Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_acetonitrile.com Output=Isavuconazole_GALJUC_2113413_APF_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-88990.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= 88992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 4-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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01047 SCF Done: E(RAPF) = -1794.20941810 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01694 -24.77187 -24.76140 -19.19648 -14.46507 Alpha occ. eigenvalues -- -14.39722 -14.39460 -14.38009 -14.36634 -10.30842 Alpha occ. eigenvalues -- -10.30427 -10.30115 -10.29969 -10.27888 -10.27054 Alpha occ. eigenvalues -- -10.26624 -10.26580 -10.26250 -10.25964 -10.25813 Alpha occ. eigenvalues -- -10.25294 -10.24645 -10.24606 -10.24376 -10.24330 Alpha occ. eigenvalues -- -10.23653 -10.23554 -10.23389 -10.23323 -10.23007 Alpha occ. eigenvalues -- -10.20790 -8.03335 -5.97980 -5.97610 -5.97344 Alpha occ. eigenvalues -- -1.25568 -1.25078 -1.10867 -1.06386 -1.00808 Alpha occ. eigenvalues -- -0.93547 -0.93064 -0.90191 -0.89941 -0.86674 Alpha occ. eigenvalues -- -0.84682 -0.83415 -0.82081 -0.79672 -0.78608 Alpha occ. eigenvalues -- -0.77572 -0.75955 -0.75062 -0.69274 -0.67889 Alpha occ. eigenvalues -- -0.66227 -0.64978 -0.64475 -0.64312 -0.62225 Alpha occ. eigenvalues -- -0.61104 -0.60825 -0.57797 -0.57610 -0.55874 Alpha occ. eigenvalues -- -0.55329 -0.55108 -0.53686 -0.52993 -0.51500 Alpha occ. eigenvalues -- -0.50527 -0.49396 -0.49195 -0.48470 -0.47909 Alpha occ. eigenvalues -- -0.47526 -0.47209 -0.46156 -0.45648 -0.45434 Alpha occ. eigenvalues -- -0.44815 -0.44566 -0.44389 -0.43738 -0.43602 Alpha occ. eigenvalues -- -0.42856 -0.42048 -0.41668 -0.41065 -0.39555 Alpha occ. eigenvalues -- -0.39443 -0.39038 -0.38972 -0.38160 -0.37785 Alpha occ. eigenvalues -- -0.37343 -0.36923 -0.36588 -0.35694 -0.35206 Alpha occ. eigenvalues -- -0.34796 -0.34489 -0.31380 -0.31304 -0.30231 Alpha occ. eigenvalues -- -0.29777 -0.29615 -0.29403 -0.28334 -0.27696 Alpha occ. eigenvalues -- -0.27098 -0.25329 -0.24342 Alpha virt. eigenvalues -- -0.06791 -0.03636 -0.02340 -0.01807 -0.00351 Alpha virt. eigenvalues -- 0.00761 0.01209 0.02993 0.03132 0.05286 Alpha virt. eigenvalues -- 0.08148 0.08898 0.09975 0.10361 0.10790 Alpha virt. eigenvalues -- 0.12122 0.12738 0.13543 0.13682 0.14368 Alpha virt. eigenvalues -- 0.15180 0.15300 0.15621 0.16123 0.17071 Alpha virt. eigenvalues -- 0.17188 0.17374 0.17746 0.18136 0.18353 Alpha virt. eigenvalues -- 0.18702 0.19622 0.19888 0.20628 0.21443 Alpha virt. eigenvalues -- 0.22435 0.22822 0.23205 0.23711 0.24759 Alpha virt. eigenvalues -- 0.25039 0.25810 0.26556 0.26885 0.27916 Alpha virt. eigenvalues -- 0.28711 0.30084 0.30263 0.30928 0.31696 Alpha virt. eigenvalues -- 0.32728 0.33200 0.34027 0.34920 0.36514 Alpha virt. eigenvalues -- 0.37244 0.38862 0.39210 0.39906 0.40405 Alpha virt. eigenvalues -- 0.43262 0.43670 0.44716 0.46893 0.47932 Alpha virt. eigenvalues -- 0.48883 0.49471 0.50210 0.50731 0.51417 Alpha virt. eigenvalues -- 0.51845 0.52944 0.53308 0.53502 0.54061 Alpha virt. eigenvalues -- 0.54102 0.54875 0.55270 0.55850 0.56360 Alpha virt. eigenvalues -- 0.56784 0.57331 0.57657 0.58285 0.58450 Alpha virt. eigenvalues -- 0.58753 0.58924 0.59267 0.59902 0.59994 Alpha virt. eigenvalues -- 0.60184 0.60925 0.61245 0.62038 0.62469 Alpha virt. eigenvalues -- 0.63566 0.63858 0.65003 0.65507 0.65705 Alpha virt. eigenvalues -- 0.65877 0.66290 0.66758 0.67723 0.68648 Alpha virt. eigenvalues -- 0.70028 0.70300 0.70915 0.71910 0.72545 Alpha virt. eigenvalues -- 0.72701 0.73957 0.74414 0.75320 0.76730 Alpha virt. eigenvalues -- 0.77095 0.77724 0.78250 0.78627 0.78918 Alpha virt. eigenvalues -- 0.79525 0.79831 0.79954 0.80562 0.81591 Alpha virt. eigenvalues -- 0.82138 0.82360 0.82624 0.83060 0.84077 Alpha virt. eigenvalues -- 0.84190 0.84524 0.85064 0.85690 0.86427 Alpha virt. eigenvalues -- 0.86978 0.87256 0.88005 0.88295 0.88629 Alpha virt. eigenvalues -- 0.89236 0.89543 0.90351 0.90898 0.91889 Alpha virt. eigenvalues -- 0.92556 0.92707 0.93852 0.94256 0.94689 Alpha virt. eigenvalues -- 0.95573 0.96486 0.96688 0.97951 0.98712 Alpha virt. eigenvalues -- 1.00033 1.00709 1.01883 1.02131 1.02345 Alpha virt. eigenvalues -- 1.03434 1.05059 1.07026 1.08478 1.09971 Alpha virt. eigenvalues -- 1.10701 1.10902 1.11435 1.11938 1.13079 Alpha virt. eigenvalues -- 1.13848 1.14876 1.16545 1.17136 1.17949 Alpha virt. eigenvalues -- 1.18791 1.19859 1.20438 1.20952 1.22024 Alpha virt. eigenvalues -- 1.22668 1.23549 1.24819 1.26739 1.27422 Alpha virt. eigenvalues -- 1.28225 1.28985 1.29209 1.30794 1.31015 Alpha virt. eigenvalues -- 1.33079 1.33124 1.34605 1.34978 1.35810 Alpha virt. eigenvalues -- 1.36469 1.36759 1.37044 1.37580 1.37824 Alpha virt. eigenvalues -- 1.38464 1.39243 1.40329 1.40897 1.42168 Alpha virt. eigenvalues -- 1.43063 1.43157 1.44194 1.45719 1.46986 Alpha virt. eigenvalues -- 1.47216 1.48509 1.49405 1.50040 1.50227 Alpha virt. eigenvalues -- 1.51081 1.51864 1.52245 1.53835 1.54076 Alpha virt. eigenvalues -- 1.55271 1.57093 1.59396 1.60740 1.62630 Alpha virt. eigenvalues -- 1.63716 1.66303 1.67006 1.68168 1.69365 Alpha virt. eigenvalues -- 1.70181 1.73646 1.74842 1.75047 1.76001 Alpha virt. eigenvalues -- 1.76911 1.77235 1.78056 1.79016 1.79762 Alpha virt. eigenvalues -- 1.80129 1.80417 1.81687 1.81952 1.83031 Alpha virt. eigenvalues -- 1.83210 1.84156 1.85244 1.86115 1.86785 Alpha virt. eigenvalues -- 1.87372 1.88510 1.88773 1.89725 1.90727 Alpha virt. eigenvalues -- 1.91724 1.92110 1.92620 1.93224 1.93542 Alpha virt. eigenvalues -- 1.94228 1.94300 1.94827 1.95394 1.96262 Alpha virt. eigenvalues -- 1.96430 1.96933 1.97357 1.98233 1.98667 Alpha virt. eigenvalues -- 2.00528 2.00936 2.02343 2.03219 2.04807 Alpha virt. eigenvalues -- 2.05287 2.06364 2.06708 2.07253 2.07997 Alpha virt. eigenvalues -- 2.09491 2.10054 2.10505 2.11398 2.11565 Alpha virt. eigenvalues -- 2.11999 2.13590 2.14456 2.15473 2.15826 Alpha virt. eigenvalues -- 2.16778 2.18179 2.20914 2.22364 2.22728 Alpha virt. eigenvalues -- 2.23300 2.24274 2.25075 2.26651 2.26735 Alpha virt. eigenvalues -- 2.27585 2.28191 2.28855 2.29472 2.30196 Alpha virt. eigenvalues -- 2.30749 2.31927 2.32415 2.32931 2.33617 Alpha virt. eigenvalues -- 2.34881 2.35192 2.36183 2.36569 2.37353 Alpha virt. eigenvalues -- 2.39367 2.39676 2.40336 2.40438 2.41213 Alpha virt. eigenvalues -- 2.41592 2.43306 2.44458 2.44890 2.45928 Alpha virt. eigenvalues -- 2.47687 2.48818 2.49217 2.49894 2.50318 Alpha virt. eigenvalues -- 2.50903 2.51584 2.52186 2.53423 2.54183 Alpha virt. eigenvalues -- 2.55851 2.56930 2.57520 2.57907 2.58823 Alpha virt. eigenvalues -- 2.59164 2.60013 2.61469 2.62394 2.62959 Alpha virt. eigenvalues -- 2.63504 2.64595 2.65339 2.65673 2.65957 Alpha virt. eigenvalues -- 2.66436 2.68971 2.69155 2.70361 2.70673 Alpha virt. eigenvalues -- 2.72019 2.73409 2.74819 2.75687 2.75937 Alpha virt. eigenvalues -- 2.77759 2.78354 2.80119 2.81673 2.82399 Alpha virt. eigenvalues -- 2.83301 2.83495 2.84970 2.86911 2.88499 Alpha virt. eigenvalues -- 2.89776 2.91246 2.91917 2.93398 2.94724 Alpha virt. eigenvalues -- 2.96350 2.97480 3.02422 3.04267 3.05672 Alpha virt. eigenvalues -- 3.06308 3.07256 3.08508 3.09211 3.13340 Alpha virt. eigenvalues -- 3.14713 3.17850 3.18245 3.19817 3.21775 Alpha virt. eigenvalues -- 3.23808 3.25806 3.26841 3.30033 3.33837 Alpha virt. eigenvalues -- 3.36557 3.37091 3.39101 3.40203 3.46517 Alpha virt. eigenvalues -- 3.47838 3.48523 3.49067 3.50109 3.52041 Alpha virt. eigenvalues -- 3.53249 3.57507 3.59092 3.77840 3.79727 Alpha virt. eigenvalues -- 3.84252 3.96682 4.04008 4.06351 4.06676 Alpha virt. eigenvalues -- 4.10450 4.11828 4.13837 4.15770 4.16165 Alpha virt. eigenvalues -- 4.19176 4.23367 4.25509 4.27731 4.31739 Alpha virt. eigenvalues -- 4.34234 4.38648 4.41317 4.43330 4.44821 Alpha virt. eigenvalues -- 4.46113 4.48188 4.53965 4.64428 4.65110 Alpha virt. eigenvalues -- 4.69095 4.76550 4.87419 4.91691 5.32292 Alpha virt. eigenvalues -- 5.76480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.280840 -0.000066 0.000000 -0.000414 -0.000012 -0.000003 2 F -0.000066 9.099259 0.000000 0.000018 -0.000025 -0.000001 3 F 0.000000 0.000000 9.090601 0.000000 -0.000000 -0.000000 4 O -0.000414 0.000018 0.000000 8.236494 -0.002624 0.002989 5 N -0.000012 -0.000025 -0.000000 -0.002624 6.728253 0.289031 6 N -0.000003 -0.000001 -0.000000 0.002989 0.289031 6.797146 7 N -0.000000 -0.000000 0.000000 -0.000062 -0.076219 -0.068153 8 N -0.081192 -0.000000 0.000000 -0.015511 -0.000028 -0.000033 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000335 -0.117819 0.468427 11 C 0.000000 0.000004 -0.000001 0.000820 0.379923 -0.106581 12 C 0.001335 -0.006620 0.000000 -0.059972 0.239262 -0.054566 13 C 0.001425 0.001778 -0.000032 0.230371 -0.051835 -0.002373 14 C -0.058211 -0.007308 0.000000 -0.048124 0.003984 -0.000012 15 C 0.000652 -0.000108 -0.000000 -0.005998 -0.000093 0.000000 16 C 0.309624 0.000263 -0.000000 -0.010339 0.000048 -0.000047 17 C 0.314332 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084348 0.000000 0.000000 0.000492 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003267 0.000000 0.000000 0.000083 -0.000000 -0.000004 21 C 0.000243 -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 -0.000217 -0.060838 0.003602 -0.050957 -0.003828 0.000047 27 C 0.000003 0.002906 -0.038335 -0.008814 0.000855 0.000018 28 C 0.000000 -0.000060 0.286592 0.000759 -0.000011 0.000001 29 C 0.000000 0.002964 -0.043376 -0.000007 0.000011 0.000000 30 C -0.000001 -0.042654 0.003358 -0.000061 -0.000005 0.000000 31 C -0.000025 0.280262 0.000108 0.003010 -0.000939 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005404 -0.047871 33 H -0.000000 -0.000079 -0.000000 0.000027 -0.041638 0.003081 34 H 0.000993 0.000002 0.000000 0.284485 -0.000762 0.003051 35 H -0.002001 0.015903 -0.000000 0.003453 0.000000 -0.000002 36 H -0.027989 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000056 -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 0.000109 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.000759 0.015802 -0.000030 0.000005 42 H -0.000000 -0.000018 -0.000949 0.000000 0.000000 -0.000000 43 H 0.000000 0.000043 -0.000018 0.000000 0.000000 0.000000 44 H 0.000118 0.014578 -0.000000 0.003260 -0.032218 0.002858 45 H -0.001004 0.000122 -0.000000 -0.002022 -0.034547 0.005250 46 H 0.000113 -0.000005 0.000000 0.011882 -0.000002 -0.000000 47 H 0.002565 -0.000002 0.000000 0.000161 0.000001 -0.000000 48 H -0.000238 0.000055 -0.000000 0.000042 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081192 -0.000000 -0.000000 0.000000 0.001335 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006620 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000062 -0.015511 0.000000 0.000335 0.000820 -0.059972 5 N -0.076219 -0.000028 -0.000000 -0.117819 0.379923 0.239262 6 N -0.068153 -0.000033 -0.000000 0.468427 -0.106581 -0.054566 7 N 6.770499 0.000000 0.000000 0.452955 0.506623 0.005896 8 N 0.000000 6.966047 -0.000000 0.000001 -0.000003 -0.005385 9 N 0.000000 -0.000000 6.744543 -0.000000 -0.000000 0.000000 10 C 0.452955 0.000001 -0.000000 4.722479 -0.127328 0.008854 11 C 0.506623 -0.000003 -0.000000 -0.127328 4.710047 -0.037712 12 C 0.005896 -0.005385 0.000000 0.008854 -0.037712 5.090427 13 C 0.000007 -0.002947 0.000000 0.000244 -0.003966 0.333088 14 C 0.000000 -0.061370 0.000000 0.000006 0.000116 -0.070486 15 C 0.000000 -0.004902 -0.000000 -0.000000 -0.000000 0.005179 16 C -0.000000 0.402676 0.000000 0.000001 -0.000010 -0.008164 17 C 0.000000 -0.102818 -0.000000 0.000000 0.000000 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-0.000033 35 H 0.000003 0.000761 0.000184 0.004761 -0.003129 -0.003413 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 0.000073 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000047 0.000003 -0.000010 42 H -0.004852 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510452 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.517780 -0.019762 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019762 0.513347 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.542402 -0.026481 -0.025325 47 H -0.000000 -0.000001 -0.000003 -0.026481 0.545679 -0.025646 48 H -0.000001 -0.000006 -0.000003 -0.025325 -0.025646 0.542615 Mulliken charges: 1 1 S 0.340150 2 F -0.300358 3 F -0.300794 4 O -0.589544 5 N -0.284138 6 N -0.292245 7 N -0.520375 8 N -0.527055 9 N -0.538136 10 C 0.182160 11 C 0.273671 12 C -0.117469 13 C 0.240065 14 C -0.168655 15 C -0.378543 16 C 0.058607 17 C -0.394882 18 C 0.266604 19 C 0.283551 20 C 0.061657 21 C -0.155905 22 C -0.116195 23 C 0.039879 24 C -0.112704 25 C -0.145799 26 C -0.043986 27 C -0.188461 28 C 0.356180 29 C -0.188519 30 C -0.181763 31 C 0.331160 32 H 0.162618 33 H 0.188562 34 H 0.351267 35 H 0.170802 36 H 0.208741 37 H 0.163457 38 H 0.174980 39 H 0.174124 40 H 0.168850 41 H 0.176791 42 H 0.172003 43 H 0.175168 44 H 0.183299 45 H 0.183553 46 H 0.153850 47 H 0.151309 48 H 0.152469 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340150 2 F -0.300358 3 F -0.300794 4 O -0.238278 5 N -0.284138 6 N -0.292245 7 N -0.520375 8 N -0.527055 9 N -0.538136 10 C 0.344778 11 C 0.462233 12 C 0.249384 13 C 0.240065 14 C 0.002147 15 C 0.079085 16 C 0.058607 17 C -0.186141 18 C 0.266604 19 C 0.283551 20 C 0.061657 21 C 0.007551 22 C 0.058785 23 C 0.039879 24 C 0.061421 25 C 0.023051 26 C -0.043986 27 C -0.011670 28 C 0.356180 29 C -0.016516 30 C -0.006595 31 C 0.331160 Electronic spatial extent (au): = 99931.6796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0616 Y= 0.9533 Z= -3.2908 Tot= 11.5800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4637 YY= -188.4472 ZZ= -231.0905 XY= -90.5248 XZ= -84.3197 YZ= -7.2453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5368 YY= 17.5532 ZZ= -25.0900 XY= -90.5248 XZ= -84.3197 YZ= -7.2453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.4367 YYY= -4966.8703 ZZZ= -3861.1824 XYY= -942.3653 XXY= -1657.0468 XXZ= -1195.6700 XZZ= -944.6701 YZZ= -1539.7735 YYZ= -1189.6680 XYZ= -526.6831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4045.5041 YYYY= -91371.7280 ZZZZ= -58228.2445 XXXY= -2147.9385 XXXZ= -2763.7285 YYYX= -11057.7166 YYYZ= -26845.3305 ZZZX= -11853.1552 ZZZY= -23607.4901 XXYY= -15930.1246 XXZZ= -10717.4657 YYZZ= -21406.2822 XXYZ= -8349.3077 YYXZ= -4711.4818 ZZXY= -5091.2176 N-N= 3.119521604711D+03 E-N=-1.043898863689D+04 KE= 1.781270172205D+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 0.001046672 -0.000625458 0.000615214 2 9 0.001574407 -0.000502068 -0.000737842 3 9 0.002998711 -0.000909527 -0.001589746 4 8 0.003516062 0.000161692 0.000824656 5 7 0.001213597 0.001973351 -0.002049877 6 7 0.000803817 0.001449362 -0.001337270 7 7 0.002761658 0.000082275 0.001293564 8 7 0.002317705 0.000106585 -0.000647252 9 7 0.001195395 -0.000642260 0.001008321 10 6 0.002835314 0.000113181 0.001929170 11 6 -0.005361413 -0.002720037 -0.000428543 12 6 -0.002876520 -0.000975281 -0.000228513 13 6 -0.002350685 0.000663771 -0.000963913 14 6 -0.000063701 0.000509015 0.000079809 15 6 0.000250905 0.000203735 -0.000151428 16 6 -0.001930650 0.000507390 0.000364255 17 6 -0.000234019 0.000026170 -0.000180953 18 6 -0.000441738 0.000317271 -0.000113949 19 6 -0.001832488 0.001057379 -0.001720309 20 6 -0.000470466 0.000056259 -0.000356653 21 6 -0.000847860 0.000574162 0.000985084 22 6 -0.000210885 -0.000058790 0.001585872 23 6 -0.000187646 0.000100051 -0.000083888 24 6 0.001700520 -0.000615823 -0.000857838 25 6 0.000596040 -0.000107301 -0.000338174 26 6 -0.000157272 0.000242352 0.000530478 27 6 0.000609587 0.000196748 -0.000383605 28 6 -0.003565340 0.001010255 0.002074873 29 6 0.000514598 -0.000117632 -0.000371998 30 6 -0.000187080 0.000044082 0.000025379 31 6 -0.001242580 0.000417593 0.000592789 32 1 0.000390964 0.000024846 0.000273964 33 1 -0.000327273 -0.000100615 0.000385552 34 1 -0.001711390 -0.001627339 0.000663954 35 1 0.000396200 -0.000389017 0.000185845 36 1 -0.000414239 0.000187749 0.000087747 37 1 0.000229979 -0.000373843 0.000167868 38 1 -0.000579251 0.000247312 -0.000143758 39 1 -0.000137907 0.000032636 -0.000490835 40 1 0.000378552 -0.000318027 0.000073542 41 1 -0.000010510 -0.000253366 -0.000463804 42 1 -0.000383554 0.000163946 -0.000072597 43 1 0.000229399 -0.000013072 -0.000219555 44 1 0.000534444 -0.000230757 0.000538832 45 1 -0.000489661 0.000222652 -0.000388135 46 1 -0.000026585 -0.000440233 0.000065822 47 1 0.000202918 0.000377291 0.000027322 48 1 -0.000256728 -0.000048666 -0.000059477 ------------------------------------------------------------------- Cartesian Forces: Max 0.005361413 RMS 0.001119612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004734846 RMS 0.000723586 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=-8.15749815D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05511526 RMS(Int)= 0.00062504 Iteration 2 RMS(Cart)= 0.00107487 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00055 0.00000 -0.00180 -0.00179 3.28814 R2 3.24315 -0.00090 0.00000 -0.00280 -0.00280 3.24035 R3 2.56382 -0.00180 0.00000 -0.00334 -0.00334 2.56047 R4 2.53228 0.00350 0.00000 0.00611 0.00611 2.53839 R5 2.64509 0.00256 0.00000 0.00559 0.00559 2.65068 R6 1.84082 0.00145 0.00000 0.00276 0.00276 1.84358 R7 2.55084 0.00180 0.00000 0.00294 0.00294 2.55377 R8 2.54926 -0.00291 0.00000 -0.00548 -0.00548 2.54378 R9 2.72490 0.00241 0.00000 0.00612 0.00612 2.73103 R10 2.49683 0.00034 0.00000 0.00060 0.00060 2.49743 R11 2.56605 0.00025 0.00000 0.00080 0.00080 2.56686 R12 2.49086 0.00473 0.00000 0.00772 0.00772 2.49858 R13 2.46268 0.00089 0.00000 0.00141 0.00141 2.46409 R14 2.60429 0.00047 0.00000 0.00105 0.00105 2.60533 R15 2.19673 0.00169 0.00000 0.00134 0.00134 2.19807 R16 2.04355 0.00048 0.00000 0.00133 0.00133 2.04488 R17 2.04342 -0.00015 0.00000 -0.00041 -0.00041 2.04302 R18 2.93810 -0.00013 0.00000 -0.00046 -0.00046 2.93764 R19 2.06374 -0.00069 0.00000 -0.00198 -0.00198 2.06176 R20 2.06327 -0.00036 0.00000 -0.00103 -0.00103 2.06225 R21 2.96117 -0.00094 0.00000 -0.00356 -0.00356 2.95761 R22 2.88145 0.00069 0.00000 0.00231 0.00231 2.88376 R23 2.89930 -0.00001 0.00000 -0.00002 -0.00002 2.89928 R24 2.84190 -0.00019 0.00000 -0.00060 -0.00060 2.84129 R25 2.06775 -0.00058 0.00000 -0.00167 -0.00167 2.06607 R26 2.06373 0.00023 0.00000 0.00066 0.00066 2.06439 R27 2.06620 -0.00037 0.00000 -0.00108 -0.00108 2.06512 R28 2.06504 0.00004 0.00000 0.00013 0.00013 2.06517 R29 2.59217 0.00027 0.00000 0.00052 0.00052 2.59269 R30 2.04152 0.00025 0.00000 0.00069 0.00069 2.04221 R31 2.77717 -0.00019 0.00000 -0.00054 -0.00054 2.77663 R32 2.70264 -0.00104 0.00000 -0.00252 -0.00252 2.70011 R33 2.64943 0.00116 0.00000 0.00254 0.00254 2.65198 R34 2.64825 0.00137 0.00000 0.00301 0.00301 2.65126 R35 2.61752 -0.00019 0.00000 -0.00038 -0.00038 2.61714 R36 2.05135 -0.00028 0.00000 -0.00078 -0.00078 2.05057 R37 2.64930 0.00116 0.00000 0.00256 0.00256 2.65187 R38 2.05005 -0.00005 0.00000 -0.00014 -0.00014 2.04991 R39 2.64748 0.00096 0.00000 0.00211 0.00211 2.64960 R40 2.61949 -0.00032 0.00000 -0.00068 -0.00068 2.61881 R41 2.05012 0.00005 0.00000 0.00014 0.00014 2.05026 R42 2.04894 -0.00002 0.00000 -0.00005 -0.00005 2.04889 R43 2.63717 0.00069 0.00000 0.00152 0.00152 2.63869 R44 2.63889 0.00010 0.00000 0.00025 0.00025 2.63914 R45 2.62125 -0.00012 0.00000 -0.00026 -0.00026 2.62099 R46 2.04616 -0.00006 0.00000 -0.00017 -0.00017 2.04600 R47 2.62090 -0.00011 0.00000 -0.00027 -0.00027 2.62063 R48 2.62902 -0.00015 0.00000 -0.00034 -0.00034 2.62868 R49 2.04878 0.00008 0.00000 0.00022 0.00022 2.04899 R50 2.61794 0.00029 0.00000 0.00062 0.00061 2.61856 R51 2.04952 -0.00009 0.00000 -0.00026 -0.00026 2.04926 A1 1.56245 0.00031 0.00000 0.00072 0.00073 1.56318 A2 1.86617 -0.00157 0.00000 -0.00976 -0.00976 1.85641 A3 1.91329 -0.00054 0.00000 -0.00298 -0.00299 1.91030 A4 2.10048 0.00179 0.00000 0.00758 0.00759 2.10806 A5 2.26858 -0.00126 0.00000 -0.00459 -0.00459 2.26399 A6 1.78406 0.00237 0.00000 0.00888 0.00888 1.79294 A7 1.78362 0.00098 0.00000 0.00575 0.00575 1.78937 A8 1.96268 -0.00108 0.00000 -0.00381 -0.00380 1.95888 A9 2.01459 -0.00245 0.00000 -0.01013 -0.01013 2.00446 A10 2.11988 0.00121 0.00000 0.00495 0.00495 2.12483 A11 2.14869 0.00125 0.00000 0.00519 0.00519 2.15388 A12 1.92920 -0.00036 0.00000 -0.00150 -0.00150 1.92770 A13 2.14614 -0.00023 0.00000 -0.00178 -0.00178 2.14436 A14 2.20783 0.00059 0.00000 0.00326 0.00326 2.21109 A15 1.96903 -0.00099 0.00000 -0.00412 -0.00412 1.96490 A16 1.90734 -0.00014 0.00000 -0.00396 -0.00396 1.90338 A17 1.85098 0.00078 0.00000 0.00722 0.00723 1.85821 A18 1.92429 0.00067 0.00000 0.00269 0.00267 1.92697 A19 1.91268 0.00007 0.00000 0.00144 0.00144 1.91413 A20 1.89705 -0.00039 0.00000 -0.00318 -0.00318 1.89387 A21 1.92286 0.00008 0.00000 -0.00316 -0.00321 1.91965 A22 1.92479 -0.00077 0.00000 -0.00821 -0.00825 1.91653 A23 1.86721 0.00054 0.00000 0.00785 0.00787 1.87509 A24 1.91051 -0.00019 0.00000 -0.00418 -0.00422 1.90629 A25 1.91273 -0.00034 0.00000 0.00075 0.00077 1.91349 A26 1.92542 0.00070 0.00000 0.00724 0.00725 1.93267 A27 1.94337 0.00053 0.00000 0.00116 0.00113 1.94451 A28 1.93001 -0.00148 0.00000 -0.01158 -0.01157 1.91844 A29 1.88430 0.00046 0.00000 0.00562 0.00562 1.88992 A30 1.91188 0.00061 0.00000 0.00105 0.00103 1.91292 A31 1.90423 -0.00046 0.00000 0.00060 0.00059 1.90482 A32 1.88889 0.00034 0.00000 0.00342 0.00343 1.89232 A33 1.91977 0.00046 0.00000 0.00376 0.00375 1.92352 A34 1.93030 -0.00046 0.00000 -0.00415 -0.00415 1.92615 A35 1.93003 0.00011 0.00000 0.00107 0.00106 1.93110 A36 1.89840 -0.00008 0.00000 -0.00126 -0.00126 1.89715 A37 1.89357 -0.00002 0.00000 0.00234 0.00232 1.89589 A38 1.89092 -0.00001 0.00000 -0.00175 -0.00175 1.88916 A39 1.98123 0.00040 0.00000 0.00182 0.00181 1.98304 A40 2.13488 0.00111 0.00000 0.00444 0.00441 2.13929 A41 2.16682 -0.00151 0.00000 -0.00600 -0.00602 2.16080 A42 1.92858 -0.00017 0.00000 -0.00104 -0.00104 1.92754 A43 2.10936 -0.00029 0.00000 -0.00180 -0.00181 2.10755 A44 2.24486 0.00047 0.00000 0.00297 0.00297 2.24783 A45 1.98976 0.00054 0.00000 0.00231 0.00231 1.99206 A46 2.08812 -0.00022 0.00000 -0.00094 -0.00094 2.08718 A47 2.20517 -0.00032 0.00000 -0.00132 -0.00132 2.20385 A48 2.11742 -0.00040 0.00000 -0.00165 -0.00165 2.11577 A49 2.09288 -0.00012 0.00000 -0.00054 -0.00054 2.09234 A50 2.07288 0.00052 0.00000 0.00220 0.00220 2.07508 A51 2.10968 -0.00033 0.00000 -0.00129 -0.00129 2.10840 A52 2.09592 0.00049 0.00000 0.00274 0.00273 2.09865 A53 2.07737 -0.00017 0.00000 -0.00138 -0.00138 2.07598 A54 2.09280 -0.00058 0.00000 -0.00243 -0.00243 2.09037 A55 2.10224 -0.00036 0.00000 -0.00286 -0.00286 2.09937 A56 2.08810 0.00095 0.00000 0.00531 0.00530 2.09340 A57 2.09549 -0.00043 0.00000 -0.00180 -0.00180 2.09369 A58 2.09905 -0.00081 0.00000 -0.00333 -0.00333 2.09572 A59 2.08864 0.00124 0.00000 0.00512 0.00512 2.09376 A60 2.09396 -0.00089 0.00000 -0.00387 -0.00387 2.09009 A61 2.08830 0.00096 0.00000 0.00513 0.00513 2.09343 A62 2.10092 -0.00007 0.00000 -0.00126 -0.00126 2.09966 A63 2.10833 0.00004 0.00000 0.00029 0.00029 2.10861 A64 2.07924 0.00048 0.00000 0.00296 0.00296 2.08220 A65 2.09559 -0.00052 0.00000 -0.00325 -0.00325 2.09234 A66 2.09785 0.00086 0.00000 0.00335 0.00335 2.10120 A67 2.14187 -0.00025 0.00000 -0.00108 -0.00108 2.14079 A68 2.04331 -0.00060 0.00000 -0.00224 -0.00224 2.04107 A69 2.09565 0.00003 0.00000 0.00021 0.00020 2.09585 A70 2.08370 0.00038 0.00000 0.00235 0.00234 2.08604 A71 2.10382 -0.00041 0.00000 -0.00251 -0.00252 2.10130 A72 2.07330 -0.00059 0.00000 -0.00233 -0.00233 2.07097 A73 2.07598 0.00013 0.00000 0.00054 0.00054 2.07652 A74 2.13390 0.00046 0.00000 0.00179 0.00179 2.13569 A75 2.06467 -0.00034 0.00000 -0.00165 -0.00165 2.06302 A76 2.09623 0.00059 0.00000 0.00346 0.00346 2.09968 A77 2.12229 -0.00025 0.00000 -0.00180 -0.00180 2.12048 A78 2.08201 0.00008 0.00000 0.00033 0.00033 2.08234 A79 2.12203 -0.00035 0.00000 -0.00209 -0.00209 2.11994 A80 2.07914 0.00027 0.00000 0.00176 0.00176 2.08091 A81 2.08501 -0.00045 0.00000 -0.00183 -0.00183 2.08318 A82 2.05134 0.00008 0.00000 0.00025 0.00025 2.05159 A83 2.14683 0.00037 0.00000 0.00157 0.00157 2.14841 A84 3.13970 0.00012 0.00000 0.00651 0.00651 3.14621 A85 3.14462 -0.00014 0.00000 -0.00812 -0.00812 3.13650 D1 -0.00051 -0.00003 0.00000 -0.00301 -0.00302 -0.00353 D2 3.11788 0.00011 0.00000 0.00885 0.00889 3.12677 D3 0.00734 0.00003 0.00000 0.00198 0.00198 0.00932 D4 -3.10684 -0.00008 0.00000 -0.00259 -0.00258 -3.10941 D5 1.18463 0.00083 0.00000 0.05339 0.05341 1.23803 D6 -0.92626 0.00152 0.00000 0.06601 0.06599 -0.86028 D7 -3.02059 0.00078 0.00000 0.05718 0.05719 -2.96340 D8 0.00424 -0.00001 0.00000 -0.00062 -0.00062 0.00362 D9 3.10604 -0.00004 0.00000 -0.00047 -0.00047 3.10557 D10 -0.00625 0.00007 0.00000 0.00271 0.00270 -0.00355 D11 3.14138 0.00018 0.00000 0.00625 0.00624 -3.13557 D12 -3.10303 0.00002 0.00000 0.00217 0.00217 -3.10086 D13 0.04460 0.00012 0.00000 0.00571 0.00571 0.05030 D14 -1.59524 0.00017 0.00000 0.00986 0.00987 -1.58537 D15 2.54066 0.00009 0.00000 0.01214 0.01214 2.55280 D16 0.49863 0.00019 0.00000 0.01397 0.01397 0.51260 D17 1.49743 0.00017 0.00000 0.01018 0.01018 1.50762 D18 -0.64985 0.00009 0.00000 0.01246 0.01245 -0.63740 D19 -2.69188 0.00019 0.00000 0.01428 0.01428 -2.67760 D20 -0.00104 -0.00005 0.00000 -0.00162 -0.00161 -0.00265 D21 3.13275 -0.00001 0.00000 -0.00034 -0.00034 3.13240 D22 -0.00254 0.00009 0.00000 0.00317 0.00316 0.00063 D23 -3.13618 0.00005 0.00000 0.00188 0.00187 -3.13431 D24 0.00514 -0.00009 0.00000 -0.00336 -0.00337 0.00177 D25 3.14044 -0.00020 0.00000 -0.00708 -0.00710 3.13334 D26 -0.00654 0.00003 0.00000 0.00318 0.00318 -0.00336 D27 -3.12443 -0.00015 0.00000 -0.00909 -0.00906 -3.13349 D28 0.01252 -0.00000 0.00000 -0.00162 -0.00161 0.01091 D29 3.13718 0.00004 0.00000 0.00120 0.00120 3.13838 D30 0.87210 0.00093 0.00000 0.06305 0.06305 0.93515 D31 2.99152 -0.00010 0.00000 0.04813 0.04813 3.03965 D32 -1.17788 0.00043 0.00000 0.05489 0.05489 -1.12298 D33 3.00990 0.00055 0.00000 0.05699 0.05699 3.06689 D34 -1.15386 -0.00049 0.00000 0.04207 0.04207 -1.11180 D35 0.95993 0.00005 0.00000 0.04883 0.04883 1.00876 D36 -1.18590 0.00053 0.00000 0.05563 0.05563 -1.13027 D37 0.93352 -0.00050 0.00000 0.04071 0.04071 0.97423 D38 3.04731 0.00003 0.00000 0.04747 0.04747 3.09478 D39 -1.03546 -0.00045 0.00000 -0.02077 -0.02075 -1.05621 D40 1.09441 -0.00034 0.00000 -0.02669 -0.02666 1.06775 D41 -3.12537 -0.00050 0.00000 -0.02577 -0.02576 3.13206 D42 3.12948 0.00006 0.00000 -0.00889 -0.00891 3.12057 D43 -1.02384 0.00018 0.00000 -0.01481 -0.01481 -1.03865 D44 1.03957 0.00002 0.00000 -0.01389 -0.01391 1.02566 D45 1.02339 0.00017 0.00000 -0.01171 -0.01171 1.01168 D46 -3.12993 0.00028 0.00000 -0.01762 -0.01762 3.13564 D47 -1.06652 0.00012 0.00000 -0.01670 -0.01672 -1.08324 D48 -0.02646 0.00001 0.00000 0.02575 0.02576 -0.00070 D49 3.13485 -0.00003 0.00000 0.02318 0.02319 -3.12514 D50 2.05804 0.00022 0.00000 0.02695 0.02695 2.08499 D51 -1.06383 0.00019 0.00000 0.02438 0.02438 -1.03946 D52 -2.12039 0.00021 0.00000 0.02682 0.02681 -2.09358 D53 1.04093 0.00018 0.00000 0.02425 0.02424 1.06516 D54 0.99931 -0.00040 0.00000 0.00123 0.00123 1.00055 D55 3.09667 -0.00050 0.00000 -0.00056 -0.00057 3.09610 D56 -1.09185 -0.00074 0.00000 -0.00476 -0.00476 -1.09662 D57 -1.14101 0.00070 0.00000 0.01439 0.01440 -1.12662 D58 0.95634 0.00060 0.00000 0.01259 0.01259 0.96894 D59 3.05101 0.00036 0.00000 0.00840 0.00840 3.05941 D60 3.07737 0.00021 0.00000 0.00927 0.00927 3.08664 D61 -1.10847 0.00010 0.00000 0.00747 0.00747 -1.10100 D62 0.98620 -0.00013 0.00000 0.00328 0.00328 0.98948 D63 2.35453 0.00009 0.00000 0.02652 0.02651 2.38104 D64 -0.81278 0.00027 0.00000 0.03978 0.03977 -0.77301 D65 -1.78041 0.00018 0.00000 0.02095 0.02096 -1.75944 D66 1.33547 0.00037 0.00000 0.03422 0.03422 1.36969 D67 0.29392 0.00018 0.00000 0.02429 0.02429 0.31821 D68 -2.87338 0.00036 0.00000 0.03755 0.03755 -2.83583 D69 -0.01264 -0.00002 0.00000 -0.00070 -0.00070 -0.01335 D70 -3.13596 -0.00007 0.00000 -0.00374 -0.00375 -3.13970 D71 3.09882 0.00007 0.00000 0.00421 0.00422 3.10304 D72 -0.02449 0.00003 0.00000 0.00117 0.00118 -0.02331 D73 2.85707 0.00000 0.00000 0.00123 0.00123 2.85830 D74 -0.28821 0.00004 0.00000 0.00349 0.00349 -0.28472 D75 -0.30373 0.00006 0.00000 0.00446 0.00446 -0.29928 D76 2.83417 0.00010 0.00000 0.00672 0.00672 2.84089 D77 3.12519 0.00006 0.00000 0.00311 0.00310 3.12830 D78 -0.03912 0.00014 0.00000 0.00666 0.00666 -0.03246 D79 -0.01275 0.00002 0.00000 0.00087 0.00087 -0.01188 D80 3.10612 0.00010 0.00000 0.00443 0.00443 3.11055 D81 -3.12825 -0.00007 0.00000 -0.00345 -0.00345 -3.13171 D82 0.00643 -0.00010 0.00000 -0.00479 -0.00479 0.00164 D83 0.00974 -0.00003 0.00000 -0.00126 -0.00125 0.00849 D84 -3.13876 -0.00006 0.00000 -0.00259 -0.00259 -3.14135 D85 0.00640 0.00001 0.00000 0.00053 0.00052 0.00692 D86 3.13742 0.00004 0.00000 0.00151 0.00151 3.13893 D87 -3.11272 -0.00007 0.00000 -0.00304 -0.00304 -3.11576 D88 0.01831 -0.00005 0.00000 -0.00205 -0.00205 0.01626 D89 3.14157 -0.00003 0.00000 -0.00146 -0.00146 3.14011 D90 0.00312 -0.00003 0.00000 -0.00156 -0.00156 0.00156 D91 0.01045 -0.00005 0.00000 -0.00239 -0.00239 0.00806 D92 -3.12799 -0.00005 0.00000 -0.00249 -0.00249 -3.13048 D93 3.13867 0.00002 0.00000 0.00108 0.00108 3.13974 D94 -0.00060 0.00006 0.00000 0.00275 0.00275 0.00215 D95 -0.00608 0.00003 0.00000 0.00118 0.00118 -0.00490 D96 3.13784 0.00006 0.00000 0.00285 0.00286 3.14069 D97 -0.00044 0.00001 0.00000 0.00023 0.00023 -0.00021 D98 -3.13505 0.00003 0.00000 0.00155 0.00155 -3.13350 D99 3.13881 -0.00003 0.00000 -0.00144 -0.00144 3.13737 D100 0.00419 -0.00000 0.00000 -0.00012 -0.00012 0.00407 D101 -3.12465 -0.00004 0.00000 -0.00228 -0.00228 -3.12693 D102 0.00978 0.00013 0.00000 0.00494 0.00494 0.01472 D103 -0.00169 -0.00000 0.00000 0.00015 0.00015 -0.00153 D104 3.13274 0.00016 0.00000 0.00737 0.00738 3.14012 D105 -0.01481 0.00009 0.00000 0.00412 0.00412 -0.01069 D106 3.12358 0.00005 0.00000 0.00223 0.00223 3.12582 D107 -3.13726 0.00004 0.00000 0.00157 0.00157 -3.13569 D108 0.00113 -0.00000 0.00000 -0.00032 -0.00032 0.00082 D109 -3.14030 -0.00002 0.00000 -0.00103 -0.00103 -3.14133 D110 0.00112 0.00000 0.00000 0.00005 0.00005 0.00117 D111 0.00855 -0.00019 0.00000 -0.00835 -0.00834 0.00021 D112 -3.13322 -0.00016 0.00000 -0.00727 -0.00727 -3.14048 D113 3.14153 0.00003 0.00000 0.00098 0.00099 -3.14067 D114 -0.00172 0.00004 0.00000 0.00181 0.00182 0.00009 D115 0.00011 -0.00000 0.00000 -0.00009 -0.00009 0.00002 D116 3.14004 0.00002 0.00000 0.00074 0.00074 3.14078 D117 -0.00069 -0.00000 0.00000 -0.00006 -0.00007 -0.00075 D118 -3.14108 -0.00002 0.00000 -0.00065 -0.00065 3.14146 D119 -3.14060 -0.00002 0.00000 -0.00091 -0.00091 -3.14150 D120 0.00220 -0.00003 0.00000 -0.00149 -0.00149 0.00071 D121 3.13851 -0.00004 0.00000 -0.00158 -0.00159 3.13692 D122 0.00006 0.00000 0.00000 0.00028 0.00028 0.00033 D123 -0.00426 -0.00002 0.00000 -0.00102 -0.00102 -0.00528 D124 3.14047 0.00002 0.00000 0.00084 0.00084 3.14132 Item Value Threshold Converged? Maximum Force 0.004735 0.000002 NO RMS Force 0.000724 0.000001 NO Maximum Displacement 0.219325 0.000006 NO RMS Displacement 0.055136 0.000004 NO Predicted change in Energy=-4.284983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987627 7.929902 6.678282 2 9 0 -1.973513 10.866134 2.809722 3 9 0 2.380045 9.340848 -0.040750 4 8 0 1.048374 8.391486 4.474921 5 7 0 1.100642 11.170698 5.111630 6 7 0 2.094183 10.896175 5.985581 7 7 0 2.714319 12.558517 4.588334 8 7 0 -0.496817 7.380862 6.477273 9 7 0 3.810297 4.294285 11.965615 10 6 0 3.036583 11.753294 5.633705 11 6 0 1.489902 12.160830 4.286934 12 6 0 -0.127409 10.408917 5.124730 13 6 0 -0.075551 9.176624 4.178511 14 6 0 -1.378319 8.329324 4.364025 15 6 0 -1.393099 7.112793 3.429306 16 6 0 -1.491880 7.870238 5.791259 17 6 0 -2.194196 7.247252 8.036490 18 6 0 -0.869148 7.027309 7.756780 19 6 0 3.012883 4.758235 11.257206 20 6 0 0.128467 6.453386 8.670187 21 6 0 -0.101270 6.392786 10.053293 22 6 0 0.838451 5.835731 10.904553 23 6 0 2.039748 5.332171 10.382457 24 6 0 2.285296 5.396127 9.003502 25 6 0 1.335878 5.952179 8.160953 26 6 0 0.062656 9.645562 2.732919 27 6 0 1.172886 9.272892 1.972491 28 6 0 1.300667 9.717022 0.664781 29 6 0 0.355934 10.534413 0.062702 30 6 0 -0.754908 10.915104 0.808416 31 6 0 -0.880441 10.469201 2.114372 32 1 0 3.984740 11.801785 6.152933 33 1 0 0.856719 12.555761 3.504679 34 1 0 0.868427 7.967518 5.334939 35 1 0 -2.237188 8.966505 4.136667 36 1 0 -2.740049 7.028871 8.943270 37 1 0 -1.014876 6.800043 10.473943 38 1 0 0.653265 5.795454 11.972634 39 1 0 3.214533 5.007467 8.600287 40 1 0 1.520352 5.995872 7.093431 41 1 0 1.930675 8.636152 2.411294 42 1 0 0.489899 10.862691 -0.961970 43 1 0 -1.525774 11.553001 0.390303 44 1 0 -0.955890 11.064014 4.851176 45 1 0 -0.274038 10.076109 6.153644 46 1 0 -0.511159 6.492165 3.603663 47 1 0 -2.286774 6.508946 3.605258 48 1 0 -1.395255 7.430362 2.383624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961414 0.000000 3 F 8.714817 5.422652 0.000000 4 O 4.621381 4.246006 4.802699 0.000000 5 N 5.447118 3.852528 5.615358 2.851692 0.000000 6 N 5.924812 5.160730 6.230363 3.106328 1.351399 7 N 7.635715 5.291823 5.647437 4.489140 2.191765 8 N 2.558512 5.270548 7.389350 2.723672 4.333557 9 N 9.348015 12.667756 13.102146 8.973616 10.079901 10 C 7.211142 5.819192 6.200836 4.074003 2.088025 11 C 6.608143 3.981662 5.241517 3.799768 1.346108 12 C 4.091439 2.996066 5.840401 2.423787 1.445196 13 C 4.035264 2.886224 4.884576 1.402679 2.496091 14 C 2.846962 3.034059 5.877969 2.430021 3.844160 15 C 3.710260 3.848159 5.589466 2.947738 5.051292 16 C 1.740007 4.254048 7.153099 2.908150 4.251600 17 C 1.714722 6.361140 9.515704 4.950586 5.899508 18 C 2.542791 6.358426 8.758492 4.038374 5.295712 19 C 8.187316 11.555542 12.208383 7.940982 9.085398 20 C 3.982188 7.631232 9.449203 4.711975 5.988446 21 C 4.699413 8.716963 10.804522 6.036118 6.978042 22 C 6.073368 9.936719 11.595776 6.922147 7.879631 23 C 6.763403 10.201829 11.172669 6.726159 7.921612 24 C 6.295267 9.296308 9.867538 5.568680 7.063692 25 C 4.980200 7.983401 8.935395 4.429414 6.048690 26 C 5.273860 2.375222 3.627172 2.361974 3.010270 27 C 6.423235 3.624804 2.348401 2.656038 3.668935 28 C 7.599042 4.079398 1.343256 4.042012 4.682697 29 C 7.856766 3.616972 2.352089 4.953715 5.143066 30 C 6.953545 2.343635 3.609333 4.802471 4.693192 31 C 5.631833 1.354945 4.067984 3.689094 3.660648 32 H 7.992582 6.895889 6.855141 4.802927 3.130592 33 H 6.800685 3.368682 5.022574 4.280104 2.135460 34 H 4.083519 4.780723 5.750570 0.975583 3.219341 35 H 2.845613 2.332144 6.237770 3.352608 4.117053 36 H 2.450169 7.275477 10.595905 6.014567 6.825475 37 H 4.424406 8.728823 11.337545 6.540486 7.234117 38 H 6.770682 10.796791 12.644089 7.944255 8.727358 39 H 7.120500 9.735011 9.702684 5.758687 7.390851 40 H 4.922875 7.367273 7.926189 3.580269 5.557205 41 H 6.549478 4.513784 2.590568 2.257626 3.795352 42 H 8.892012 4.504894 2.595632 5.998211 6.111996 43 H 7.402874 2.554574 4.509418 5.771094 5.416193 44 H 4.157996 2.289595 6.166741 3.361703 2.075702 45 H 3.499287 3.833297 6.779032 2.721183 2.042955 46 H 4.201578 4.679789 5.454888 2.607423 5.173059 47 H 3.457424 4.440280 6.564468 3.927274 5.956146 48 H 4.607523 3.510052 4.876518 3.356874 5.259433 6 7 8 9 10 6 N 0.000000 7 N 2.258373 0.000000 8 N 4.394595 6.378683 0.000000 9 N 9.071428 11.132070 7.628899 0.000000 10 C 1.321585 1.358322 5.684600 9.814711 0.000000 11 C 2.202251 1.322193 5.620740 11.235164 2.090956 12 C 2.431863 3.603321 3.336907 9.984586 3.475234 13 C 3.306071 4.403240 2.947292 9.978780 4.294437 14 C 4.612639 5.889488 2.478395 10.049252 5.729486 15 C 5.745403 6.918825 3.188305 10.386911 6.783488 16 C 4.696159 6.412418 1.303938 8.889500 5.967405 17 C 5.992584 8.012043 2.308702 7.759639 7.310187 18 C 5.185229 7.312629 1.378684 6.861554 6.488228 19 C 8.142994 10.266811 6.484129 1.163170 8.975254 20 C 5.550632 7.785934 2.461719 5.392351 6.765085 21 C 6.453434 8.706868 3.731041 4.833327 7.623249 22 C 7.168071 9.413255 4.875570 3.511948 8.223818 23 C 7.091800 9.286926 5.087412 2.591996 8.048301 24 C 6.276536 8.424821 4.249843 3.509102 7.234192 25 C 5.454390 7.635929 2.869614 4.831855 6.552276 26 C 4.033727 4.354215 4.411583 11.310335 4.658469 27 C 4.425916 4.473699 5.163405 11.471923 4.798984 28 C 5.507357 5.046461 6.517181 12.783316 5.643581 29 C 6.183274 5.490020 7.198527 13.876281 6.301398 30 C 5.909376 5.387404 6.685314 13.753525 6.193656 31 C 4.900710 4.838184 5.359096 12.537129 5.420117 32 H 2.102937 2.152808 6.303500 9.496330 1.082105 33 H 3.231164 2.150580 6.119474 12.188645 3.150954 34 H 3.240810 5.004199 1.874295 8.130997 4.372901 35 H 5.089488 6.133838 3.319878 10.940482 6.149794 36 H 6.861032 8.904638 3.352183 7.714892 8.163508 37 H 6.825682 9.039210 4.071745 5.637926 8.023523 38 H 7.996149 10.223251 5.833970 3.495771 9.019871 39 H 6.539782 8.565299 4.890226 3.491274 7.371462 40 H 5.056638 7.125264 2.523256 5.646010 6.130062 41 H 4.232017 4.553960 4.899047 10.661607 4.617742 42 H 7.130450 6.215283 8.272791 14.875869 7.126128 43 H 6.696466 6.050861 7.450953 14.668009 6.953308 44 H 3.258526 3.971530 4.052227 10.916090 4.126414 45 H 2.511817 4.188415 2.723733 9.159165 3.747465 46 H 5.644169 6.940743 3.007927 9.665811 6.662358 47 H 6.641272 7.910415 3.494661 10.581804 7.743120 48 H 6.096075 6.931617 4.191372 11.346687 6.992278 11 12 13 14 15 11 C 0.000000 12 C 2.527211 0.000000 13 C 3.371629 1.554531 0.000000 14 C 4.786759 2.543256 1.565100 0.000000 15 C 5.876214 3.916742 2.560594 1.534232 0.000000 16 C 5.437205 2.958197 2.512686 1.503547 2.482399 17 C 7.195484 4.769284 4.805739 3.914528 4.678245 18 C 6.630081 4.348923 4.248924 3.669507 4.359916 19 C 10.281175 8.910606 8.897669 8.919152 9.286153 20 C 7.324023 5.318078 5.256691 4.932806 5.496982 21 C 8.309816 6.357729 6.501037 6.144005 6.787079 22 C 9.177371 7.433254 7.565488 7.342383 7.905064 23 C 9.169968 7.623228 7.598898 7.542389 7.956216 24 C 8.284918 6.781894 6.568584 6.599278 6.895593 25 C 7.319774 5.587698 5.314981 5.237780 5.584158 26 C 3.283073 2.517856 1.526022 2.543501 3.003181 27 C 3.714476 3.594153 2.536610 3.621934 3.656858 28 C 4.373557 4.733843 3.812126 4.773581 4.656284 29 C 4.666396 5.086600 4.355417 5.135313 5.108877 30 C 4.323320 4.390963 3.852451 4.440412 4.661965 31 C 3.633202 3.103699 2.565009 3.144502 3.641063 32 H 3.136094 4.461733 5.222622 6.634801 7.637143 33 H 1.081117 2.863917 3.569558 4.857637 5.890099 34 H 4.366739 2.645053 1.921030 2.474155 3.078391 35 H 4.910956 2.740070 2.172228 1.093319 2.156175 36 H 8.118556 5.729907 5.866457 4.951260 5.676717 37 H 8.561017 6.513497 6.794331 6.308873 7.061712 38 H 10.014387 8.293809 8.527124 8.272772 8.883212 39 H 8.529359 7.240423 6.910762 7.076365 7.238903 40 H 6.773777 5.105474 4.600092 4.614862 4.812643 41 H 4.016922 3.839420 2.727656 3.854445 3.795319 42 H 5.498742 6.134729 5.439403 6.186631 6.073773 43 H 4.964624 5.067461 4.701153 5.119014 5.382247 44 H 2.739209 1.091038 2.188542 2.809678 4.221968 45 H 3.307892 1.091295 2.179362 2.733757 4.177985 46 H 6.050196 4.219224 2.779663 2.169164 1.092428 47 H 6.831672 4.709715 3.512069 2.171358 1.092815 48 H 5.858672 4.241802 2.830666 2.174950 1.092842 16 17 18 19 20 16 C 0.000000 17 C 2.433602 0.000000 18 C 2.227465 1.371993 0.000000 19 C 7.736539 6.609228 5.698407 0.000000 20 C 3.594610 2.535066 1.469331 4.229192 0.000000 21 C 4.720338 3.029513 2.503243 3.717407 1.403366 22 C 5.976240 4.406261 3.774153 2.452247 2.424453 23 C 6.324024 5.205514 4.269584 1.428839 2.800355 24 C 5.541371 4.942432 3.763720 2.452645 2.425038 25 C 4.158198 3.762197 2.486242 3.718149 1.402985 26 C 3.862875 6.242847 5.741314 10.259302 6.741325 27 C 4.863271 7.225825 6.532270 10.486832 7.341631 28 C 6.122884 8.523844 7.889176 11.820351 8.724212 29 C 6.582448 8.993880 8.543971 12.874025 9.528658 30 C 5.885836 8.232238 7.962899 12.699626 9.082660 31 C 4.544003 6.868652 6.609351 11.461436 7.753926 32 H 6.751389 7.903848 6.994868 8.752698 7.057817 33 H 5.718260 7.617458 7.184898 11.205005 8.028188 34 H 2.405980 4.146904 3.125455 7.069048 3.736845 35 H 2.120132 4.262194 4.328653 9.796676 5.697797 36 H 3.492993 1.080692 2.215408 6.603507 2.938391 37 H 4.827047 2.744444 2.730542 4.583156 2.163548 38 H 6.864093 5.070403 4.648509 2.674969 3.407998 39 H 6.183561 5.881229 4.633326 2.676190 3.408720 40 H 3.779213 4.031524 2.685816 4.593083 2.152399 41 H 4.870798 7.112414 6.245127 9.719032 6.869218 42 H 7.647766 10.062208 9.621526 13.890216 10.599577 43 H 6.537142 8.800593 8.670527 13.596244 9.864029 44 H 3.372128 5.123211 4.974439 9.826048 6.084288 45 H 2.545649 3.903145 3.495623 8.070315 4.429347 46 H 2.765226 4.801325 4.202727 8.602447 5.106886 47 H 2.695101 4.493270 4.417409 9.471201 5.611593 48 H 3.437267 5.711981 5.413875 10.262183 6.541947 21 22 23 24 25 21 C 0.000000 22 C 1.384930 0.000000 23 C 2.411889 1.403307 0.000000 24 C 2.791252 2.429116 1.402106 0.000000 25 C 2.416709 2.790759 2.411415 1.385814 0.000000 26 C 8.012197 9.049436 9.001648 7.894178 6.687730 27 C 8.672822 9.576412 9.327822 8.105670 7.025010 28 C 10.057839 10.960429 10.686738 9.443193 8.388556 29 C 10.824695 11.826081 11.678865 10.491060 9.356219 30 C 10.312437 11.413624 11.429851 10.337378 9.113825 31 C 8.958277 10.084192 10.162569 9.122395 7.866174 32 H 7.820841 8.250506 7.970432 7.214313 6.728039 33 H 9.043470 9.995864 10.044085 9.139927 8.094306 34 H 5.067835 5.963725 5.813302 4.698716 3.502350 35 H 6.796517 8.066324 8.397050 7.542317 6.168293 36 H 2.932560 4.251573 5.272239 5.284276 4.287710 37 H 1.085117 2.133106 3.390242 3.876120 3.405119 38 H 2.147091 1.084764 2.160007 3.411558 3.875492 39 H 3.876195 3.411954 2.159093 1.084951 2.148218 40 H 3.398233 3.874956 3.395285 2.143177 1.084225 41 H 8.219589 9.009483 8.629463 7.353961 6.373075 42 H 11.902334 12.892098 12.715530 11.507277 10.395024 43 H 11.046738 12.199435 12.298570 11.252492 9.997063 44 H 7.043633 8.197437 8.510167 7.737703 6.506741 45 H 5.366934 6.464486 6.763240 6.047654 4.860855 46 H 6.463405 7.453546 7.335172 6.178974 4.946920 47 H 6.809337 7.968686 8.126132 7.161231 5.847046 48 H 7.846960 8.952012 8.954495 7.842663 6.559088 26 27 28 29 30 26 C 0.000000 27 C 1.396332 0.000000 28 C 2.411425 1.386969 0.000000 29 C 2.829510 2.430255 1.386776 0.000000 30 C 2.446193 2.787170 2.383573 1.391037 0.000000 31 C 1.396572 2.380638 2.724760 2.396294 1.385680 32 H 5.632809 5.637191 6.455253 7.201762 7.198217 33 H 3.113745 3.636591 4.039870 4.022914 3.543859 34 H 3.199314 3.619773 5.005794 5.886262 5.640292 35 H 2.778652 4.050448 5.013350 5.077382 4.131760 36 H 7.298677 8.302918 9.596193 10.036854 9.231438 37 H 8.317542 9.120086 10.492385 11.145339 10.508269 38 H 10.027188 10.600257 11.986048 12.821569 12.362586 39 H 8.116173 8.141858 9.424173 10.564520 10.553193 40 H 5.870195 6.089632 7.431202 8.448987 8.299221 41 H 2.147521 1.082695 2.148370 3.405743 3.869779 42 H 3.913584 3.406610 2.148540 1.084281 2.164845 43 H 3.413105 3.871044 3.381557 2.164641 1.084420 44 H 2.745260 4.003328 4.942908 4.993079 4.050491 45 H 3.464115 4.496753 5.721560 6.140560 5.431999 46 H 3.321351 3.637193 4.724346 5.443348 5.237863 47 H 4.014867 4.719594 5.639848 5.978127 5.439041 48 H 2.674812 3.187364 3.930805 4.253055 3.877467 31 32 33 34 35 31 C 0.000000 32 H 6.461868 0.000000 33 H 3.050313 4.167283 0.000000 34 H 4.437230 5.008206 4.939835 0.000000 35 H 2.861561 7.128571 4.780631 3.475438 0.000000 36 H 7.869426 8.705715 8.547604 5.188661 5.206797 37 H 9.130346 8.287624 9.230482 5.596354 6.807986 38 H 11.017327 9.002425 10.837408 6.987356 8.933794 39 H 9.416286 7.262612 9.407511 4.992856 8.082026 40 H 7.110943 6.377020 7.506777 2.721156 5.629052 41 H 3.369065 5.314159 4.208588 3.181689 4.522955 42 H 3.390655 7.982334 4.790824 6.940920 6.085114 43 H 2.136234 7.977191 4.047362 6.560283 4.607745 44 H 2.801712 5.162238 2.706273 3.626354 2.559647 45 H 4.103409 4.595123 3.800566 2.534099 3.025454 46 H 4.262766 7.409720 6.216759 2.660308 3.063597 47 H 4.459163 8.592827 6.815837 3.882592 2.514845 48 H 3.093877 7.890588 5.709454 3.758065 2.478254 36 37 38 39 40 36 H 0.000000 37 H 2.317659 0.000000 38 H 4.713061 2.457228 0.000000 39 H 6.297678 4.961029 4.307405 0.000000 40 H 4.758152 4.301387 4.959701 2.473420 0.000000 41 H 8.189367 8.778034 10.055873 7.288298 5.390905 42 H 11.101555 12.229046 13.892716 11.538806 9.467695 43 H 9.751691 11.159365 13.116706 11.520346 9.224560 44 H 6.017544 7.056942 9.003459 8.254091 6.070053 45 H 4.811329 5.472333 7.283168 6.621731 4.555367 46 H 5.810973 6.895597 8.478264 6.407133 4.068393 47 H 5.382393 6.991515 8.897521 7.580840 5.188912 48 H 6.708101 8.123746 9.940748 8.109714 5.721958 41 42 43 44 45 41 H 0.000000 42 H 4.290946 0.000000 43 H 4.953731 2.523511 0.000000 44 H 4.492192 5.993622 4.523634 0.000000 45 H 4.575961 7.199602 6.079816 1.771243 0.000000 46 H 3.461355 6.399111 6.080066 4.759819 4.404916 47 H 4.872107 6.893807 6.029722 4.906343 4.823901 48 H 3.537867 5.150503 4.581105 4.414213 4.740269 46 47 48 46 H 0.000000 47 H 1.775696 0.000000 48 H 1.774919 1.770933 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298371 0.0729405 0.0658836 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0585024032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.044577 -0.016825 0.021930 Rot= 0.999999 0.000669 0.000471 -0.000862 Ang= 0.14 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 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1650 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1277 216. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20964719 A.U. after 11 cycles NFock= 11 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 0.001036280 -0.000498605 -0.000523055 2 9 0.000048640 -0.000616879 -0.000235854 3 9 0.000868008 -0.000319054 -0.000472033 4 8 0.002801080 0.002540754 -0.003473458 5 7 0.002748451 0.000776145 0.001052992 6 7 -0.000423251 -0.001316178 0.001240180 7 7 0.000755449 0.001440776 -0.000607835 8 7 -0.001059902 -0.001114027 0.001247272 9 7 -0.000128705 -0.000203597 0.000202404 10 6 -0.002477136 -0.000149397 -0.001606650 11 6 -0.000070369 -0.000521605 0.000515412 12 6 -0.000383560 -0.000159276 -0.000458271 13 6 -0.000303053 0.000185936 0.000056576 14 6 0.000601412 -0.000002352 -0.000570964 15 6 -0.000265340 -0.000007746 -0.000115374 16 6 -0.002768203 0.001233910 0.000145257 17 6 0.000487083 0.000054489 -0.000225266 18 6 0.000195568 -0.000323112 0.000937895 19 6 0.000441343 0.000329540 -0.000317377 20 6 0.000179561 -0.000094558 -0.000027708 21 6 -0.000123152 0.000097934 -0.000290512 22 6 0.000420607 -0.000219728 0.000061997 23 6 -0.000567538 0.000012426 0.000135232 24 6 0.000352248 -0.000212012 0.000231486 25 6 -0.000454517 0.000287373 0.000112213 26 6 0.000010075 -0.000440410 0.000338229 27 6 -0.000092301 -0.000195324 0.000103377 28 6 -0.001299995 0.000475798 0.000895942 29 6 0.000489488 -0.000160190 -0.000326121 30 6 -0.000082374 -0.000023165 0.000107608 31 6 -0.000602374 0.000061542 0.000281540 32 1 -0.000223464 -0.000066399 -0.000095034 33 1 0.000323673 0.000277559 0.000075806 34 1 -0.000650195 -0.001484481 0.002002018 35 1 -0.000141196 0.000150847 -0.000149194 36 1 -0.000007389 0.000058618 -0.000112884 37 1 0.000022103 -0.000056541 -0.000019622 38 1 0.000001003 0.000000448 -0.000087069 39 1 -0.000103759 0.000026954 0.000036883 40 1 0.000088899 -0.000159011 0.000055079 41 1 0.000078322 -0.000079277 0.000038890 42 1 -0.000127642 0.000041825 0.000046946 43 1 0.000033950 0.000005238 -0.000051929 44 1 0.000381195 0.000312528 0.000016355 45 1 0.000199176 0.000091173 -0.000222270 46 1 -0.000072631 0.000000465 -0.000004783 47 1 -0.000098244 -0.000088720 -0.000014332 48 1 -0.000037327 0.000049366 0.000070006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473458 RMS 0.000760679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002986626 RMS 0.000614515 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= -2.29D-04 DEPred=-4.28D-04 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7808D-01 Trust test= 5.35D-01 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00222 0.00253 0.00313 0.00483 0.00734 Eigenvalues --- 0.01076 0.01168 0.01269 0.01365 0.01478 Eigenvalues --- 0.01690 0.01694 0.01705 0.01719 0.01791 Eigenvalues --- 0.01992 0.02063 0.02069 0.02131 0.02138 Eigenvalues --- 0.02159 0.02173 0.02174 0.02174 0.02202 Eigenvalues --- 0.02204 0.02210 0.02218 0.02230 0.02233 Eigenvalues --- 0.02245 0.02256 0.02260 0.02260 0.02345 Eigenvalues --- 0.02459 0.02509 0.02544 0.04194 0.04387 Eigenvalues --- 0.04653 0.05156 0.05386 0.05567 0.05611 Eigenvalues --- 0.05834 0.06583 0.07206 0.09559 0.12743 Eigenvalues --- 0.15381 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 0.16393 Eigenvalues --- 0.17276 0.17557 0.18732 0.21985 0.22107 Eigenvalues --- 0.22366 0.22857 0.23431 0.23528 0.23667 Eigenvalues --- 0.23822 0.24421 0.24524 0.24716 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25925 0.27228 0.29030 0.29253 Eigenvalues --- 0.30414 0.31127 0.33073 0.33945 0.34396 Eigenvalues --- 0.34491 0.34518 0.34555 0.34580 0.34867 Eigenvalues --- 0.35331 0.35414 0.35424 0.35450 0.35486 Eigenvalues --- 0.35500 0.35666 0.35796 0.35827 0.35925 Eigenvalues --- 0.36077 0.38676 0.40962 0.41598 0.42350 Eigenvalues --- 0.42850 0.43074 0.44680 0.45363 0.45618 Eigenvalues --- 0.46621 0.46627 0.46884 0.46912 0.47443 Eigenvalues --- 0.47688 0.48010 0.48125 0.48922 0.51683 Eigenvalues --- 0.52265 0.53620 0.54194 0.56422 0.58948 Eigenvalues --- 0.61851 0.63879 1.26050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.48475591D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95427 0.04573 Iteration 1 RMS(Cart)= 0.06041344 RMS(Int)= 0.00068048 Iteration 2 RMS(Cart)= 0.00117152 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28814 -0.00106 0.00008 -0.00318 -0.00309 3.28505 R2 3.24035 0.00016 0.00013 -0.00140 -0.00128 3.23908 R3 2.56047 -0.00034 0.00015 -0.00230 -0.00215 2.55833 R4 2.53839 0.00104 -0.00028 0.00463 0.00435 2.54274 R5 2.65068 0.00082 -0.00026 0.00434 0.00408 2.65476 R6 1.84358 0.00253 -0.00013 0.00476 0.00463 1.84821 R7 2.55377 -0.00118 -0.00013 0.00022 0.00009 2.55386 R8 2.54378 0.00022 0.00025 -0.00279 -0.00254 2.54123 R9 2.73103 0.00076 -0.00028 0.00473 0.00445 2.73547 R10 2.49743 0.00001 -0.00003 0.00033 0.00030 2.49774 R11 2.56686 -0.00002 -0.00004 0.00042 0.00038 2.56724 R12 2.49858 -0.00077 -0.00035 0.00353 0.00318 2.50176 R13 2.46409 0.00130 -0.00006 0.00217 0.00211 2.46620 R14 2.60533 0.00034 -0.00005 0.00108 0.00103 2.60636 R15 2.19807 0.00012 -0.00006 0.00081 0.00075 2.19882 R16 2.04488 -0.00025 -0.00006 0.00029 0.00023 2.04511 R17 2.04302 -0.00014 0.00002 -0.00049 -0.00047 2.04254 R18 2.93764 0.00046 0.00002 0.00086 0.00088 2.93852 R19 2.06176 -0.00011 0.00009 -0.00132 -0.00122 2.06054 R20 2.06225 -0.00026 0.00005 -0.00108 -0.00104 2.06121 R21 2.95761 0.00212 0.00016 0.00336 0.00352 2.96113 R22 2.88376 -0.00113 -0.00011 -0.00122 -0.00133 2.88244 R23 2.89928 0.00008 0.00000 0.00018 0.00018 2.89946 R24 2.84129 0.00187 0.00003 0.00356 0.00359 2.84488 R25 2.06607 0.00023 0.00008 -0.00049 -0.00042 2.06566 R26 2.06439 -0.00006 -0.00003 0.00026 0.00023 2.06462 R27 2.06512 0.00013 0.00005 -0.00036 -0.00031 2.06481 R28 2.06517 -0.00005 -0.00001 -0.00003 -0.00004 2.06514 R29 2.59269 -0.00056 -0.00002 -0.00053 -0.00056 2.59214 R30 2.04221 -0.00010 -0.00003 0.00020 0.00017 2.04238 R31 2.77663 0.00022 0.00002 0.00011 0.00014 2.77677 R32 2.70011 0.00009 0.00012 -0.00127 -0.00115 2.69896 R33 2.65198 -0.00013 -0.00012 0.00124 0.00112 2.65310 R34 2.65126 -0.00017 -0.00014 0.00144 0.00131 2.65257 R35 2.61714 0.00026 0.00002 0.00014 0.00016 2.61730 R36 2.05057 -0.00005 0.00004 -0.00053 -0.00049 2.05008 R37 2.65187 -0.00035 -0.00012 0.00092 0.00080 2.65267 R38 2.04991 -0.00009 0.00001 -0.00024 -0.00024 2.04967 R39 2.64960 -0.00019 -0.00010 0.00091 0.00082 2.65041 R40 2.61881 0.00029 0.00003 0.00003 0.00006 2.61887 R41 2.05026 -0.00011 -0.00001 -0.00013 -0.00014 2.05012 R42 2.04889 -0.00005 0.00000 -0.00012 -0.00011 2.04877 R43 2.63869 -0.00039 -0.00007 0.00027 0.00020 2.63888 R44 2.63914 -0.00006 -0.00001 0.00005 0.00004 2.63918 R45 2.62099 -0.00026 0.00001 -0.00053 -0.00052 2.62047 R46 2.04600 0.00012 0.00001 0.00013 0.00013 2.04613 R47 2.62063 -0.00011 0.00001 -0.00030 -0.00029 2.62034 R48 2.62868 0.00023 0.00002 0.00016 0.00017 2.62885 R49 2.04899 -0.00005 -0.00001 0.00003 0.00002 2.04902 R50 2.61856 0.00007 -0.00003 0.00046 0.00044 2.61899 R51 2.04926 -0.00000 0.00001 -0.00015 -0.00014 2.04912 A1 1.56318 0.00076 -0.00003 0.00227 0.00223 1.56541 A2 1.85641 0.00004 0.00045 -0.00532 -0.00487 1.85153 A3 1.91030 0.00099 0.00014 0.00090 0.00103 1.91134 A4 2.10806 -0.00038 -0.00035 0.00335 0.00300 2.11107 A5 2.26399 -0.00061 0.00021 -0.00409 -0.00388 2.26011 A6 1.79294 -0.00182 -0.00041 -0.00015 -0.00056 1.79238 A7 1.78937 -0.00160 -0.00026 -0.00120 -0.00146 1.78791 A8 1.95888 0.00108 0.00017 0.00113 0.00130 1.96018 A9 2.00446 0.00205 0.00046 0.00029 0.00075 2.00521 A10 2.12483 -0.00108 -0.00023 -0.00046 -0.00068 2.12414 A11 2.15388 -0.00097 -0.00024 0.00016 -0.00008 2.15380 A12 1.92770 0.00037 0.00007 0.00018 0.00024 1.92794 A13 2.14436 0.00022 0.00008 0.00013 0.00020 2.14456 A14 2.21109 -0.00058 -0.00015 -0.00036 -0.00052 2.21057 A15 1.96490 0.00101 0.00019 0.00073 0.00092 1.96582 A16 1.90338 -0.00058 0.00018 -0.00345 -0.00327 1.90011 A17 1.85821 -0.00043 -0.00033 0.00081 0.00048 1.85869 A18 1.92697 0.00020 -0.00012 0.00455 0.00443 1.93140 A19 1.91413 -0.00043 -0.00007 -0.00162 -0.00169 1.91244 A20 1.89387 0.00019 0.00015 -0.00127 -0.00112 1.89275 A21 1.91965 -0.00087 0.00015 -0.00225 -0.00211 1.91754 A22 1.91653 0.00221 0.00038 0.00912 0.00950 1.92603 A23 1.87509 -0.00085 -0.00036 -0.00239 -0.00274 1.87235 A24 1.90629 -0.00010 0.00019 -0.00054 -0.00036 1.90593 A25 1.91349 0.00134 -0.00004 0.00183 0.00178 1.91528 A26 1.93267 -0.00174 -0.00033 -0.00579 -0.00611 1.92656 A27 1.94451 -0.00066 -0.00005 0.00252 0.00242 1.94692 A28 1.91844 0.00299 0.00053 0.01144 0.01195 1.93039 A29 1.88992 -0.00095 -0.00026 -0.00512 -0.00536 1.88456 A30 1.91292 -0.00113 -0.00005 0.00128 0.00117 1.91409 A31 1.90482 0.00055 -0.00003 -0.00471 -0.00474 1.90008 A32 1.89232 -0.00082 -0.00016 -0.00585 -0.00600 1.88633 A33 1.92352 0.00005 -0.00017 0.00240 0.00223 1.92576 A34 1.92615 0.00006 0.00019 -0.00212 -0.00193 1.92423 A35 1.93110 -0.00011 -0.00005 0.00008 0.00003 1.93112 A36 1.89715 -0.00004 0.00006 -0.00079 -0.00074 1.89641 A37 1.89589 0.00004 -0.00011 0.00154 0.00143 1.89732 A38 1.88916 0.00000 0.00008 -0.00113 -0.00105 1.88811 A39 1.98304 -0.00124 -0.00008 -0.00207 -0.00219 1.98085 A40 2.13929 -0.00065 -0.00020 0.00052 0.00028 2.13957 A41 2.16080 0.00188 0.00028 0.00138 0.00161 2.16240 A42 1.92754 0.00021 0.00005 -0.00033 -0.00029 1.92724 A43 2.10755 -0.00018 0.00008 -0.00150 -0.00141 2.10614 A44 2.24783 -0.00003 -0.00014 0.00180 0.00167 2.24949 A45 1.99206 -0.00082 -0.00011 -0.00096 -0.00108 1.99099 A46 2.08718 0.00065 0.00004 0.00123 0.00128 2.08846 A47 2.20385 0.00017 0.00006 -0.00025 -0.00019 2.20366 A48 2.11577 -0.00019 0.00008 -0.00143 -0.00135 2.11442 A49 2.09234 0.00038 0.00002 0.00070 0.00072 2.09306 A50 2.07508 -0.00019 -0.00010 0.00073 0.00063 2.07571 A51 2.10840 0.00010 0.00006 -0.00044 -0.00038 2.10801 A52 2.09865 -0.00005 -0.00013 0.00141 0.00128 2.09993 A53 2.07598 -0.00005 0.00006 -0.00094 -0.00087 2.07511 A54 2.09037 0.00004 0.00011 -0.00129 -0.00118 2.08919 A55 2.09937 -0.00003 0.00013 -0.00170 -0.00157 2.09781 A56 2.09340 -0.00001 -0.00024 0.00299 0.00275 2.09615 A57 2.09369 0.00014 0.00008 -0.00062 -0.00054 2.09316 A58 2.09572 -0.00010 0.00015 -0.00213 -0.00197 2.09375 A59 2.09376 -0.00004 -0.00023 0.00274 0.00251 2.09628 A60 2.09009 -0.00000 0.00018 -0.00219 -0.00201 2.08808 A61 2.09343 0.00000 -0.00023 0.00290 0.00266 2.09609 A62 2.09966 -0.00000 0.00006 -0.00071 -0.00065 2.09901 A63 2.10861 0.00010 -0.00001 0.00047 0.00045 2.10907 A64 2.08220 0.00011 -0.00014 0.00217 0.00203 2.08423 A65 2.09234 -0.00021 0.00015 -0.00264 -0.00250 2.08984 A66 2.10120 -0.00030 -0.00015 0.00116 0.00098 2.10218 A67 2.14079 -0.00003 0.00005 -0.00060 -0.00057 2.14022 A68 2.04107 0.00033 0.00010 -0.00038 -0.00030 2.04077 A69 2.09585 -0.00018 -0.00001 -0.00054 -0.00055 2.09530 A70 2.08604 0.00010 -0.00011 0.00166 0.00155 2.08759 A71 2.10130 0.00009 0.00012 -0.00112 -0.00100 2.10029 A72 2.07097 -0.00022 0.00011 -0.00189 -0.00178 2.06919 A73 2.07652 -0.00001 -0.00002 0.00029 0.00026 2.07679 A74 2.13569 0.00023 -0.00008 0.00161 0.00152 2.13721 A75 2.06302 -0.00013 0.00008 -0.00122 -0.00115 2.06187 A76 2.09968 0.00020 -0.00016 0.00265 0.00249 2.10218 A77 2.12048 -0.00007 0.00008 -0.00143 -0.00135 2.11913 A78 2.08234 -0.00004 -0.00001 0.00020 0.00018 2.08252 A79 2.11994 -0.00005 0.00010 -0.00144 -0.00135 2.11859 A80 2.08091 0.00008 -0.00008 0.00125 0.00117 2.08207 A81 2.08318 -0.00008 0.00008 -0.00124 -0.00116 2.08201 A82 2.05159 0.00029 -0.00001 0.00092 0.00089 2.05248 A83 2.14841 -0.00022 -0.00007 0.00035 0.00028 2.14868 A84 3.14621 -0.00043 -0.00030 -0.01296 -0.01325 3.13296 A85 3.13650 0.00038 0.00037 0.00987 0.01024 3.14674 D1 -0.00353 0.00023 0.00014 0.00927 0.00940 0.00588 D2 3.12677 -0.00020 -0.00041 -0.00688 -0.00728 3.11949 D3 0.00932 -0.00016 -0.00009 -0.00644 -0.00654 0.00278 D4 -3.10941 -0.00007 0.00012 -0.00531 -0.00520 -3.11462 D5 1.23803 0.00032 -0.00244 0.04515 0.04271 1.28074 D6 -0.86028 -0.00040 -0.00302 0.04149 0.03847 -0.82181 D7 -2.96340 0.00094 -0.00262 0.04467 0.04205 -2.92135 D8 0.00362 -0.00005 0.00003 -0.00213 -0.00210 0.00152 D9 3.10557 0.00003 0.00002 0.00158 0.00162 3.10718 D10 -0.00355 -0.00005 -0.00012 0.00094 0.00082 -0.00273 D11 -3.13557 0.00012 -0.00029 0.00711 0.00683 -3.12874 D12 -3.10086 -0.00014 -0.00010 -0.00344 -0.00353 -3.10439 D13 0.05030 0.00002 -0.00026 0.00273 0.00247 0.05278 D14 -1.58537 0.00035 -0.00045 0.01531 0.01486 -1.57051 D15 2.55280 -0.00018 -0.00056 0.01148 0.01092 2.56373 D16 0.51260 0.00013 -0.00064 0.01427 0.01363 0.52623 D17 1.50762 0.00048 -0.00047 0.02004 0.01958 1.52719 D18 -0.63740 -0.00004 -0.00057 0.01621 0.01564 -0.62176 D19 -2.67760 0.00026 -0.00065 0.01900 0.01835 -2.65925 D20 -0.00265 0.00012 0.00007 0.00271 0.00279 0.00013 D21 3.13240 0.00001 0.00002 0.00017 0.00018 3.13259 D22 0.00063 -0.00015 -0.00014 -0.00218 -0.00232 -0.00170 D23 -3.13431 -0.00003 -0.00009 0.00042 0.00033 -3.13398 D24 0.00177 0.00011 0.00015 0.00066 0.00082 0.00259 D25 3.13334 -0.00006 0.00032 -0.00580 -0.00547 3.12788 D26 -0.00336 -0.00023 -0.00015 -0.00938 -0.00951 -0.01287 D27 -3.13349 0.00023 0.00041 0.00702 0.00743 -3.12606 D28 0.01091 0.00010 0.00007 0.00429 0.00436 0.01527 D29 3.13838 0.00010 -0.00006 0.00563 0.00557 -3.13923 D30 0.93515 -0.00114 -0.00288 0.00356 0.00068 0.93582 D31 3.03965 0.00098 -0.00220 0.01305 0.01084 3.05049 D32 -1.12298 -0.00040 -0.00251 0.00672 0.00420 -1.11878 D33 3.06689 -0.00104 -0.00261 0.00291 0.00031 3.06720 D34 -1.11180 0.00108 -0.00192 0.01241 0.01048 -1.10131 D35 1.00876 -0.00029 -0.00223 0.00607 0.00384 1.01260 D36 -1.13027 -0.00095 -0.00254 0.00316 0.00062 -1.12965 D37 0.97423 0.00117 -0.00186 0.01265 0.01079 0.98502 D38 3.09478 -0.00020 -0.00217 0.00632 0.00414 3.09893 D39 -1.05621 0.00034 0.00095 0.02846 0.02940 -1.02681 D40 1.06775 0.00052 0.00122 0.03960 0.04084 1.10859 D41 3.13206 0.00067 0.00118 0.03603 0.03722 -3.11391 D42 3.12057 0.00010 0.00041 0.02592 0.02631 -3.13631 D43 -1.03865 0.00028 0.00068 0.03706 0.03775 -1.00090 D44 1.02566 0.00043 0.00064 0.03350 0.03413 1.05978 D45 1.01168 -0.00039 0.00054 0.02766 0.02817 1.03985 D46 3.13564 -0.00022 0.00081 0.03880 0.03961 -3.10793 D47 -1.08324 -0.00006 0.00076 0.03524 0.03599 -1.04725 D48 -0.00070 0.00034 -0.00118 -0.03464 -0.03581 -0.03651 D49 -3.12514 0.00009 -0.00106 -0.04697 -0.04802 3.11002 D50 2.08499 -0.00044 -0.00123 -0.03772 -0.03895 2.04603 D51 -1.03946 -0.00069 -0.00111 -0.05004 -0.05116 -1.09062 D52 -2.09358 -0.00081 -0.00123 -0.04090 -0.04213 -2.13572 D53 1.06516 -0.00106 -0.00111 -0.05323 -0.05434 1.01082 D54 1.00055 0.00126 -0.00006 0.01310 0.01304 1.01359 D55 3.09610 0.00128 0.00003 0.01230 0.01232 3.10842 D56 -1.09662 0.00125 0.00022 0.00957 0.00978 -1.08683 D57 -1.12662 -0.00130 -0.00066 -0.00389 -0.00454 -1.13116 D58 0.96894 -0.00128 -0.00058 -0.00469 -0.00526 0.96367 D59 3.05941 -0.00131 -0.00038 -0.00742 -0.00780 3.05160 D60 3.08664 0.00003 -0.00042 0.00526 0.00484 3.09148 D61 -1.10100 0.00005 -0.00034 0.00446 0.00412 -1.09688 D62 0.98948 0.00002 -0.00015 0.00173 0.00158 0.99106 D63 2.38104 -0.00001 -0.00121 0.00768 0.00645 2.38749 D64 -0.77301 -0.00051 -0.00182 -0.01016 -0.01200 -0.78501 D65 -1.75944 0.00038 -0.00096 0.01919 0.01825 -1.74120 D66 1.36969 -0.00012 -0.00156 0.00135 -0.00021 1.36949 D67 0.31821 -0.00009 -0.00111 0.01077 0.00967 0.32789 D68 -2.83583 -0.00059 -0.00172 -0.00707 -0.00878 -2.84462 D69 -0.01335 0.00008 0.00003 0.00276 0.00279 -0.01056 D70 -3.13970 0.00008 0.00017 0.00130 0.00147 -3.13824 D71 3.10304 -0.00002 -0.00019 0.00145 0.00125 3.10430 D72 -0.02331 -0.00002 -0.00005 -0.00001 -0.00007 -0.02338 D73 2.85830 -0.00002 -0.00006 -0.00028 -0.00034 2.85797 D74 -0.28472 -0.00002 -0.00016 0.00081 0.00065 -0.28406 D75 -0.29928 -0.00002 -0.00020 0.00123 0.00103 -0.29825 D76 2.84089 -0.00003 -0.00031 0.00233 0.00202 2.84291 D77 3.12830 0.00003 -0.00014 0.00275 0.00261 3.13090 D78 -0.03246 0.00003 -0.00030 0.00457 0.00426 -0.02820 D79 -0.01188 0.00004 -0.00004 0.00166 0.00162 -0.01026 D80 3.11055 0.00003 -0.00020 0.00348 0.00328 3.11383 D81 -3.13171 -0.00003 0.00016 -0.00279 -0.00263 -3.13434 D82 0.00164 -0.00006 0.00022 -0.00438 -0.00417 -0.00252 D83 0.00849 -0.00003 0.00006 -0.00172 -0.00166 0.00683 D84 -3.14135 -0.00006 0.00012 -0.00331 -0.00320 3.13864 D85 0.00692 -0.00001 -0.00002 0.00003 0.00001 0.00693 D86 3.13893 -0.00002 -0.00007 0.00029 0.00022 3.13915 D87 -3.11576 -0.00000 0.00014 -0.00179 -0.00165 -3.11740 D88 0.01626 -0.00001 0.00009 -0.00153 -0.00144 0.01482 D89 3.14011 -0.00004 0.00007 -0.00203 -0.00196 3.13815 D90 0.00156 -0.00003 0.00007 -0.00170 -0.00163 -0.00007 D91 0.00806 -0.00003 0.00011 -0.00225 -0.00214 0.00592 D92 -3.13048 -0.00002 0.00011 -0.00193 -0.00181 -3.13230 D93 3.13974 0.00004 -0.00005 0.00197 0.00192 -3.14152 D94 0.00215 0.00004 -0.00013 0.00273 0.00260 0.00475 D95 -0.00490 0.00003 -0.00005 0.00164 0.00159 -0.00331 D96 3.14069 0.00002 -0.00013 0.00241 0.00227 -3.14022 D97 -0.00021 -0.00000 -0.00001 0.00008 0.00007 -0.00014 D98 -3.13350 0.00003 -0.00007 0.00166 0.00159 -3.13192 D99 3.13737 0.00000 0.00007 -0.00068 -0.00061 3.13676 D100 0.00407 0.00003 0.00001 0.00090 0.00091 0.00498 D101 -3.12693 -0.00004 0.00010 -0.00414 -0.00404 -3.13097 D102 0.01472 -0.00012 -0.00023 -0.00270 -0.00293 0.01179 D103 -0.00153 0.00019 -0.00001 0.00750 0.00749 0.00596 D104 3.14012 0.00011 -0.00034 0.00893 0.00860 -3.13447 D105 -0.01069 -0.00022 -0.00019 -0.00208 -0.00227 -0.01296 D106 3.12582 0.00008 -0.00010 0.00561 0.00550 3.13132 D107 -3.13569 -0.00045 -0.00007 -0.01402 -0.01409 3.13341 D108 0.00082 -0.00015 0.00001 -0.00633 -0.00631 -0.00550 D109 -3.14133 -0.00008 0.00005 -0.00341 -0.00336 3.13849 D110 0.00117 -0.00010 -0.00000 -0.00373 -0.00373 -0.00257 D111 0.00021 0.00000 0.00038 -0.00486 -0.00448 -0.00427 D112 -3.14048 -0.00002 0.00033 -0.00518 -0.00485 3.13785 D113 -3.14067 -0.00007 -0.00005 -0.00203 -0.00207 3.14044 D114 0.00009 0.00003 -0.00008 0.00167 0.00159 0.00168 D115 0.00002 -0.00004 0.00000 -0.00171 -0.00170 -0.00169 D116 3.14078 0.00005 -0.00003 0.00198 0.00196 -3.14045 D117 -0.00075 0.00009 0.00000 0.00301 0.00301 0.00226 D118 3.14146 0.00015 0.00003 0.00459 0.00462 -3.13710 D119 -3.14150 -0.00000 0.00004 -0.00073 -0.00068 3.14100 D120 0.00071 0.00005 0.00007 0.00085 0.00092 0.00163 D121 3.13692 0.00031 0.00007 0.00863 0.00871 -3.13756 D122 0.00033 0.00001 -0.00001 0.00108 0.00106 0.00139 D123 -0.00528 0.00025 0.00005 0.00708 0.00713 0.00185 D124 3.14132 -0.00005 -0.00004 -0.00047 -0.00051 3.14080 Item Value Threshold Converged? Maximum Force 0.002987 0.000002 NO RMS Force 0.000615 0.000001 NO Maximum Displacement 0.273833 0.000006 NO RMS Displacement 0.060230 0.000004 NO Predicted change in Energy=-2.836815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973110 7.922976 6.654570 2 9 0 -2.030787 10.770104 2.831478 3 9 0 2.356387 9.485755 -0.085686 4 8 0 1.101363 8.384016 4.415060 5 7 0 1.155569 11.153712 5.099010 6 7 0 2.183049 10.861850 5.926963 7 7 0 2.735452 12.575663 4.562502 8 7 0 -0.482983 7.370871 6.486049 9 7 0 3.738505 4.297213 12.051570 10 6 0 3.104053 11.739038 5.567380 11 6 0 1.503043 12.173425 4.294129 12 6 0 -0.068950 10.382411 5.131388 13 6 0 -0.036760 9.167514 4.161332 14 6 0 -1.338390 8.317276 4.356840 15 6 0 -1.358938 7.096411 3.427741 16 6 0 -1.467337 7.867361 5.787684 17 6 0 -2.198549 7.244731 8.024970 18 6 0 -0.871095 7.020226 7.762249 19 6 0 2.962741 4.762905 11.319990 20 6 0 0.113466 6.446259 8.689799 21 6 0 -0.135914 6.390341 10.070302 22 6 0 0.792118 5.836239 10.936322 23 6 0 2.000502 5.331516 10.430824 24 6 0 2.265949 5.388451 9.054813 25 6 0 1.327545 5.941690 8.198138 26 6 0 0.064477 9.660574 2.721456 27 6 0 1.178546 9.343343 1.941551 28 6 0 1.267988 9.806467 0.637545 29 6 0 0.279809 10.585666 0.055243 30 6 0 -0.838369 10.905447 0.818565 31 6 0 -0.925466 10.442220 2.121863 32 1 0 4.070405 11.780410 6.052835 33 1 0 0.835222 12.589971 3.553334 34 1 0 0.925427 7.914518 5.254801 35 1 0 -2.195571 8.953967 4.122897 36 1 0 -2.757636 7.031296 8.924944 37 1 0 -1.055499 6.797034 10.477585 38 1 0 0.590647 5.799987 12.001469 39 1 0 3.199360 4.997163 8.664171 40 1 0 1.527170 5.978359 7.133141 41 1 0 1.969208 8.733960 2.360942 42 1 0 0.382843 10.929464 -0.967927 43 1 0 -1.644402 11.507916 0.414641 44 1 0 -0.906309 11.040161 4.896561 45 1 0 -0.185026 10.028499 6.156571 46 1 0 -0.483091 6.468289 3.606672 47 1 0 -2.257975 6.501292 3.605088 48 1 0 -1.358049 7.409055 2.380594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.859027 0.000000 3 F 8.733662 5.422794 0.000000 4 O 4.672182 4.243997 4.800586 0.000000 5 N 5.468401 3.929595 5.577196 2.853409 0.000000 6 N 5.979328 5.229422 6.170545 3.097669 1.351445 7 N 7.655842 5.382706 5.594361 4.501321 2.192217 8 N 2.556159 5.225550 7.464747 2.797429 4.349554 9 N 9.344492 12.656743 13.271932 9.053881 10.100556 10 C 7.257839 5.898354 6.131349 4.073670 2.087719 11 C 6.608627 4.073895 5.209083 3.812557 1.344763 12 C 4.099152 3.047737 5.822723 2.424116 1.447549 13 C 4.048118 2.883219 4.885242 1.404838 2.499174 14 C 2.847339 2.970271 5.895147 2.441360 3.849158 15 C 3.701511 3.781921 5.644180 2.947169 5.057427 16 C 1.738371 4.181213 7.192811 2.957913 4.260752 17 C 1.714047 6.279232 9.568300 5.021836 5.923806 18 C 2.541727 6.302299 8.836603 4.117546 5.318450 19 C 8.184529 11.535883 12.359709 8.015936 9.099938 20 C 3.981180 7.590348 9.553971 4.796273 6.011643 21 C 4.697433 8.670261 10.905834 6.122691 7.005096 22 C 6.071640 9.899510 11.715398 7.008113 7.904544 23 C 6.761107 10.177405 11.312883 6.805558 7.939780 24 C 6.295452 9.281919 10.017224 5.644198 7.079516 25 C 4.980334 7.961973 9.068662 4.508635 6.066246 26 C 5.264558 2.373456 3.628148 2.360726 3.012094 27 C 6.439429 3.623181 2.348888 2.654151 3.639713 28 C 7.598621 4.077236 1.345560 4.039895 4.661800 29 C 7.824481 3.616676 2.354113 4.952799 5.150652 30 C 6.892837 2.343501 3.611048 4.801558 4.728598 31 C 5.575381 1.353808 4.069233 3.688224 3.701396 32 H 8.053135 6.972977 6.773827 4.799272 3.130304 33 H 6.775094 3.470879 5.019220 4.301565 2.134146 34 H 4.142223 4.771380 5.747802 0.978032 3.251095 35 H 2.841984 2.234563 6.222161 3.358567 4.125749 36 H 2.448698 7.185911 10.647490 6.087756 6.851660 37 H 4.422716 8.671760 11.421596 6.627576 7.266259 38 H 6.767332 10.754660 12.759389 8.030668 8.753596 39 H 7.120271 9.731474 9.870058 5.824715 7.402064 40 H 4.925757 7.356914 8.068512 3.654649 5.573155 41 H 6.596927 4.513008 2.588646 2.257215 3.743558 42 H 8.854595 4.504052 2.599524 5.997677 6.120059 43 H 7.318058 2.556318 4.510629 5.770731 5.468876 44 H 4.132687 2.366843 6.155010 3.364178 2.074902 45 H 3.529114 3.874668 6.761591 2.718820 2.044928 46 H 4.195949 4.637014 5.549887 2.614191 5.183191 47 H 3.439759 4.344288 6.619756 3.935207 5.960628 48 H 4.597761 3.457242 4.918562 3.337411 5.265977 6 7 8 9 10 6 N 0.000000 7 N 2.259216 0.000000 8 N 4.428006 6.414688 0.000000 9 N 9.111790 11.208255 7.631733 0.000000 10 C 1.321744 1.358524 5.726401 9.890805 0.000000 11 C 2.201995 1.323877 5.640332 11.278736 2.091194 12 C 2.436041 3.605365 3.328048 9.970720 3.478286 13 C 3.303903 4.411527 2.971759 10.011409 4.295860 14 C 4.619597 5.896808 2.482123 10.057069 5.736651 15 C 5.741977 6.933535 3.193098 10.401436 6.786039 16 C 4.723524 6.429044 1.305056 8.892863 5.994667 17 C 6.056697 8.046855 2.308106 7.755642 7.372661 18 C 5.239670 7.355844 1.379228 6.860137 6.548774 19 C 8.178618 10.332206 6.483940 1.163567 9.043170 20 C 5.604809 7.840853 2.463163 5.390808 6.834225 21 C 6.522211 8.765774 3.732125 4.828844 7.705988 22 C 7.230846 9.477445 4.877079 3.506220 8.307444 23 C 7.134611 9.351738 5.088016 2.591767 8.119560 24 C 6.304634 8.488657 4.252665 3.512802 7.293460 25 C 5.486173 7.694780 2.872597 4.833836 6.609547 26 C 4.025753 4.361342 4.440115 11.371682 4.653850 27 C 4.381598 4.443111 5.225303 11.585737 4.753269 28 C 5.470751 5.022668 6.572901 12.912603 5.604395 29 C 6.178648 5.505057 7.229939 13.979237 6.300022 30 C 5.935200 5.438648 6.688790 13.812927 6.228067 31 C 4.931302 4.889848 5.354914 12.574292 5.458053 32 H 2.102786 2.153048 6.353350 9.596521 1.082227 33 H 3.230659 2.151627 6.130049 12.223703 3.150883 34 H 3.274169 5.047945 1.948112 8.197217 4.412604 35 H 5.105583 6.133915 3.320186 10.943604 6.158666 36 H 6.933354 8.941192 3.352247 7.710437 8.233800 37 H 6.907900 9.096816 4.073011 5.631075 8.113901 38 H 8.065843 10.288255 5.834399 3.488531 9.109722 39 H 6.551317 8.629749 4.892684 3.500725 7.419709 40 H 5.072822 7.182795 2.529532 5.648645 6.174431 41 H 4.158143 4.493626 4.988764 10.803861 4.538680 42 H 7.126347 6.231403 8.305119 14.991815 7.125351 43 H 6.741845 6.126006 7.438148 14.710134 7.010846 44 H 3.261542 3.966331 4.021115 10.873629 4.125704 45 H 2.520907 4.190261 2.694499 9.110036 3.753815 46 H 5.638744 6.969408 3.017526 9.687711 6.670291 47 H 6.642910 7.921422 3.493808 10.590504 7.748284 48 H 6.085877 6.943437 4.197852 11.366011 6.986753 11 12 13 14 15 11 C 0.000000 12 C 2.525846 0.000000 13 C 3.379960 1.554998 0.000000 14 C 4.790362 2.544835 1.566962 0.000000 15 C 5.892167 3.919729 2.564328 1.534326 0.000000 16 C 5.440226 2.951557 2.526256 1.505444 2.485044 17 C 7.205066 4.770015 4.826813 3.917320 4.675624 18 C 6.649801 4.343864 4.274759 3.673896 4.362540 19 C 10.315486 8.892063 8.924347 8.922933 9.295684 20 C 7.352093 5.309318 5.285339 4.937926 5.502720 21 C 8.336330 6.350903 6.529811 6.148387 6.791019 22 C 9.207826 7.423367 7.595059 7.347393 7.911628 23 C 9.204249 7.607771 7.627046 7.546935 7.965165 24 C 8.323581 6.766435 6.597722 6.606074 6.908029 25 C 7.355719 5.574509 5.344442 5.244634 5.595289 26 C 3.295026 2.519251 1.525320 2.539088 3.016600 27 C 3.694494 3.579242 2.536792 3.636126 3.700850 28 C 4.362150 4.723742 3.811523 4.779546 4.693648 29 C 4.688863 5.092169 4.355610 5.125222 5.121926 30 C 4.378302 4.412031 3.851894 4.412261 4.646240 31 C 3.689643 3.129607 2.564003 3.111434 3.617686 32 H 3.136694 4.465168 5.222433 6.642648 7.636015 33 H 1.080867 2.860263 3.583745 4.860673 5.916867 34 H 4.403956 2.663552 1.921322 2.468484 3.037395 35 H 4.906524 2.753184 2.169688 1.093098 2.152605 36 H 8.126458 5.731498 5.887154 4.953339 5.672727 37 H 8.584104 6.512298 6.822906 6.313056 7.062719 38 H 10.042722 8.284424 8.555794 8.276368 8.887655 39 H 8.571668 7.222416 6.938289 7.082897 7.252939 40 H 6.814647 5.094142 4.631224 4.624912 4.828007 41 H 3.972964 3.814033 2.730070 3.885543 3.859557 42 H 5.521913 6.140442 5.439654 6.175704 6.086706 43 H 5.039816 5.098678 4.701031 5.080824 5.349919 44 H 2.729870 1.090390 2.191685 2.809287 4.232666 45 H 3.304387 1.090746 2.178131 2.738168 4.173934 46 H 6.079960 4.220974 2.791537 2.170954 1.092548 47 H 6.840550 4.710043 3.514533 2.169922 1.092651 48 H 5.877643 4.250822 2.830020 2.175040 1.092824 16 17 18 19 20 16 C 0.000000 17 C 2.434705 0.000000 18 C 2.229810 1.371699 0.000000 19 C 7.737548 6.607233 5.696606 0.000000 20 C 3.597324 2.534752 1.469403 4.227287 0.000000 21 C 4.721768 3.027842 2.502869 3.716441 1.403960 22 C 5.978216 4.404987 3.773969 2.451704 2.424780 23 C 6.325754 5.203897 4.268383 1.428230 2.799058 24 C 5.545859 4.943490 3.764898 2.451092 2.425980 25 C 4.162915 3.763142 2.487419 3.716095 1.403677 26 C 3.868310 6.251787 5.766830 10.311250 6.779037 27 C 4.896117 7.267526 6.593818 10.588620 7.420670 28 C 6.145410 8.552977 7.943565 11.934167 8.801291 29 C 6.580469 8.990030 8.569415 12.961373 9.576947 30 C 5.858132 8.196536 7.956806 12.745948 9.096520 31 C 4.512401 6.833107 6.597496 11.488181 7.757891 32 H 6.785930 7.985079 7.071059 8.843937 7.145916 33 H 5.709391 7.600716 7.186693 11.229882 8.040485 34 H 2.451838 4.228673 3.211626 7.132308 3.822862 35 H 2.117203 4.260008 4.328796 9.796495 5.698845 36 H 3.493748 1.080780 2.216081 6.603374 2.939521 37 H 4.828083 2.742684 2.730727 4.581875 2.164648 38 H 6.864435 5.067489 4.647221 2.677084 3.407716 39 H 6.187914 5.881969 4.634096 2.676609 3.409293 40 H 3.787566 4.034853 2.689412 4.589977 2.154222 41 H 4.929848 7.188130 6.338638 9.849920 6.980816 42 H 7.644470 10.055498 9.647304 13.988396 10.650979 43 H 6.492656 8.740648 8.644346 13.625255 9.858434 44 H 3.342979 5.085481 4.936931 9.779260 6.044215 45 H 2.539866 3.910825 3.478305 8.018467 4.397589 46 H 2.771815 4.802813 4.209988 8.618431 5.118060 47 H 2.693506 4.482364 4.413016 9.476158 5.610797 48 H 3.439513 5.708977 5.417612 10.275414 6.549687 21 22 23 24 25 21 C 0.000000 22 C 1.385014 0.000000 23 C 2.411505 1.403733 0.000000 24 C 2.793555 2.431619 1.402537 0.000000 25 C 2.418263 2.792034 2.410408 1.385845 0.000000 26 C 8.046124 9.090601 9.051148 7.950404 6.739398 27 C 8.747835 9.662040 9.425398 8.211097 7.123084 28 C 10.130042 11.047804 10.792130 9.558514 8.491326 29 C 10.866231 11.883492 11.756681 10.580550 9.432444 30 C 10.318637 11.433476 11.468366 10.387965 9.153588 31 C 8.956494 10.092564 10.184273 9.153770 7.889990 32 H 7.930069 8.362343 8.064708 7.288695 6.798254 33 H 9.047065 10.006162 10.066922 9.174701 8.125037 34 H 5.161260 6.051173 5.883782 4.755849 3.566087 35 H 6.796027 8.066552 8.397565 7.545982 6.172013 36 H 2.931909 4.251418 5.272266 5.286985 4.290010 37 H 1.084857 2.132429 3.389553 3.878196 3.406815 38 H 2.146117 1.084639 2.161962 3.414496 3.876651 39 H 3.878428 3.414899 2.161045 1.084879 2.147792 40 H 3.400366 3.876169 3.393694 2.141636 1.084164 41 H 8.328164 9.127950 8.757888 7.489219 6.502412 42 H 11.946348 12.954520 12.801772 11.606215 10.477934 43 H 11.031632 12.198784 12.318975 11.286774 10.019888 44 H 6.998709 8.151329 8.465591 7.700396 6.471856 45 H 5.343772 6.432408 6.716206 5.994759 4.812263 46 H 6.473416 7.466552 7.350478 6.197217 4.963594 47 H 6.805471 7.968208 8.129801 7.169644 5.853649 48 H 7.852579 8.960884 8.966729 7.858842 6.573385 26 27 28 29 30 26 C 0.000000 27 C 1.396438 0.000000 28 C 2.410894 1.386692 0.000000 29 C 2.830345 2.430895 1.386624 0.000000 30 C 2.446596 2.787331 2.382702 1.391129 0.000000 31 C 1.396592 2.380527 2.723715 2.396702 1.385912 32 H 5.624878 5.586126 6.409006 7.194938 7.229053 33 H 3.141248 3.640922 4.054258 4.069688 3.621808 34 H 3.194963 3.617076 5.001587 5.881093 5.633545 35 H 2.751572 4.036651 4.987051 5.033463 4.070490 36 H 7.304840 8.343073 9.622276 10.026525 9.187275 37 H 8.343365 9.183601 10.549012 11.169690 10.498708 38 H 10.064772 10.681898 12.068531 12.872904 12.375991 39 H 8.178677 8.256307 9.554388 10.670932 10.619069 40 H 5.929684 6.196553 7.544161 8.536968 8.351398 41 H 2.148624 1.082766 2.147574 3.405749 3.869983 42 H 3.914458 3.407929 2.149917 1.084293 2.164137 43 H 3.413844 3.871158 3.380330 2.163862 1.084349 44 H 2.752593 3.994734 4.938500 5.005177 4.080786 45 H 3.463760 4.482763 5.711409 6.144323 5.448872 46 H 3.357696 3.714782 4.798482 5.490670 5.252442 47 H 4.019409 4.759652 5.671235 5.976943 5.401534 48 H 2.684977 3.220023 3.960035 4.263882 3.864552 31 32 33 34 35 31 C 0.000000 32 H 6.496308 0.000000 33 H 3.124415 4.167649 0.000000 34 H 4.430619 5.047066 4.976243 0.000000 35 H 2.798607 7.139740 4.767666 3.478834 0.000000 36 H 7.827717 8.799161 8.524183 5.273990 5.203098 37 H 9.117147 8.407576 9.223784 5.696517 6.806921 38 H 11.020687 9.124715 10.841342 7.078195 8.932104 39 H 9.458575 7.320536 9.453071 5.030461 8.086083 40 H 7.145236 6.426422 7.550313 2.763868 5.636897 41 H 3.369636 5.227424 4.192439 3.183612 4.527502 42 H 3.390558 7.975796 4.837740 6.935895 6.038816 43 H 2.137097 8.032590 4.143763 6.553143 4.536255 44 H 2.838459 5.162618 2.690558 3.640500 2.571567 45 H 4.122897 4.603113 3.791950 2.552492 3.054953 46 H 4.265265 7.411928 6.262252 2.606114 3.062298 47 H 4.416611 8.597031 6.829536 3.853933 2.507515 48 H 3.074762 7.877957 5.746969 3.705512 2.474634 36 37 38 39 40 36 H 0.000000 37 H 2.315781 0.000000 38 H 4.710852 2.454817 0.000000 39 H 6.300119 4.963046 4.311318 0.000000 40 H 4.762225 4.304150 4.960797 2.470429 0.000000 41 H 8.266090 8.875834 10.170958 7.430184 5.528348 42 H 11.087255 12.253389 13.948475 11.657713 9.562962 43 H 9.680118 11.126637 13.108413 11.571806 9.261378 44 H 5.977146 7.012433 8.954330 8.220051 6.045325 45 H 4.823426 5.465460 7.255675 6.561743 4.504325 46 H 5.811587 6.902547 8.489532 6.426737 4.088663 47 H 5.369490 6.983167 8.894137 7.592050 5.200763 48 H 6.702989 8.125722 9.947248 8.128379 5.740913 41 42 43 44 45 41 H 0.000000 42 H 4.291638 0.000000 43 H 4.953897 2.521076 0.000000 44 H 4.473983 6.005529 4.566309 0.000000 45 H 4.552291 7.203657 6.106407 1.769557 0.000000 46 H 3.563549 6.448169 6.077463 4.769166 4.389297 47 H 4.939816 6.891669 5.968393 4.908791 4.821656 48 H 3.581396 5.161064 4.554957 4.440618 4.742939 46 47 48 46 H 0.000000 47 H 1.775191 0.000000 48 H 1.775912 1.770109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319087 0.0724370 0.0651222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5324277271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-88992.chk" B after Tr= 0.022872 0.004747 -0.006425 Rot= 1.000000 -0.000081 0.000572 -0.000410 Ang= -0.08 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 4.22D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3006 2540. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2204. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 725. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20959290 A.U. after 10 cycles NFock= 10 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 -0.000094288 0.000655244 -0.000237412 2 9 -0.000010116 0.001151582 0.000178000 3 9 -0.000566616 0.000123549 0.000279738 4 8 -0.001027651 -0.000888590 0.001546017 5 7 0.001206913 -0.000323429 0.001193578 6 7 -0.000371442 -0.001563669 0.000994969 7 7 -0.000592873 0.000584079 -0.000772206 8 7 0.000106626 0.000076677 -0.000952585 9 7 -0.000204872 0.000392428 -0.000717499 10 6 -0.002665269 0.000198626 -0.001386692 11 6 0.001645063 0.000808174 0.000489187 12 6 0.001377692 0.000030925 -0.000453316 13 6 -0.001041417 -0.000023314 0.000030308 14 6 0.000280418 0.000040004 0.000601484 15 6 0.000150630 0.000004415 0.000188851 16 6 -0.000114919 -0.000795351 0.000100481 17 6 -0.000060652 -0.000162371 -0.000219297 18 6 0.000668660 -0.000144330 -0.000232569 19 6 0.000284074 -0.000720311 0.001426787 20 6 0.000407363 -0.000088064 0.000043223 21 6 0.000375056 -0.000228760 -0.000765818 22 6 0.000539400 -0.000150219 -0.000615486 23 6 0.000138695 0.000140472 -0.000279606 24 6 -0.000685784 0.000194794 0.000619709 25 6 -0.000746869 0.000262118 0.000198786 26 6 -0.000285351 -0.001009698 -0.000484110 27 6 0.000011345 0.000128666 0.000351068 28 6 0.000372111 0.000062132 -0.000157585 29 6 0.000295890 -0.000184155 -0.000131990 30 6 0.000017134 -0.000080552 0.000198044 31 6 0.000029528 -0.000001200 -0.000146256 32 1 -0.000275278 -0.000061375 -0.000147794 33 1 0.000245663 0.000166128 -0.000299048 34 1 0.000558727 0.001066250 -0.000124274 35 1 0.000221220 -0.000110109 0.000146196 36 1 0.000082684 -0.000021058 -0.000131760 37 1 -0.000112803 0.000134615 -0.000090029 38 1 0.000289856 -0.000110531 0.000024996 39 1 -0.000016825 0.000020579 0.000261617 40 1 -0.000171728 0.000149150 -0.000017946 41 1 0.000020034 0.000012157 0.000067414 42 1 0.000065211 -0.000032983 0.000091363 43 1 -0.000075270 0.000003796 0.000055604 44 1 -0.000422597 0.000444299 -0.000641493 45 1 0.000225570 -0.000006611 0.000066962 46 1 -0.000106337 -0.000006382 -0.000171393 47 1 -0.000156928 -0.000182445 -0.000005329 48 1 0.000190323 0.000044649 0.000027109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665269 RMS 0.000556033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002359252 RMS 0.000520796 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= 5.43D-05 DEPred=-2.84D-04 R=-1.91D-01 Trust test=-1.91D-01 RLast= 1.84D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00208 0.00288 0.00314 0.00586 0.00774 Eigenvalues --- 0.01051 0.01168 0.01254 0.01450 0.01528 Eigenvalues --- 0.01690 0.01702 0.01706 0.01792 0.01829 Eigenvalues --- 0.02001 0.02062 0.02069 0.02131 0.02138 Eigenvalues --- 0.02169 0.02172 0.02173 0.02175 0.02199 Eigenvalues --- 0.02204 0.02209 0.02227 0.02233 0.02244 Eigenvalues --- 0.02255 0.02259 0.02260 0.02341 0.02455 Eigenvalues --- 0.02489 0.02524 0.02551 0.04183 0.04453 Eigenvalues --- 0.04798 0.05376 0.05434 0.05544 0.05618 Eigenvalues --- 0.05835 0.06611 0.07214 0.09560 0.12605 Eigenvalues --- 0.14936 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 0.16477 Eigenvalues --- 0.17422 0.17679 0.19570 0.21948 0.22105 Eigenvalues --- 0.22294 0.22679 0.23319 0.23513 0.23694 Eigenvalues --- 0.23725 0.24366 0.24623 0.24854 0.24992 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25879 0.27190 0.28215 0.29027 0.29215 Eigenvalues --- 0.30320 0.31378 0.33305 0.34051 0.34423 Eigenvalues --- 0.34490 0.34534 0.34570 0.34706 0.35087 Eigenvalues --- 0.35329 0.35415 0.35423 0.35450 0.35486 Eigenvalues --- 0.35499 0.35668 0.35799 0.35840 0.35927 Eigenvalues --- 0.36075 0.38450 0.41003 0.41592 0.42360 Eigenvalues --- 0.42832 0.43006 0.44303 0.45369 0.45896 Eigenvalues --- 0.46623 0.46643 0.46871 0.46887 0.47450 Eigenvalues --- 0.47698 0.48018 0.48214 0.49041 0.51620 Eigenvalues --- 0.52040 0.53615 0.54176 0.56191 0.59284 Eigenvalues --- 0.62370 0.63944 1.26064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.54627677D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38046 0.33915 0.28038 Iteration 1 RMS(Cart)= 0.10948769 RMS(Int)= 0.00110806 Iteration 2 RMS(Cart)= 0.00339422 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28505 -0.00045 0.00242 -0.00562 -0.00320 3.28185 R2 3.23908 0.00039 0.00158 -0.00239 -0.00082 3.23826 R3 2.55833 0.00038 0.00227 -0.00405 -0.00178 2.55655 R4 2.54274 -0.00064 -0.00441 0.00806 0.00365 2.54639 R5 2.65476 -0.00022 -0.00410 0.00773 0.00364 2.65840 R6 1.84821 -0.00072 -0.00364 0.00699 0.00335 1.85156 R7 2.55386 -0.00139 -0.00088 0.00032 -0.00056 2.55330 R8 2.54123 0.00108 0.00311 -0.00491 -0.00180 2.53943 R9 2.73547 -0.00079 -0.00447 0.00783 0.00336 2.73883 R10 2.49774 -0.00007 -0.00036 0.00060 0.00025 2.49798 R11 2.56724 -0.00015 -0.00046 0.00068 0.00022 2.56746 R12 2.50176 -0.00221 -0.00414 0.00607 0.00194 2.50370 R13 2.46620 -0.00053 -0.00170 0.00315 0.00145 2.46765 R14 2.60636 -0.00057 -0.00093 0.00137 0.00044 2.60680 R15 2.19882 -0.00074 -0.00084 0.00134 0.00050 2.19933 R16 2.04511 -0.00031 -0.00051 0.00049 -0.00002 2.04509 R17 2.04254 0.00012 0.00041 -0.00069 -0.00028 2.04226 R18 2.93852 -0.00038 -0.00042 0.00047 0.00005 2.93857 R19 2.06054 0.00073 0.00131 -0.00164 -0.00032 2.06022 R20 2.06121 0.00004 0.00093 -0.00181 -0.00088 2.06033 R21 2.96113 -0.00082 -0.00118 0.00218 0.00100 2.96213 R22 2.88244 -0.00024 0.00017 -0.00123 -0.00106 2.88138 R23 2.89946 0.00009 -0.00011 0.00036 0.00026 2.89972 R24 2.84488 -0.00145 -0.00205 0.00289 0.00084 2.84572 R25 2.06566 -0.00027 0.00073 -0.00158 -0.00085 2.06481 R26 2.06462 -0.00011 -0.00033 0.00045 0.00013 2.06474 R27 2.06481 0.00023 0.00049 -0.00060 -0.00010 2.06471 R28 2.06514 -0.00001 -0.00001 -0.00001 -0.00003 2.06511 R29 2.59214 0.00042 0.00020 -0.00020 -0.00001 2.59213 R30 2.04238 -0.00015 -0.00030 0.00034 0.00004 2.04242 R31 2.77677 0.00012 0.00007 0.00011 0.00018 2.77695 R32 2.69896 0.00063 0.00142 -0.00199 -0.00057 2.69839 R33 2.65310 -0.00066 -0.00141 0.00199 0.00058 2.65368 R34 2.65257 -0.00101 -0.00165 0.00212 0.00047 2.65304 R35 2.61730 0.00035 0.00001 0.00036 0.00037 2.61767 R36 2.05008 0.00011 0.00052 -0.00087 -0.00034 2.04974 R37 2.65267 -0.00089 -0.00122 0.00134 0.00013 2.65280 R38 2.04967 -0.00003 0.00019 -0.00042 -0.00023 2.04944 R39 2.65041 -0.00056 -0.00110 0.00148 0.00039 2.65080 R40 2.61887 0.00042 0.00015 0.00017 0.00032 2.61919 R41 2.05012 -0.00012 0.00004 -0.00027 -0.00022 2.04990 R42 2.04877 -0.00001 0.00009 -0.00019 -0.00010 2.04867 R43 2.63888 -0.00033 -0.00055 0.00060 0.00005 2.63893 R44 2.63918 0.00047 -0.00009 0.00059 0.00050 2.63968 R45 2.62047 -0.00022 0.00040 -0.00104 -0.00064 2.61982 R46 2.04613 0.00003 -0.00004 0.00016 0.00012 2.04625 R47 2.62034 -0.00033 0.00026 -0.00081 -0.00056 2.61978 R48 2.62885 0.00019 -0.00001 0.00027 0.00025 2.62911 R49 2.04902 -0.00009 -0.00007 0.00001 -0.00006 2.04896 R50 2.61899 -0.00012 -0.00044 0.00077 0.00033 2.61932 R51 2.04912 0.00004 0.00016 -0.00025 -0.00009 2.04903 A1 1.56541 -0.00080 -0.00159 0.00216 0.00058 1.56599 A2 1.85153 0.00007 0.00576 -0.01053 -0.00477 1.84676 A3 1.91134 0.00093 0.00020 0.00184 0.00204 1.91338 A4 2.11107 -0.00052 -0.00399 0.00634 0.00235 2.11342 A5 2.26011 -0.00040 0.00369 -0.00794 -0.00425 2.25586 A6 1.79238 -0.00204 -0.00214 -0.00055 -0.00269 1.78969 A7 1.78791 -0.00123 -0.00071 -0.00206 -0.00276 1.78515 A8 1.96018 -0.00017 0.00026 -0.00015 0.00012 1.96030 A9 2.00521 0.00209 0.00238 0.00063 0.00301 2.00822 A10 2.12414 -0.00108 -0.00096 -0.00088 -0.00184 2.12231 A11 2.15380 -0.00101 -0.00141 0.00023 -0.00118 2.15262 A12 1.92794 0.00025 0.00027 0.00013 0.00040 1.92834 A13 2.14456 0.00025 0.00038 0.00029 0.00067 2.14523 A14 2.21057 -0.00049 -0.00059 -0.00056 -0.00115 2.20942 A15 1.96582 0.00094 0.00059 0.00121 0.00180 1.96761 A16 1.90011 -0.00032 0.00314 -0.00722 -0.00409 1.89602 A17 1.85869 -0.00035 -0.00232 0.00320 0.00088 1.85957 A18 1.93140 -0.00047 -0.00350 0.00576 0.00227 1.93367 A19 1.91244 -0.00013 0.00064 -0.00150 -0.00086 1.91157 A20 1.89275 0.00033 0.00159 -0.00171 -0.00012 1.89262 A21 1.91754 -0.00012 0.00221 -0.00553 -0.00332 1.91421 A22 1.92603 -0.00096 -0.00357 0.00677 0.00321 1.92925 A23 1.87235 0.00055 -0.00051 0.00025 -0.00027 1.87208 A24 1.90593 0.00101 0.00140 0.00059 0.00200 1.90793 A25 1.91528 -0.00089 -0.00132 0.00141 0.00009 1.91537 A26 1.92656 0.00037 0.00175 -0.00354 -0.00179 1.92477 A27 1.94692 0.00049 -0.00182 0.00273 0.00093 1.94786 A28 1.93039 -0.00065 -0.00416 0.00855 0.00440 1.93479 A29 1.88456 0.00004 0.00174 -0.00345 -0.00172 1.88284 A30 1.91409 -0.00055 -0.00101 -0.00123 -0.00222 1.91186 A31 1.90008 -0.00016 0.00277 -0.00574 -0.00297 1.89712 A32 1.88633 0.00087 0.00275 -0.00125 0.00149 1.88781 A33 1.92576 0.00020 -0.00243 0.00505 0.00262 1.92837 A34 1.92423 0.00013 0.00236 -0.00384 -0.00149 1.92274 A35 1.93112 -0.00015 -0.00032 -0.00002 -0.00033 1.93079 A36 1.89641 -0.00011 0.00081 -0.00161 -0.00081 1.89560 A37 1.89732 -0.00012 -0.00154 0.00225 0.00071 1.89804 A38 1.88811 0.00005 0.00115 -0.00190 -0.00076 1.88735 A39 1.98085 0.00095 0.00085 -0.00092 -0.00007 1.98078 A40 2.13957 0.00141 -0.00141 0.00445 0.00302 2.14259 A41 2.16240 -0.00236 0.00069 -0.00409 -0.00341 2.15899 A42 1.92724 0.00041 0.00047 0.00003 0.00051 1.92775 A43 2.10614 -0.00019 0.00138 -0.00305 -0.00167 2.10448 A44 2.24949 -0.00022 -0.00187 0.00305 0.00119 2.25068 A45 1.99099 -0.00039 0.00002 -0.00122 -0.00119 1.98979 A46 2.08846 0.00019 -0.00053 0.00171 0.00118 2.08964 A47 2.20366 0.00019 0.00049 -0.00048 0.00001 2.20367 A48 2.11442 0.00021 0.00130 -0.00219 -0.00089 2.11353 A49 2.09306 0.00017 -0.00030 0.00108 0.00079 2.09385 A50 2.07571 -0.00038 -0.00101 0.00111 0.00010 2.07581 A51 2.10801 0.00026 0.00060 -0.00061 -0.00001 2.10800 A52 2.09993 -0.00029 -0.00156 0.00226 0.00070 2.10063 A53 2.07511 0.00002 0.00093 -0.00160 -0.00067 2.07444 A54 2.08919 0.00028 0.00141 -0.00215 -0.00074 2.08845 A55 2.09781 0.00018 0.00177 -0.00275 -0.00098 2.09683 A56 2.09615 -0.00045 -0.00319 0.00491 0.00172 2.09787 A57 2.09316 0.00013 0.00084 -0.00124 -0.00040 2.09275 A58 2.09375 0.00055 0.00216 -0.00317 -0.00102 2.09273 A59 2.09628 -0.00068 -0.00299 0.00441 0.00142 2.09770 A60 2.08808 0.00048 0.00233 -0.00350 -0.00117 2.08691 A61 2.09609 -0.00048 -0.00309 0.00473 0.00164 2.09773 A62 2.09901 -0.00000 0.00076 -0.00123 -0.00048 2.09854 A63 2.10907 0.00003 -0.00036 0.00076 0.00040 2.10947 A64 2.08423 -0.00024 -0.00209 0.00343 0.00134 2.08557 A65 2.08984 0.00021 0.00246 -0.00421 -0.00175 2.08809 A66 2.10218 -0.00124 -0.00155 0.00061 -0.00092 2.10126 A67 2.14022 0.00112 0.00066 0.00053 0.00121 2.14143 A68 2.04077 0.00013 0.00081 -0.00112 -0.00029 2.04048 A69 2.09530 0.00007 0.00028 -0.00059 -0.00031 2.09499 A70 2.08759 -0.00008 -0.00162 0.00292 0.00131 2.08890 A71 2.10029 0.00001 0.00133 -0.00234 -0.00101 2.09929 A72 2.06919 0.00005 0.00176 -0.00331 -0.00155 2.06764 A73 2.07679 -0.00009 -0.00031 0.00047 0.00016 2.07694 A74 2.13721 0.00004 -0.00144 0.00284 0.00139 2.13860 A75 2.06187 -0.00000 0.00118 -0.00230 -0.00113 2.06074 A76 2.10218 -0.00007 -0.00251 0.00470 0.00219 2.10437 A77 2.11913 0.00007 0.00134 -0.00240 -0.00106 2.11807 A78 2.08252 0.00012 -0.00020 0.00065 0.00045 2.08297 A79 2.11859 0.00003 0.00142 -0.00262 -0.00120 2.11739 A80 2.08207 -0.00015 -0.00122 0.00197 0.00076 2.08283 A81 2.08201 0.00075 0.00123 -0.00117 0.00007 2.08208 A82 2.05248 -0.00039 -0.00062 0.00067 0.00004 2.05253 A83 2.14868 -0.00036 -0.00061 0.00051 -0.00011 2.14858 A84 3.13296 0.00077 0.00639 0.00263 0.00901 3.14198 A85 3.14674 -0.00032 -0.00407 0.00326 -0.00081 3.14593 D1 0.00588 -0.00017 -0.00498 0.00820 0.00323 0.00910 D2 3.11949 -0.00033 0.00202 -0.01304 -0.01105 3.10844 D3 0.00278 0.00015 0.00350 -0.00481 -0.00131 0.00147 D4 -3.11462 0.00008 0.00394 -0.00649 -0.00254 -3.11716 D5 1.28074 -0.00011 -0.04143 0.06666 0.02523 1.30597 D6 -0.82181 -0.00069 -0.04233 0.06517 0.02284 -0.79897 D7 -2.92135 -0.00092 -0.04209 0.06541 0.02332 -2.89802 D8 0.00152 0.00008 0.00147 -0.00196 -0.00048 0.00104 D9 3.10718 0.00011 -0.00087 0.00435 0.00348 3.11067 D10 -0.00273 -0.00007 -0.00127 0.00120 -0.00006 -0.00278 D11 -3.12874 -0.00010 -0.00598 0.01036 0.00439 -3.12436 D12 -3.10439 -0.00011 0.00158 -0.00622 -0.00464 -3.10903 D13 0.05278 -0.00014 -0.00313 0.00293 -0.00020 0.05258 D14 -1.57051 -0.00011 -0.01197 0.02385 0.01187 -1.55864 D15 2.56373 0.00008 -0.01017 0.02086 0.01069 2.57442 D16 0.52623 0.00005 -0.01236 0.02479 0.01243 0.53866 D17 1.52719 -0.00004 -0.01498 0.03187 0.01688 1.54407 D18 -0.62176 0.00016 -0.01318 0.02888 0.01570 -0.60605 D19 -2.65925 0.00012 -0.01537 0.03282 0.01744 -2.64181 D20 0.00013 -0.00007 -0.00127 0.00216 0.00089 0.00102 D21 3.13259 0.00002 -0.00002 0.00041 0.00039 3.13298 D22 -0.00170 0.00003 0.00055 -0.00147 -0.00092 -0.00262 D23 -3.13398 -0.00006 -0.00073 0.00032 -0.00041 -3.13439 D24 0.00259 0.00002 0.00044 0.00011 0.00055 0.00314 D25 3.12788 0.00007 0.00538 -0.00946 -0.00408 3.12380 D26 -0.01287 0.00015 0.00500 -0.00921 -0.00421 -0.01708 D27 -3.12606 0.00023 -0.00206 0.01219 0.01011 -3.11596 D28 0.01527 -0.00004 -0.00225 0.00545 0.00319 0.01847 D29 -3.13923 -0.00007 -0.00379 0.00697 0.00317 -3.13606 D30 0.93582 0.00029 -0.01810 0.02501 0.00692 0.94274 D31 3.05049 -0.00032 -0.02021 0.03028 0.01006 3.06055 D32 -1.11878 0.00022 -0.01799 0.02716 0.00917 -1.10961 D33 3.06720 0.00020 -0.01617 0.02072 0.00455 3.07176 D34 -1.10131 -0.00041 -0.01829 0.02599 0.00770 -1.09362 D35 1.01260 0.00012 -0.01607 0.02287 0.00680 1.01940 D36 -1.12965 0.00022 -0.01598 0.02124 0.00526 -1.12439 D37 0.98502 -0.00039 -0.01810 0.02651 0.00841 0.99342 D38 3.09893 0.00015 -0.01588 0.02339 0.00751 3.10644 D39 -1.02681 -0.00053 -0.01240 -0.07068 -0.08307 -1.10988 D40 1.10859 -0.00135 -0.01783 -0.06432 -0.08216 1.02643 D41 -3.11391 -0.00064 -0.01584 -0.06305 -0.07889 3.09039 D42 -3.13631 -0.00043 -0.01380 -0.06846 -0.08226 3.06462 D43 -1.00090 -0.00125 -0.01924 -0.06210 -0.08134 -1.08225 D44 1.05978 -0.00055 -0.01724 -0.06083 -0.07807 0.98171 D45 1.03985 -0.00021 -0.01417 -0.06836 -0.08253 0.95732 D46 -3.10793 -0.00103 -0.01960 -0.06201 -0.08161 3.09364 D47 -1.04725 -0.00033 -0.01761 -0.06073 -0.07834 -1.12559 D48 -0.03651 0.00032 0.01496 0.00874 0.02370 -0.01281 D49 3.11002 0.00069 0.02325 0.00137 0.02462 3.13464 D50 2.04603 0.00001 0.01658 0.00303 0.01961 2.06564 D51 -1.09062 0.00038 0.02486 -0.00434 0.02053 -1.07009 D52 -2.13572 0.00093 0.01859 0.00242 0.02101 -2.11471 D53 1.01082 0.00130 0.02687 -0.00495 0.02193 1.03275 D54 1.01359 -0.00041 -0.00842 0.01713 0.00871 1.02229 D55 3.10842 -0.00034 -0.00747 0.01590 0.00842 3.11684 D56 -1.08683 -0.00030 -0.00472 0.01104 0.00632 -1.08052 D57 -1.13116 0.00047 -0.00122 0.00526 0.00403 -1.12712 D58 0.96367 0.00054 -0.00027 0.00402 0.00375 0.96742 D59 3.05160 0.00059 0.00248 -0.00084 0.00164 3.05325 D60 3.09148 -0.00017 -0.00560 0.01085 0.00525 3.09673 D61 -1.09688 -0.00010 -0.00465 0.00961 0.00497 -1.09191 D62 0.99106 -0.00006 -0.00190 0.00476 0.00286 0.99391 D63 2.38749 -0.00005 -0.01143 0.01071 -0.00071 2.38678 D64 -0.78501 -0.00016 -0.00372 -0.01268 -0.01639 -0.80140 D65 -1.74120 -0.00025 -0.01718 0.01911 0.00192 -1.73928 D66 1.36949 -0.00036 -0.00947 -0.00429 -0.01376 1.35573 D67 0.32789 -0.00025 -0.01280 0.01077 -0.00204 0.32585 D68 -2.84462 -0.00036 -0.00509 -0.01263 -0.01772 -2.86233 D69 -0.01056 -0.00010 -0.00153 0.00081 -0.00072 -0.01127 D70 -3.13824 -0.00007 0.00014 -0.00085 -0.00070 -3.13894 D71 3.10430 -0.00002 -0.00196 0.00255 0.00059 3.10489 D72 -0.02338 0.00001 -0.00029 0.00089 0.00061 -0.02278 D73 2.85797 0.00005 -0.00014 0.00163 0.00149 2.85946 D74 -0.28406 0.00003 -0.00138 0.00352 0.00213 -0.28193 D75 -0.29825 0.00001 -0.00189 0.00335 0.00146 -0.29679 D76 2.84291 -0.00000 -0.00314 0.00523 0.00210 2.84501 D77 3.13090 -0.00001 -0.00248 0.00446 0.00198 3.13288 D78 -0.02820 -0.00004 -0.00451 0.00756 0.00306 -0.02514 D79 -0.01026 0.00000 -0.00125 0.00259 0.00134 -0.00891 D80 3.11383 -0.00003 -0.00327 0.00570 0.00242 3.11625 D81 -3.13434 0.00002 0.00260 -0.00448 -0.00188 -3.13622 D82 -0.00252 0.00005 0.00392 -0.00668 -0.00276 -0.00528 D83 0.00683 0.00001 0.00138 -0.00264 -0.00126 0.00557 D84 3.13864 0.00003 0.00271 -0.00484 -0.00213 3.13651 D85 0.00693 -0.00002 -0.00015 -0.00009 -0.00024 0.00668 D86 3.13915 -0.00002 -0.00056 0.00056 0.00000 3.13915 D87 -3.11740 0.00002 0.00187 -0.00319 -0.00132 -3.11872 D88 0.01482 0.00001 0.00147 -0.00254 -0.00108 0.01374 D89 3.13815 0.00002 0.00162 -0.00293 -0.00131 3.13684 D90 -0.00007 0.00002 0.00145 -0.00242 -0.00097 -0.00104 D91 0.00592 0.00002 0.00200 -0.00354 -0.00154 0.00438 D92 -3.13230 0.00002 0.00182 -0.00302 -0.00120 -3.13350 D93 -3.14152 -0.00001 -0.00149 0.00288 0.00139 -3.14013 D94 0.00475 -0.00003 -0.00238 0.00412 0.00174 0.00649 D95 -0.00331 -0.00001 -0.00132 0.00237 0.00105 -0.00225 D96 -3.14022 -0.00003 -0.00221 0.00361 0.00140 -3.13882 D97 -0.00014 -0.00000 -0.00011 0.00018 0.00007 -0.00007 D98 -3.13192 -0.00002 -0.00142 0.00234 0.00093 -3.13099 D99 3.13676 0.00002 0.00078 -0.00105 -0.00027 3.13649 D100 0.00498 -0.00000 -0.00053 0.00112 0.00059 0.00557 D101 -3.13097 0.00008 0.00314 -0.00324 -0.00009 -3.13106 D102 0.01179 0.00017 0.00043 0.00299 0.00343 0.01521 D103 0.00596 -0.00027 -0.00468 0.00373 -0.00095 0.00500 D104 -3.13447 -0.00019 -0.00739 0.00996 0.00256 -3.13191 D105 -0.01296 0.00043 0.00025 0.00427 0.00453 -0.00843 D106 3.13132 -0.00012 -0.00403 0.00443 0.00041 3.13172 D107 3.13341 0.00079 0.00829 -0.00286 0.00542 3.13883 D108 -0.00550 0.00024 0.00400 -0.00270 0.00130 -0.00420 D109 3.13849 0.00012 0.00237 -0.00229 0.00008 3.13857 D110 -0.00257 0.00010 0.00230 -0.00251 -0.00021 -0.00278 D111 -0.00427 0.00004 0.00511 -0.00857 -0.00345 -0.00773 D112 3.13785 0.00002 0.00504 -0.00879 -0.00375 3.13411 D113 3.14044 0.00009 0.00101 -0.00023 0.00078 3.14123 D114 0.00168 -0.00008 -0.00149 0.00166 0.00016 0.00184 D115 -0.00169 0.00011 0.00108 -0.00000 0.00108 -0.00061 D116 -3.14045 -0.00005 -0.00142 0.00188 0.00045 -3.14000 D117 0.00226 -0.00014 -0.00185 0.00111 -0.00074 0.00153 D118 -3.13710 -0.00026 -0.00268 0.00072 -0.00196 -3.13906 D119 3.14100 0.00002 0.00068 -0.00078 -0.00010 3.14089 D120 0.00163 -0.00009 -0.00015 -0.00117 -0.00133 0.00031 D121 -3.13756 -0.00058 -0.00495 0.00043 -0.00452 3.14111 D122 0.00139 -0.00004 -0.00074 0.00028 -0.00046 0.00094 D123 0.00185 -0.00046 -0.00413 0.00081 -0.00332 -0.00147 D124 3.14080 0.00008 0.00008 0.00066 0.00074 3.14154 Item Value Threshold Converged? Maximum Force 0.002359 0.000002 NO RMS Force 0.000521 0.000001 NO Maximum Displacement 0.421377 0.000006 NO RMS Displacement 0.109889 0.000004 NO Predicted change in Energy=-2.879305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968273 7.963965 6.726255 2 9 0 -1.990760 10.794200 2.751615 3 9 0 2.440275 9.284940 0.013474 4 8 0 1.082596 8.473733 4.542628 5 7 0 1.098445 11.282793 5.063832 6 7 0 2.117026 11.042566 5.918462 7 7 0 2.663179 12.706382 4.487297 8 7 0 -0.488733 7.385307 6.511499 9 7 0 3.772764 4.136078 11.944376 10 6 0 3.028500 11.918550 5.532172 11 6 0 1.440461 12.271507 4.220449 12 6 0 -0.119579 10.498795 5.111931 13 6 0 -0.055044 9.232299 4.211973 14 6 0 -1.358497 8.385484 4.414306 15 6 0 -1.399717 7.177323 3.469199 16 6 0 -1.475746 7.914177 5.839725 17 6 0 -2.185238 7.242462 8.068923 18 6 0 -0.864040 7.008122 7.784205 19 6 0 2.986118 4.627033 11.241057 20 6 0 0.124625 6.399822 8.685280 21 6 0 -0.110369 6.312555 10.066995 22 6 0 0.821663 5.728559 10.909060 23 6 0 2.019122 5.224855 10.377054 24 6 0 2.270414 5.311139 8.999705 25 6 0 1.327768 5.894345 8.167641 26 6 0 0.085463 9.645260 2.750942 27 6 0 1.212352 9.270744 2.016118 28 6 0 1.338317 9.660891 0.691773 29 6 0 0.376494 10.420225 0.043532 30 6 0 -0.753657 10.797331 0.761978 31 6 0 -0.878009 10.407637 2.086330 32 1 0 3.986969 11.995901 6.028706 33 1 0 0.775663 12.647281 3.455733 34 1 0 0.872441 8.033952 5.392596 35 1 0 -2.214021 9.029497 4.197029 36 1 0 -2.736816 7.015140 8.970156 37 1 0 -1.021540 6.716740 10.494689 38 1 0 0.630499 5.668701 11.974917 39 1 0 3.194586 4.919604 8.588224 40 1 0 1.516497 5.952708 7.101683 41 1 0 1.983178 8.671598 2.484489 42 1 0 0.506953 10.706481 -0.994090 43 1 0 -1.539618 11.389243 0.306335 44 1 0 -0.955739 11.136206 4.823624 45 1 0 -0.255906 10.200415 6.151690 46 1 0 -0.530335 6.535550 3.630789 47 1 0 -2.304093 6.590624 3.647128 48 1 0 -1.405997 7.504295 2.426471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.976296 0.000000 3 F 8.721169 5.423039 0.000000 4 O 4.630078 4.247094 4.797351 0.000000 5 N 5.506039 3.889505 5.594465 2.857048 0.000000 6 N 5.999215 5.192736 6.169491 3.092227 1.351151 7 N 7.695239 5.322422 5.636580 4.518476 2.192577 8 N 2.555207 5.292765 7.376450 2.744120 4.450311 9 N 9.344682 12.730108 13.062646 8.991003 10.274697 10 C 7.281886 5.847105 6.143121 4.078297 2.085340 11 C 6.653640 4.014123 5.255268 3.828179 1.343810 12 C 4.140828 3.026495 5.832714 2.422851 1.449327 13 C 4.051813 2.884298 4.884340 1.406762 2.502144 14 C 2.848537 2.994362 5.882772 2.446056 3.853939 15 C 3.699673 3.734442 5.579393 2.999134 5.063452 16 C 1.736678 4.253962 7.152580 2.922443 4.309993 17 C 1.713613 6.397377 9.510906 4.962814 6.011440 18 C 2.541789 6.397722 8.745665 4.055271 5.433653 19 C 8.183723 11.613521 12.167689 7.955466 9.274726 20 C 3.981249 7.680742 9.427956 4.730791 6.156835 21 C 4.696308 8.782698 10.789538 6.050825 7.155147 22 C 6.070957 10.005715 11.575039 6.937977 8.068011 23 C 6.760559 10.258853 11.138466 6.743353 8.110276 24 C 6.296817 9.341316 9.827120 5.592714 7.247431 25 C 4.981655 8.022128 8.900800 4.455791 6.222667 26 C 5.287265 2.372923 3.628870 2.361544 3.009502 27 C 6.432005 3.622402 2.349165 2.652417 3.653748 28 C 7.605343 4.075548 1.347494 4.037799 4.669368 29 C 7.866350 3.616277 2.355625 4.952703 5.144769 30 C 6.964559 2.342880 3.612311 4.802525 4.708705 31 C 5.645320 1.352867 4.070404 3.690170 3.679373 32 H 8.069602 6.922186 6.776768 4.800988 3.127792 33 H 6.829848 3.403350 5.091701 4.323663 2.133541 34 H 4.066279 4.774062 5.740908 0.979806 3.273245 35 H 2.846268 2.291995 6.263373 3.360951 4.098916 36 H 2.447230 7.314926 10.591337 6.026476 6.941286 37 H 4.421135 8.804559 11.332946 6.552972 7.405226 38 H 6.765194 10.872490 12.626504 7.956854 8.916283 39 H 7.121509 9.770603 9.651501 5.784391 7.570027 40 H 4.929428 7.393509 7.886687 3.618369 5.721661 41 H 6.558216 4.513200 2.586704 2.255246 3.775461 42 H 8.899568 4.502951 2.602633 5.997647 6.113952 43 H 7.415454 2.556756 4.511475 5.772554 5.441000 44 H 4.211106 2.341251 6.172328 3.364897 2.073368 45 H 3.562130 3.863005 6.766475 2.713320 2.046764 46 H 4.191160 4.587144 5.428502 2.681333 5.219468 47 H 3.436309 4.309312 6.555288 3.977144 5.966637 48 H 4.597841 3.357252 4.877198 3.407495 5.244516 6 7 8 9 10 6 N 0.000000 7 N 2.261593 0.000000 8 N 4.529593 6.507364 0.000000 9 N 9.314112 11.414435 7.631120 0.000000 10 C 1.321875 1.358641 5.820678 10.111239 0.000000 11 C 2.202563 1.324901 5.731112 11.457918 2.089752 12 C 2.438971 3.606571 3.433492 10.115177 3.478895 13 C 3.302584 4.419705 2.981155 10.020661 4.297338 14 C 4.626211 5.903335 2.480941 10.054316 5.742641 15 C 5.771176 6.936436 3.182568 10.384236 6.807658 16 C 4.764559 6.474951 1.305825 8.893124 6.034718 17 C 6.129824 8.135700 2.307402 7.756709 7.448756 18 C 5.352055 7.468671 1.379458 6.859709 6.658515 19 C 8.381193 10.535343 6.484703 1.163833 9.260636 20 C 5.760210 7.989996 2.464288 5.390284 6.987914 21 C 6.674175 8.927857 3.733029 4.831184 7.864115 22 C 7.404235 9.660240 4.878575 3.509540 8.490997 23 C 7.330374 9.543442 5.089145 2.591755 8.324498 24 C 6.508982 8.672123 4.255142 3.508406 7.500424 25 C 5.673263 7.856979 2.874969 4.830449 6.791851 26 C 4.014087 4.362340 4.424803 11.334307 4.643765 27 C 4.380191 4.473839 5.163043 11.466944 4.761503 28 C 5.462022 5.043439 6.510422 12.769932 5.602071 29 C 6.158860 5.495679 7.196800 13.880030 6.277204 30 C 5.906800 5.403447 6.690970 13.780668 6.190040 31 C 4.904957 4.856839 5.372908 12.575501 5.423790 32 H 2.101830 2.152475 6.443801 9.839606 1.082216 33 H 3.231006 2.151820 6.214883 12.388715 3.149273 34 H 3.298073 5.085068 1.877625 8.156660 4.445017 35 H 5.076784 6.114803 3.322161 10.945709 6.132965 36 H 7.006624 9.035830 3.351999 7.714247 8.312764 37 H 7.035994 9.248877 4.073901 5.634426 8.251559 38 H 8.232183 10.474980 5.835097 3.496240 9.290855 39 H 6.766049 8.816684 4.894825 3.494562 7.638866 40 H 5.259971 7.332258 2.534088 5.642922 6.351440 41 H 4.175114 4.555560 4.897111 10.642510 4.574251 42 H 7.105537 6.220491 8.267735 14.874126 7.100662 43 H 6.707249 6.072791 7.459218 14.706251 6.961124 44 H 3.263329 3.959183 4.139596 11.048332 4.121682 45 H 2.528719 4.191794 2.847543 9.303848 3.758074 46 H 5.705713 7.000808 3.003717 9.663843 6.727351 47 H 6.672708 7.923520 3.483056 10.573425 7.770246 48 H 6.093033 6.918591 4.188435 11.347025 6.985398 11 12 13 14 15 11 C 0.000000 12 C 2.524079 0.000000 13 C 3.387240 1.555025 0.000000 14 C 4.793007 2.547093 1.567490 0.000000 15 C 5.880621 3.920395 2.565694 1.534464 0.000000 16 C 5.487499 3.008176 2.530892 1.505888 2.483571 17 C 7.297105 4.859470 4.834588 3.917427 4.666770 18 C 6.761235 4.458707 4.285123 3.673940 4.351419 19 C 10.493615 9.038203 8.936731 8.922229 9.281233 20 C 7.492852 5.443348 5.297706 4.937989 5.489593 21 C 8.490953 6.486705 6.542878 6.148801 6.777990 22 C 9.377131 7.566227 7.608928 7.348074 7.898416 23 C 9.375176 7.753063 7.640026 7.546672 7.951040 24 C 8.483916 6.909314 6.611024 6.606549 6.894853 25 C 7.500748 5.712542 5.357370 5.244933 5.582164 26 C 3.300400 2.518895 1.524759 2.537486 2.968564 27 C 3.730373 3.586950 2.535656 3.625501 3.649214 28 C 4.390592 4.729201 3.810111 4.770400 4.623747 29 C 4.691045 5.093224 4.355834 5.123868 5.040489 30 C 4.352972 4.406049 3.852252 4.418408 4.566279 31 C 3.661117 3.120543 2.564576 3.120808 3.552385 32 H 3.135356 4.466043 5.222632 6.649467 7.667213 33 H 1.080719 2.856650 3.595007 4.861730 5.886672 34 H 4.433221 2.671765 1.920973 2.461243 3.097737 35 H 4.885326 2.717088 2.168532 1.092649 2.150204 36 H 8.224279 5.819938 5.894744 4.953119 5.663450 37 H 8.734012 6.640147 6.836276 6.314215 7.050720 38 H 10.216891 8.425734 8.569277 8.276465 8.873835 39 H 8.729541 7.361770 6.950612 7.082689 7.239428 40 H 6.945106 5.225204 4.644984 4.626660 4.816525 41 H 4.033292 3.829320 2.730007 3.869477 3.827074 42 H 5.523781 6.141593 5.439866 6.173951 6.000942 43 H 4.997954 5.089515 4.702167 5.092229 5.269114 44 H 2.719283 1.090219 2.193224 2.810022 4.207653 45 H 3.301027 1.090282 2.177177 2.743754 4.200375 46 H 6.093680 4.250860 2.799309 2.173019 1.092616 47 H 6.828089 4.710790 3.515070 2.168925 1.092597 48 H 5.834980 4.222984 2.828266 2.174911 1.092809 16 17 18 19 20 16 C 0.000000 17 C 2.433907 0.000000 18 C 2.230723 1.371694 0.000000 19 C 7.738729 6.606498 5.695886 0.000000 20 C 3.598839 2.534838 1.469498 4.226454 0.000000 21 C 4.722209 3.026895 2.502591 3.715863 1.404269 22 C 5.979396 4.404512 3.774069 2.451213 2.425212 23 C 6.327235 5.203349 4.267965 1.427926 2.798528 24 C 5.549324 4.944613 3.765899 2.450284 2.426624 25 C 4.166366 3.764090 2.488281 3.715116 1.403927 26 C 3.869703 6.261825 5.761058 10.280002 6.763932 27 C 4.866838 7.231459 6.534653 10.479017 7.341871 28 C 6.121386 8.525642 7.886073 11.804336 8.718014 29 C 6.580799 9.003752 8.549818 12.874617 9.534510 30 C 5.883664 8.250937 7.980098 12.722797 9.104295 31 C 4.545614 6.893374 6.634959 11.495907 7.785500 32 H 6.821836 8.053186 7.175793 9.081327 7.300081 33 H 5.757998 7.698086 7.295507 11.393935 8.173296 34 H 2.393377 4.139877 3.128495 7.090784 3.751184 35 H 2.118358 4.264492 4.333156 9.800075 5.703408 36 H 3.492588 1.080803 2.216714 6.603939 2.940683 37 H 4.827924 2.741335 2.730647 4.580967 2.165200 38 H 6.864329 5.065756 4.646479 2.678164 3.407661 39 H 6.191422 5.882843 4.634737 2.677046 3.409563 40 H 3.793865 4.037555 2.691967 4.588204 2.155226 41 H 4.878058 7.113651 6.241858 9.697519 6.860394 42 H 7.643892 10.069038 9.623717 13.885415 10.601118 43 H 6.534414 8.824421 8.693053 13.630037 9.892965 44 H 3.418237 5.215830 5.080800 9.954447 6.205877 45 H 2.610023 4.018406 3.636711 8.214314 4.583492 46 H 2.770165 4.789099 4.193513 8.597910 5.098557 47 H 2.691734 4.471163 4.400394 9.460960 5.596254 48 H 3.438483 5.702020 5.407885 10.259933 6.537229 21 22 23 24 25 21 C 0.000000 22 C 1.385211 0.000000 23 C 2.411215 1.403800 0.000000 24 C 2.794650 2.432849 1.402741 0.000000 25 C 2.418818 2.792670 2.409915 1.386017 0.000000 26 C 8.041760 9.079506 9.024223 7.912374 6.704723 27 C 8.678542 9.580403 9.323376 8.097435 7.018164 28 C 10.060061 10.960069 10.674575 9.423952 8.371116 29 C 10.843421 11.843546 11.682113 10.483450 9.348243 30 C 10.349414 11.451522 11.453841 10.349080 9.122250 31 C 9.002777 10.130312 10.197583 9.147766 7.887814 32 H 8.086803 8.550823 8.284178 7.513949 6.991093 33 H 9.199054 10.169706 10.224641 9.316055 8.252821 34 H 5.077315 5.979029 5.835299 4.730673 3.533569 35 H 6.801737 8.072356 8.401637 7.549970 6.175695 36 H 2.931707 4.251754 5.272895 5.289315 4.291976 37 H 1.084675 2.132042 3.388979 3.879130 3.407452 38 H 2.145600 1.084518 2.162970 3.416001 3.877171 39 H 3.879407 3.416350 2.162130 1.084762 2.147561 40 H 3.401361 3.876746 3.392706 2.140676 1.084109 41 H 8.212334 8.999111 8.612428 7.336432 6.359317 42 H 11.917855 12.905957 12.713685 11.493278 10.381122 43 H 11.094413 12.248950 12.332221 11.270953 10.010791 44 H 7.174622 8.332727 8.639123 7.859970 6.623742 45 H 5.519624 6.617493 6.912716 6.196653 5.011419 46 H 6.453747 7.446635 7.330057 6.178077 4.944362 47 H 6.790025 7.952934 8.114642 7.156345 5.840399 48 H 7.840695 8.948185 8.952041 7.844319 6.559454 26 27 28 29 30 26 C 0.000000 27 C 1.396463 0.000000 28 C 2.410407 1.386351 0.000000 29 C 2.831137 2.431267 1.386329 0.000000 30 C 2.446909 2.787208 2.381760 1.391264 0.000000 31 C 1.396856 2.380560 2.722962 2.397281 1.386085 32 H 5.611684 5.588009 6.399257 7.165235 7.186692 33 H 3.159943 3.696511 4.107869 4.094171 3.607971 34 H 3.192803 3.611897 4.996169 5.878159 5.632325 35 H 2.785311 4.068735 5.030366 5.088853 4.130069 36 H 7.318567 8.309171 9.598871 10.048478 9.252679 37 H 8.352682 9.132326 10.504004 11.175731 10.556924 38 H 10.059414 10.606175 11.989492 12.845211 12.407608 39 H 8.128489 8.127376 9.395715 10.545626 10.553976 40 H 5.883175 6.079871 7.407382 8.430646 8.295530 41 H 2.149497 1.082830 2.146712 3.405495 3.869890 42 H 3.915240 3.408853 2.150944 1.084261 2.163601 43 H 3.414450 3.871012 3.379094 2.163226 1.084299 44 H 2.757359 4.007825 4.950903 5.013656 4.080764 45 H 3.462632 4.485870 5.713434 6.144741 5.445462 46 H 3.289930 3.622900 4.679468 5.364834 5.142249 47 H 3.980443 4.712602 5.606051 5.902312 5.331446 48 H 2.629347 3.185041 3.897607 4.166331 3.747021 31 32 33 34 35 31 C 0.000000 32 H 6.460103 0.000000 33 H 3.102564 4.166170 0.000000 34 H 4.430560 5.079563 5.004360 0.000000 35 H 2.852937 7.113851 4.751431 3.456406 0.000000 36 H 7.896282 8.869577 8.629449 5.183016 5.207082 37 H 9.183890 8.538132 9.378068 5.599425 6.814058 38 H 11.068752 9.308962 11.013544 6.998564 8.937662 39 H 9.432877 7.566569 9.587004 5.030264 8.088686 40 H 7.122767 6.616244 7.658922 2.768999 5.640958 41 H 3.370275 5.256201 4.267021 3.177644 4.547237 42 H 3.390636 7.943096 4.862082 6.932947 6.096203 43 H 2.137676 7.978517 4.106324 6.553325 4.600078 44 H 2.833661 5.159618 2.674365 3.645539 2.532611 45 H 4.117901 4.608784 3.784108 2.557920 3.004324 46 H 4.183216 7.481409 6.252163 2.704987 3.061895 47 H 4.363415 8.629391 6.797398 3.901310 2.501720 48 H 2.970499 7.888898 5.680610 3.777528 2.472654 36 37 38 39 40 36 H 0.000000 37 H 2.314177 0.000000 38 H 4.709596 2.453302 0.000000 39 H 6.302275 4.963871 4.313395 0.000000 40 H 4.765566 4.305562 4.961257 2.468419 0.000000 41 H 8.190609 8.775711 10.045664 7.266399 5.378534 42 H 11.110096 12.257502 13.913649 11.512256 9.442408 43 H 9.778950 11.220662 13.175349 11.526430 9.223476 44 H 6.111395 7.190062 9.140610 8.369202 6.178199 45 H 4.923885 5.619949 7.431832 6.762363 4.699672 46 H 5.797190 6.883839 8.468970 6.408001 4.071404 47 H 5.357434 6.967779 8.877716 7.579064 5.190163 48 H 6.695533 8.115675 9.934261 8.112533 5.727652 41 42 43 44 45 41 H 0.000000 42 H 4.291911 0.000000 43 H 4.953791 2.519072 0.000000 44 H 4.492558 6.014144 4.561890 0.000000 45 H 4.560609 7.204181 6.101591 1.768963 0.000000 46 H 3.492055 6.313646 5.969002 4.771778 4.456624 47 H 4.905392 6.810518 5.896784 4.885132 4.847524 48 H 3.585034 5.060989 4.427827 4.374912 4.740151 46 47 48 46 H 0.000000 47 H 1.774688 0.000000 48 H 1.776410 1.769568 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2271518 0.0718977 0.0653867 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6555402533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-88992.chk" B after Tr= -0.033544 -0.002926 0.000544 Rot= 0.999999 -0.000164 -0.000513 0.000961 Ang= -0.13 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 397. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2470 1416. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2986 2807. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20961537 A.U. after 11 cycles NFock= 11 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 -0.000509673 0.000962709 -0.000250603 2 9 -0.000840912 0.000547796 0.000650526 3 9 -0.001706795 0.000564814 0.000809183 4 8 -0.002755118 0.000550902 0.000353959 5 7 -0.000671798 -0.001733904 0.001398339 6 7 -0.000256794 -0.000848343 0.000343083 7 7 -0.001612952 -0.000581981 -0.000501147 8 7 -0.000536607 0.001016023 0.000733913 9 7 -0.000864429 0.000719077 -0.000803473 10 6 -0.001451544 0.000319981 -0.000848849 11 6 0.002454027 0.001886282 0.000335837 12 6 0.001756955 -0.000010106 -0.000387370 13 6 0.001124862 -0.000254903 0.000359805 14 6 0.000806502 0.000011795 0.000283992 15 6 -0.000165811 -0.000361527 0.000296096 16 6 0.000562499 -0.000746729 -0.000698134 17 6 -0.000033153 -0.000249459 -0.000059095 18 6 0.000474597 -0.000024474 -0.000278182 19 6 0.001355860 -0.001269936 0.001405235 20 6 0.000487915 -0.000057623 0.000152682 21 6 0.000616169 -0.000385536 -0.000940396 22 6 0.000361918 0.000014249 -0.001226399 23 6 0.000063765 0.000149130 0.000058807 24 6 -0.001254891 0.000425617 0.000803202 25 6 -0.000756008 0.000211787 0.000242553 26 6 0.000079639 -0.000095892 -0.000804624 27 6 -0.000236071 0.000003148 0.000325395 28 6 0.001727242 -0.000436141 -0.001063277 29 6 0.000036115 -0.000108121 -0.000012110 30 6 0.000101424 -0.000116099 0.000223261 31 6 0.000851339 0.000068150 -0.000431117 32 1 -0.000194453 -0.000026329 -0.000138891 33 1 0.000167858 0.000042763 -0.000414132 34 1 0.001361504 -0.000595328 -0.000841289 35 1 -0.000274427 0.000442316 -0.000161124 36 1 0.000160168 -0.000090058 -0.000109514 37 1 -0.000189719 0.000254615 -0.000132978 38 1 0.000432136 -0.000180452 0.000090279 39 1 0.000072486 -0.000021715 0.000379174 40 1 -0.000309896 0.000320762 -0.000146382 41 1 -0.000042726 0.000237387 0.000218245 42 1 0.000210837 -0.000096280 0.000102053 43 1 -0.000171800 0.000022744 0.000133293 44 1 -0.000450364 0.000300572 -0.000624761 45 1 -0.000056758 -0.000399881 0.000854110 46 1 0.000155677 0.000214407 0.000016888 47 1 -0.000150363 -0.000380851 0.000070775 48 1 0.000071566 -0.000215356 0.000233159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002755118 RMS 0.000708298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002751872 RMS 0.000515538 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= -2.25D-05 DEPred=-2.88D-04 R= 7.80D-02 Trust test= 7.80D-02 RLast= 2.60D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00312 0.00444 0.00601 0.00801 Eigenvalues --- 0.01073 0.01168 0.01266 0.01483 0.01565 Eigenvalues --- 0.01693 0.01704 0.01752 0.01792 0.01854 Eigenvalues --- 0.02001 0.02069 0.02078 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 0.02467 Eigenvalues --- 0.02490 0.02523 0.02547 0.04179 0.04491 Eigenvalues --- 0.04900 0.05368 0.05456 0.05544 0.05634 Eigenvalues --- 0.05902 0.06616 0.07247 0.09600 0.12589 Eigenvalues --- 0.15469 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16399 0.16493 Eigenvalues --- 0.17645 0.18744 0.20239 0.21896 0.22077 Eigenvalues --- 0.22294 0.22697 0.23221 0.23519 0.23696 Eigenvalues --- 0.23728 0.24306 0.24616 0.24936 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25169 Eigenvalues --- 0.26076 0.27236 0.27983 0.29026 0.29149 Eigenvalues --- 0.30281 0.31039 0.33343 0.34195 0.34422 Eigenvalues --- 0.34487 0.34567 0.34654 0.34672 0.35286 Eigenvalues --- 0.35387 0.35415 0.35438 0.35453 0.35497 Eigenvalues --- 0.35508 0.35676 0.35809 0.35868 0.35957 Eigenvalues --- 0.36076 0.39215 0.41111 0.41622 0.42364 Eigenvalues --- 0.42845 0.42949 0.44365 0.45370 0.46225 Eigenvalues --- 0.46624 0.46674 0.46872 0.46887 0.47495 Eigenvalues --- 0.47735 0.48022 0.48265 0.49220 0.51786 Eigenvalues --- 0.52006 0.53641 0.54169 0.56373 0.59409 Eigenvalues --- 0.62785 0.63861 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.48496152D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31442 0.23280 0.17391 0.27888 Iteration 1 RMS(Cart)= 0.06434264 RMS(Int)= 0.00034740 Iteration 2 RMS(Cart)= 0.00113163 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28185 0.00014 0.00409 0.00000 0.00409 3.28594 R2 3.23826 0.00047 0.00192 0.00000 0.00192 3.24018 R3 2.55655 0.00117 0.00312 0.00000 0.00312 2.55967 R4 2.54639 -0.00196 -0.00618 0.00000 -0.00618 2.54021 R5 2.65840 -0.00122 -0.00590 0.00000 -0.00590 2.65250 R6 1.85156 -0.00075 -0.00516 0.00000 -0.00516 1.84640 R7 2.55330 -0.00098 -0.00048 0.00000 -0.00048 2.55283 R8 2.53943 0.00149 0.00391 0.00000 0.00391 2.54335 R9 2.73883 -0.00183 -0.00602 0.00000 -0.00602 2.73281 R10 2.49798 -0.00009 -0.00047 0.00000 -0.00047 2.49751 R11 2.56746 -0.00036 -0.00055 0.00000 -0.00055 2.56691 R12 2.50370 -0.00263 -0.00492 0.00000 -0.00492 2.49878 R13 2.46765 -0.00070 -0.00235 0.00000 -0.00235 2.46530 R14 2.60680 -0.00083 -0.00106 0.00000 -0.00106 2.60574 R15 2.19933 -0.00137 -0.00106 0.00000 -0.00106 2.19827 R16 2.04509 -0.00024 -0.00046 0.00000 -0.00046 2.04463 R17 2.04226 0.00021 0.00052 0.00000 0.00052 2.04278 R18 2.93857 -0.00083 -0.00031 0.00000 -0.00031 2.93826 R19 2.06022 0.00069 0.00133 0.00000 0.00133 2.06154 R20 2.06033 0.00093 0.00136 0.00000 0.00136 2.06169 R21 2.96213 -0.00090 -0.00128 0.00000 -0.00128 2.96084 R22 2.88138 0.00002 0.00068 0.00000 0.00068 2.88206 R23 2.89972 0.00021 -0.00025 0.00000 -0.00025 2.89946 R24 2.84572 -0.00107 -0.00203 0.00000 -0.00203 2.84369 R25 2.06481 0.00051 0.00124 0.00000 0.00124 2.06604 R26 2.06474 0.00000 -0.00037 0.00000 -0.00037 2.06437 R27 2.06471 0.00034 0.00051 0.00000 0.00051 2.06522 R28 2.06511 -0.00029 -0.00000 0.00000 -0.00000 2.06511 R29 2.59213 0.00013 0.00011 0.00000 0.00012 2.59224 R30 2.04242 -0.00015 -0.00030 0.00000 -0.00030 2.04212 R31 2.77695 -0.00014 -0.00003 0.00000 -0.00003 2.77691 R32 2.69839 0.00093 0.00162 0.00000 0.00162 2.70001 R33 2.65368 -0.00103 -0.00162 0.00000 -0.00162 2.65207 R34 2.65304 -0.00135 -0.00175 0.00000 -0.00175 2.65128 R35 2.61767 0.00024 -0.00022 0.00000 -0.00022 2.61745 R36 2.04974 0.00020 0.00068 0.00000 0.00068 2.05041 R37 2.65280 -0.00102 -0.00117 0.00000 -0.00117 2.65163 R38 2.04944 0.00002 0.00030 0.00000 0.00030 2.04975 R39 2.65080 -0.00076 -0.00122 0.00000 -0.00122 2.64957 R40 2.61919 0.00037 -0.00006 0.00000 -0.00006 2.61913 R41 2.04990 -0.00007 0.00017 0.00000 0.00017 2.05008 R42 2.04867 0.00011 0.00014 0.00000 0.00014 2.04881 R43 2.63893 -0.00049 -0.00055 0.00000 -0.00055 2.63838 R44 2.63968 -0.00010 -0.00043 0.00000 -0.00043 2.63924 R45 2.61982 0.00008 0.00075 0.00000 0.00075 2.62057 R46 2.04625 -0.00007 -0.00010 0.00000 -0.00010 2.04615 R47 2.61978 -0.00017 0.00059 0.00000 0.00059 2.62037 R48 2.62911 0.00024 -0.00016 0.00000 -0.00016 2.62895 R49 2.04896 -0.00010 -0.00003 0.00000 -0.00003 2.04893 R50 2.61932 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1.93367 -0.00046 -0.00431 0.00000 -0.00431 1.92936 A19 1.91157 -0.00024 0.00095 0.00000 0.00095 1.91253 A20 1.89262 0.00029 0.00148 0.00000 0.00148 1.89410 A21 1.91421 0.00082 0.00413 0.00000 0.00413 1.91835 A22 1.92925 -0.00009 -0.00420 0.00000 -0.00420 1.92505 A23 1.87208 -0.00056 -0.00077 0.00000 -0.00077 1.87131 A24 1.90793 -0.00126 -0.00003 0.00000 -0.00003 1.90790 A25 1.91537 0.00002 -0.00108 0.00000 -0.00108 1.91428 A26 1.92477 0.00109 0.00197 0.00000 0.00197 1.92674 A27 1.94786 0.00077 -0.00205 0.00000 -0.00204 1.94581 A28 1.93479 -0.00109 -0.00520 0.00000 -0.00520 1.92959 A29 1.88284 0.00008 0.00204 0.00000 0.00203 1.88488 A30 1.91186 0.00022 0.00071 0.00000 0.00072 1.91258 A31 1.89712 0.00006 0.00402 0.00000 0.00402 1.90113 A32 1.88781 -0.00004 0.00074 0.00000 0.00073 1.88855 A33 1.92837 -0.00041 -0.00385 0.00000 -0.00385 1.92452 A34 1.92274 0.00028 0.00305 0.00000 0.00305 1.92579 A35 1.93079 0.00022 -0.00008 0.00000 -0.00008 1.93072 A36 1.89560 0.00002 0.00124 0.00000 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0.00218 0.00000 0.00218 2.09901 A56 2.09787 -0.00071 -0.00390 0.00000 -0.00390 2.09397 A57 2.09275 0.00037 0.00102 0.00000 0.00102 2.09377 A58 2.09273 0.00063 0.00252 0.00000 0.00252 2.09525 A59 2.09770 -0.00100 -0.00354 0.00000 -0.00354 2.09416 A60 2.08691 0.00071 0.00279 0.00000 0.00279 2.08970 A61 2.09773 -0.00074 -0.00376 0.00000 -0.00376 2.09397 A62 2.09854 0.00003 0.00097 0.00000 0.00097 2.09951 A63 2.10947 -0.00007 -0.00056 0.00000 -0.00056 2.10891 A64 2.08557 -0.00041 -0.00266 0.00000 -0.00266 2.08291 A65 2.08809 0.00048 0.00324 0.00000 0.00324 2.09133 A66 2.10126 -0.00020 -0.00075 0.00000 -0.00074 2.10052 A67 2.14143 -0.00017 -0.00027 0.00000 -0.00026 2.14117 A68 2.04048 0.00037 0.00096 0.00000 0.00096 2.04144 A69 2.09499 -0.00007 0.00040 0.00000 0.00040 2.09540 A70 2.08890 -0.00017 -0.00225 0.00000 -0.00225 2.08665 A71 2.09929 0.00025 0.00185 0.00000 0.00185 2.10114 A72 2.06764 0.00031 0.00252 0.00000 0.00252 2.07016 A73 2.07694 -0.00017 -0.00038 0.00000 -0.00038 2.07657 A74 2.13860 -0.00014 -0.00214 0.00000 -0.00214 2.13646 A75 2.06074 0.00009 0.00175 0.00000 0.00175 2.06250 A76 2.10437 -0.00028 -0.00359 0.00000 -0.00359 2.10077 A77 2.11807 0.00019 0.00184 0.00000 0.00184 2.11991 A78 2.08297 -0.00001 -0.00048 0.00000 -0.00048 2.08249 A79 2.11739 0.00021 0.00202 0.00000 0.00202 2.11941 A80 2.08283 -0.00020 -0.00154 0.00000 -0.00154 2.08129 A81 2.08208 0.00011 0.00099 0.00000 0.00099 2.08307 A82 2.05253 0.00011 -0.00051 0.00000 -0.00050 2.05202 A83 2.14858 -0.00022 -0.00049 0.00000 -0.00049 2.14809 A84 3.14198 -0.00002 -0.00199 0.00000 -0.00199 3.13998 A85 3.14593 -0.00028 -0.00182 0.00000 -0.00182 3.14411 D1 0.00910 -0.00040 -0.00563 0.00000 -0.00563 0.00348 D2 3.10844 0.00007 0.00839 0.00000 0.00840 3.11684 D3 0.00147 0.00032 0.00331 0.00000 0.00331 0.00478 D4 -3.11716 0.00017 0.00482 0.00000 0.00482 -3.11234 D5 1.30597 -0.00020 -0.05153 0.00000 -0.05153 1.25444 D6 -0.79897 0.00090 -0.05148 0.00000 -0.05148 -0.85045 D7 -2.89802 -0.00004 -0.05098 0.00000 -0.05098 -2.94900 D8 0.00104 0.00006 0.00145 0.00000 0.00146 0.00249 D9 3.11067 0.00010 -0.00299 0.00000 -0.00300 3.10767 D10 -0.00278 -0.00001 -0.00109 0.00000 -0.00108 -0.00387 D11 -3.12436 -0.00018 -0.00784 0.00000 -0.00783 -3.13219 D12 -3.10903 -0.00003 0.00418 0.00000 0.00417 -3.10486 D13 0.05258 -0.00020 -0.00258 0.00000 -0.00258 0.05000 D14 -1.55864 -0.00003 -0.01762 0.00000 -0.01762 -1.57626 D15 2.57442 0.00009 -0.01566 0.00000 -0.01566 2.55876 D16 0.53866 -0.00006 -0.01859 0.00000 -0.01859 0.52007 D17 1.54407 0.00001 -0.02328 0.00000 -0.02328 1.52079 D18 -0.60605 0.00013 -0.02132 0.00000 -0.02132 -0.62737 D19 -2.64181 -0.00002 -0.02425 0.00000 -0.02425 -2.66606 D20 0.00102 -0.00011 -0.00142 0.00000 -0.00142 -0.00040 D21 3.13298 0.00002 -0.00026 0.00000 -0.00026 3.13272 D22 -0.00262 0.00010 0.00080 0.00000 0.00080 -0.00182 D23 -3.13439 -0.00003 -0.00039 0.00000 -0.00039 -3.13478 D24 0.00314 -0.00006 0.00019 0.00000 0.00019 0.00333 D25 3.12380 0.00013 0.00725 0.00000 0.00725 3.13105 D26 -0.01708 0.00036 0.00631 0.00000 0.00630 -0.01077 D27 -3.11596 -0.00011 -0.00776 0.00000 -0.00775 -3.12371 D28 0.01847 -0.00011 -0.00371 0.00000 -0.00371 0.01475 D29 -3.13606 -0.00015 -0.00503 0.00000 -0.00503 -3.14109 D30 0.94274 -0.00008 -0.02263 0.00000 -0.02263 0.92011 D31 3.06055 -0.00046 -0.02523 0.00000 -0.02523 3.03532 D32 -1.10961 0.00011 -0.02350 0.00000 -0.02350 -1.13311 D33 3.07176 0.00003 -0.01916 0.00000 -0.01915 3.05260 D34 -1.09362 -0.00036 -0.02175 0.00000 -0.02175 -1.11537 D35 1.01940 0.00021 -0.02002 0.00000 -0.02002 0.99938 D36 -1.12439 -0.00006 -0.01940 0.00000 -0.01940 -1.14379 D37 0.99342 -0.00044 -0.02200 0.00000 -0.02200 0.97142 D38 3.10644 0.00013 -0.02027 0.00000 -0.02027 3.08618 D39 -1.10988 0.00088 0.04943 0.00000 0.04943 -1.06045 D40 1.02643 0.00093 0.04527 0.00000 0.04526 1.07170 D41 3.09039 0.00030 0.04441 0.00000 0.04441 3.13480 D42 3.06462 0.00073 0.04697 0.00000 0.04697 3.11159 D43 -1.08225 0.00078 0.04281 0.00000 0.04280 -1.03944 D44 0.98171 0.00015 0.04195 0.00000 0.04196 1.02367 D45 0.95732 0.00082 0.04709 0.00000 0.04709 1.00442 D46 3.09364 0.00087 0.04293 0.00000 0.04292 3.13656 D47 -1.12559 0.00024 0.04207 0.00000 0.04208 -1.08351 D48 -0.01281 -0.00011 -0.00722 0.00000 -0.00722 -0.02003 D49 3.13464 0.00011 -0.00161 0.00000 -0.00161 3.13304 D50 2.06564 0.00056 -0.00332 0.00000 -0.00332 2.06232 D51 -1.07009 0.00078 0.00229 0.00000 0.00230 -1.06779 D52 -2.11471 -0.00030 -0.00280 0.00000 -0.00280 -2.11751 D53 1.03275 -0.00008 0.00281 0.00000 0.00282 1.03556 D54 1.02229 -0.00054 -0.01222 0.00000 -0.01222 1.01008 D55 3.11684 -0.00058 -0.01119 0.00000 -0.01119 3.10565 D56 -1.08052 -0.00037 -0.00743 0.00000 -0.00743 -1.08795 D57 -1.12712 0.00017 -0.00472 0.00000 -0.00473 -1.13185 D58 0.96742 0.00012 -0.00370 0.00000 -0.00370 0.96372 D59 3.05325 0.00034 0.00006 0.00000 0.00006 3.05331 D60 3.09673 0.00006 -0.00838 0.00000 -0.00838 3.08835 D61 -1.09191 0.00001 -0.00735 0.00000 -0.00735 -1.09926 D62 0.99391 0.00023 -0.00359 0.00000 -0.00359 0.99033 D63 2.38678 -0.00042 -0.00983 0.00000 -0.00983 2.37696 D64 -0.80140 0.00011 0.00558 0.00000 0.00558 -0.79582 D65 -1.73928 -0.00003 -0.01542 0.00000 -0.01543 -1.75470 D66 1.35573 0.00050 -0.00002 0.00000 -0.00002 1.35571 D67 0.32585 0.00014 -0.00975 0.00000 -0.00976 0.31609 D68 -2.86233 0.00067 0.00565 0.00000 0.00565 -2.85668 D69 -0.01127 -0.00019 -0.00058 0.00000 -0.00058 -0.01185 D70 -3.13894 -0.00014 0.00086 0.00000 0.00086 -3.13808 D71 3.10489 -0.00002 -0.00215 0.00000 -0.00215 3.10274 D72 -0.02278 0.00003 -0.00071 0.00000 -0.00071 -0.02349 D73 2.85946 0.00008 -0.00121 0.00000 -0.00121 2.85824 D74 -0.28193 0.00006 -0.00273 0.00000 -0.00273 -0.28466 D75 -0.29679 0.00003 -0.00271 0.00000 -0.00271 -0.29950 D76 2.84501 0.00001 -0.00423 0.00000 -0.00423 2.84078 D77 3.13288 -0.00004 -0.00340 0.00000 -0.00340 3.12948 D78 -0.02514 -0.00008 -0.00588 0.00000 -0.00588 -0.03102 D79 -0.00891 -0.00002 -0.00190 0.00000 -0.00190 -0.01081 D80 3.11625 -0.00006 -0.00438 0.00000 -0.00438 3.11187 D81 -3.13622 0.00004 0.00345 0.00000 0.00345 -3.13277 D82 -0.00528 0.00009 0.00511 0.00000 0.00511 -0.00017 D83 0.00557 0.00003 0.00197 0.00000 0.00196 0.00753 D84 3.13651 0.00008 0.00363 0.00000 0.00363 3.14014 D85 0.00668 -0.00001 0.00002 0.00000 0.00002 0.00670 D86 3.13915 -0.00002 -0.00052 0.00000 -0.00052 3.13863 D87 -3.11872 0.00004 0.00250 0.00000 0.00250 -3.11623 D88 0.01374 0.00003 0.00196 0.00000 0.00196 0.01570 D89 3.13684 0.00003 0.00219 0.00000 0.00219 3.13903 D90 -0.00104 0.00004 0.00184 0.00000 0.00184 0.00080 D91 0.00438 0.00004 0.00269 0.00000 0.00269 0.00707 D92 -3.13350 0.00004 0.00234 0.00000 0.00234 -3.13116 D93 -3.14013 -0.00003 -0.00212 0.00000 -0.00212 3.14093 D94 0.00649 -0.00005 -0.00313 0.00000 -0.00314 0.00335 D95 -0.00225 -0.00003 -0.00177 0.00000 -0.00177 -0.00403 D96 -3.13882 -0.00006 -0.00279 0.00000 -0.00279 3.14158 D97 -0.00007 -0.00000 -0.00014 0.00000 -0.00014 -0.00021 D98 -3.13099 -0.00005 -0.00179 0.00000 -0.00178 -3.13278 D99 3.13649 0.00002 0.00086 0.00000 0.00086 3.13735 D100 0.00557 -0.00002 -0.00078 0.00000 -0.00078 0.00479 D101 -3.13106 0.00005 0.00253 0.00000 0.00253 -3.12853 D102 0.01521 0.00000 -0.00240 0.00000 -0.00240 0.01281 D103 0.00500 -0.00015 -0.00278 0.00000 -0.00278 0.00223 D104 -3.13191 -0.00021 -0.00771 0.00000 -0.00771 -3.13962 D105 -0.00843 0.00004 -0.00323 0.00000 -0.00322 -0.01165 D106 3.13172 -0.00006 -0.00339 0.00000 -0.00339 3.12834 D107 3.13883 0.00026 0.00222 0.00000 0.00222 3.14105 D108 -0.00420 0.00015 0.00206 0.00000 0.00205 -0.00214 D109 3.13857 0.00007 0.00175 0.00000 0.00176 3.14033 D110 -0.00278 0.00005 0.00182 0.00000 0.00182 -0.00096 D111 -0.00773 0.00012 0.00672 0.00000 0.00672 -0.00101 D112 3.13411 0.00010 0.00679 0.00000 0.00679 3.14089 D113 3.14123 0.00005 0.00013 0.00000 0.00013 3.14135 D114 0.00184 -0.00004 -0.00133 0.00000 -0.00134 0.00050 D115 -0.00061 0.00006 0.00006 0.00000 0.00006 -0.00055 D116 -3.14000 -0.00002 -0.00140 0.00000 -0.00140 -3.14140 D117 0.00153 -0.00007 -0.00084 0.00000 -0.00084 0.00068 D118 -3.13906 -0.00009 -0.00057 0.00000 -0.00057 -3.13963 D119 3.14089 0.00002 0.00063 0.00000 0.00063 3.14152 D120 0.00031 -0.00001 0.00091 0.00000 0.00091 0.00121 D121 3.14111 -0.00015 -0.00040 0.00000 -0.00040 3.14071 D122 0.00094 -0.00004 -0.00024 0.00000 -0.00024 0.00069 D123 -0.00147 -0.00012 -0.00067 0.00000 -0.00067 -0.00214 D124 3.14154 -0.00002 -0.00051 0.00000 -0.00051 3.14103 Item Value Threshold Converged? Maximum Force 0.002752 0.000002 NO RMS Force 0.000516 0.000001 NO Maximum Displacement 0.268453 0.000006 NO RMS Displacement 0.064553 0.000004 NO Predicted change in Energy=-2.205078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970579 7.950691 6.688037 2 9 0 -2.012326 10.800661 2.790263 3 9 0 2.385287 9.378890 -0.046505 4 8 0 1.082461 8.428751 4.469741 5 7 0 1.117925 11.205852 5.093580 6 7 0 2.116711 10.936175 5.962272 7 7 0 2.718392 12.606019 4.560947 8 7 0 -0.486056 7.380259 6.493263 9 7 0 3.766277 4.222773 11.988697 10 6 0 3.050191 11.799879 5.602661 11 6 0 1.495130 12.198873 4.267128 12 6 0 -0.108143 10.439256 5.113802 13 6 0 -0.055269 9.197754 4.179204 14 6 0 -1.353776 8.343784 4.377975 15 6 0 -1.373079 7.125075 3.446018 16 6 0 -1.472725 7.887797 5.807097 17 6 0 -2.188284 7.255229 8.046087 18 6 0 -0.864741 7.023243 7.770174 19 6 0 2.982745 4.701479 11.274467 20 6 0 0.123894 6.434312 8.684029 21 6 0 -0.111890 6.369267 10.065963 22 6 0 0.819286 5.799548 10.918499 23 6 0 2.017741 5.287289 10.398674 24 6 0 2.269244 5.354249 9.020948 25 6 0 1.328217 5.923190 8.177307 26 6 0 0.065249 9.651889 2.728264 27 6 0 1.184298 9.302106 1.970186 28 6 0 1.294915 9.731364 0.656195 29 6 0 0.323645 10.509036 0.044122 30 6 0 -0.797965 10.863837 0.786746 31 6 0 -0.906296 10.433904 2.099676 32 1 0 4.000998 11.853841 6.116194 33 1 0 0.854061 12.592207 3.490683 34 1 0 0.910738 7.999997 5.330759 35 1 0 -2.213921 8.978743 4.149303 36 1 0 -2.740163 7.037746 8.949373 37 1 0 -1.023374 6.782610 10.485057 38 1 0 0.629145 5.756418 11.985510 39 1 0 3.195878 4.958156 8.619241 40 1 0 1.517535 5.968346 7.110738 41 1 0 1.962565 8.695094 2.415432 42 1 0 0.444050 10.826196 -0.985684 43 1 0 -1.590425 11.468832 0.360227 44 1 0 -0.938057 11.091256 4.837667 45 1 0 -0.250983 10.114427 6.145482 46 1 0 -0.492396 6.502334 3.619131 47 1 0 -2.267789 6.523724 3.625545 48 1 0 -1.377702 7.440654 2.399778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922724 0.000000 3 F 8.722334 5.422885 0.000000 4 O 4.645052 4.245504 4.795477 0.000000 5 N 5.463902 3.907418 5.600399 2.846528 0.000000 6 N 5.943094 5.208546 6.213105 3.095883 1.350898 7 N 7.652515 5.364172 5.635063 4.487110 2.192182 8 N 2.556597 5.266959 7.416718 2.766626 4.378016 9 N 9.347706 12.699293 13.165818 9.023736 10.164635 10 C 7.227998 5.876827 6.181938 4.064476 2.084630 11 C 6.621963 4.054426 5.229925 3.798047 1.345881 12 C 4.106667 3.025783 5.828408 2.423733 1.446140 13 C 4.043321 2.885921 4.883210 1.403640 2.498985 14 C 2.846921 2.998459 5.884561 2.439444 3.848744 15 C 3.707335 3.787952 5.603812 2.962643 5.056906 16 C 1.738844 4.228147 7.167446 2.934302 4.269668 17 C 1.714630 6.342297 9.535068 4.986499 5.937654 18 C 2.542782 6.354946 8.787048 4.081654 5.346900 19 C 8.187478 11.581557 12.263749 7.987987 9.164485 20 C 3.982356 7.639693 9.487184 4.759922 6.053678 21 C 4.699297 8.728385 10.842312 6.081582 7.044827 22 C 6.073492 9.954766 11.640247 6.969106 7.952797 23 C 6.763570 10.223826 11.223995 6.774642 7.998943 24 C 6.296010 9.317546 9.921185 5.619119 7.140799 25 C 4.980797 7.998074 8.982780 4.481548 6.120467 26 C 5.271634 2.374835 3.627182 2.358713 3.019544 27 C 6.430197 3.624444 2.348470 2.649697 3.658449 28 C 7.599233 4.078662 1.344223 4.035477 4.679298 29 C 7.844657 3.617057 2.352830 4.948686 5.158824 30 C 6.930505 2.343661 3.610051 4.798968 4.726143 31 C 5.610764 1.354520 4.068619 3.686869 3.695516 32 H 8.010273 6.952056 6.834820 4.791650 3.126938 33 H 6.811359 3.452014 5.018143 4.283116 2.135622 34 H 4.112087 4.779345 5.743745 0.977073 3.221287 35 H 2.841583 2.281888 6.238400 3.357276 4.117387 36 H 2.449531 7.254234 10.614943 6.050987 6.864772 37 H 4.424182 8.736853 11.369848 6.582427 7.295084 38 H 6.770235 10.815467 12.687621 7.989596 8.799656 39 H 7.121096 9.758956 9.761921 5.807746 7.468727 40 H 4.924586 7.380900 7.975646 3.635622 5.626729 41 H 6.568501 4.513721 2.589866 2.250713 3.766936 42 H 8.877737 4.504688 2.597144 5.993078 6.128271 43 H 7.370435 2.555295 4.509941 5.768407 5.459757 44 H 4.173507 2.330313 6.150767 3.362557 2.075014 45 H 3.517431 3.851070 6.769907 2.725377 2.042453 46 H 4.202060 4.633878 5.476543 2.629600 5.185578 47 H 3.450942 4.365220 6.579289 3.945373 5.961586 48 H 4.602886 3.441638 4.888879 3.363552 5.259415 6 7 8 9 10 6 N 0.000000 7 N 2.261440 0.000000 8 N 4.438567 6.427355 0.000000 9 N 9.171075 11.249370 7.632289 0.000000 10 C 1.321624 1.358351 5.729856 9.935128 0.000000 11 C 2.203244 1.322297 5.665669 11.331324 2.088314 12 C 2.432448 3.604138 3.376862 10.045893 3.473521 13 C 3.304381 4.410804 2.973842 10.017127 4.294317 14 C 4.612457 5.897684 2.481081 10.055882 5.730564 15 C 5.747577 6.929931 3.183965 10.383337 6.787504 16 C 4.711766 6.432727 1.304583 8.893352 5.983557 17 C 6.035282 8.053113 2.307482 7.758656 7.352944 18 C 5.241049 7.369217 1.378899 6.861843 6.545308 19 C 8.236556 10.374149 6.486012 1.163273 9.086320 20 C 5.625481 7.862645 2.462988 5.392466 6.844512 21 C 6.531736 8.787079 3.731794 4.831616 7.707877 22 C 7.254821 9.505425 4.877014 3.509459 8.321000 23 C 7.183409 9.387959 5.089377 2.592054 8.153621 24 C 6.366841 8.525345 4.252715 3.511250 7.337623 25 C 5.536977 7.724690 2.872393 4.833451 6.643001 26 C 4.039392 4.373188 4.431643 11.354670 4.667536 27 C 4.413199 4.470048 5.190549 11.525485 4.786992 28 C 5.502851 5.053417 6.539947 12.840475 5.641566 29 C 6.198551 5.525746 7.213618 13.929885 6.324372 30 C 5.940256 5.444682 6.693051 13.799265 6.235183 31 C 4.930568 4.890225 5.367025 12.577910 5.458074 32 H 2.101510 2.151660 6.347343 9.631956 1.081972 33 H 3.231946 2.149741 6.162450 12.277811 3.148208 34 H 3.236405 5.007561 1.920032 8.170046 4.369244 35 H 5.086528 6.136310 3.321870 10.947060 6.146701 36 H 6.907224 8.947613 3.351237 7.713321 8.210152 37 H 6.896942 9.110872 4.071893 5.635109 8.099674 38 H 8.082211 10.315335 5.834836 3.491944 9.117327 39 H 6.630293 8.671075 4.893158 3.495622 7.478647 40 H 5.133936 7.211254 2.527677 5.647862 6.215312 41 H 4.198366 4.524361 4.934900 10.719255 4.580507 42 H 7.147307 6.253441 8.286992 14.932413 7.151665 43 H 6.738656 6.124145 7.453200 14.711252 7.009138 44 H 3.258894 3.967455 4.088618 10.974700 4.122315 45 H 2.512928 4.187597 2.766204 9.219171 3.746085 46 H 5.653025 6.960686 3.005233 9.663453 6.674451 47 H 6.644836 7.920309 3.483107 10.566297 7.747755 48 H 6.092696 6.937552 4.189905 11.347363 6.990532 11 12 13 14 15 11 C 0.000000 12 C 2.526577 0.000000 13 C 3.379080 1.554863 0.000000 14 C 4.794816 2.546379 1.566810 0.000000 15 C 5.885938 3.919868 2.563237 1.534330 0.000000 16 C 5.455735 2.975347 2.524917 1.504814 2.483218 17 C 7.231022 4.802428 4.824515 3.916172 4.673557 18 C 6.680379 4.392937 4.275372 3.672873 4.355123 19 C 10.369508 8.968248 8.932456 8.923755 9.280713 20 C 7.390498 5.370283 5.287925 4.936769 5.491342 21 C 8.378144 6.410048 6.531269 6.147699 6.781262 22 C 9.254666 7.488759 7.598075 7.346685 7.899459 23 C 9.254132 7.680626 7.633539 7.547060 7.950757 24 C 8.369404 6.839229 6.604421 6.604604 6.890732 25 C 7.396049 5.642964 5.349919 5.242832 5.579124 26 C 3.301482 2.518095 1.525120 2.538960 2.994787 27 C 3.709962 3.584109 2.535187 3.627347 3.668476 28 C 4.378073 4.726515 3.810423 4.774158 4.657686 29 C 4.696989 5.088514 4.354531 5.126826 5.089495 30 C 4.376490 4.402220 3.851779 4.422275 4.623940 31 C 3.685079 3.118018 2.564518 3.124018 3.602621 32 H 3.133284 4.459919 5.221114 6.634419 7.640142 33 H 1.080994 2.862787 3.580957 4.869386 5.903531 34 H 4.370742 2.652391 1.921945 2.480728 3.087646 35 H 4.913265 2.738186 2.169940 1.093304 2.153534 36 H 8.154652 5.762760 5.884624 4.952322 5.671284 37 H 8.622146 6.561942 6.821578 6.312122 7.056036 38 H 10.091015 8.348230 8.558600 8.276535 8.877221 39 H 8.617506 7.297062 6.946803 7.081678 7.234165 40 H 6.848801 5.159420 4.636451 4.621161 4.808725 41 H 3.990456 3.822452 2.726759 3.869510 3.828001 42 H 5.530014 6.136642 5.438494 6.177652 6.053118 43 H 5.031648 5.084650 4.700966 5.095510 5.332689 44 H 2.733629 1.090922 2.190487 2.816512 4.225697 45 H 3.304850 1.091000 2.178266 2.734120 4.181200 46 H 6.068007 4.228599 2.787481 2.169967 1.092418 47 H 6.839481 4.712789 3.514573 2.171218 1.092868 48 H 5.863515 4.239024 2.828884 2.174737 1.092809 16 17 18 19 20 16 C 0.000000 17 C 2.434182 0.000000 18 C 2.229522 1.371755 0.000000 19 C 7.739249 6.609358 5.698579 0.000000 20 C 3.597019 2.535161 1.469479 4.229197 0.000000 21 C 4.721837 3.029231 2.503022 3.717360 1.403413 22 C 5.978338 4.406271 3.774298 2.452147 2.424737 23 C 6.326814 5.205583 4.269807 1.428783 2.800415 24 C 5.545271 4.943039 3.764550 2.452252 2.425402 25 C 4.162073 3.762622 2.486953 3.717854 1.402999 26 C 3.867377 6.253130 5.761555 10.298346 6.769592 27 C 4.876672 7.244348 6.559850 10.534222 7.377288 28 C 6.131098 8.536652 7.912441 11.869971 8.757166 29 C 6.581013 8.996027 8.558907 12.919721 9.554646 30 C 5.875035 8.225148 7.970124 12.738159 9.101515 31 C 4.533043 6.863474 6.617317 11.496179 7.772499 32 H 6.766587 7.948518 7.053066 8.876987 7.141219 33 H 5.736827 7.647934 7.230607 11.286371 8.088488 34 H 2.433184 4.187078 3.171296 7.106412 3.783505 35 H 2.118447 4.260996 4.330701 9.801443 5.701162 36 H 3.493263 1.080646 2.215385 6.604232 2.938939 37 H 4.827698 2.743895 2.730140 4.582932 2.163617 38 H 6.865379 5.069851 4.648183 2.675428 3.408020 39 H 6.187633 5.881687 4.634018 2.676104 3.408858 40 H 3.784895 4.032870 2.687546 4.592215 2.152813 41 H 4.894522 7.141921 6.281879 9.770989 6.912825 42 H 7.645267 10.062499 9.635374 13.938022 10.625182 43 H 6.519667 8.785462 8.671632 13.632006 9.877801 44 H 3.389368 5.154816 5.015346 9.881009 6.132647 45 H 2.562233 3.942137 3.545665 8.127945 4.486424 46 H 2.769070 4.800086 4.200135 8.597898 5.102707 47 H 2.692952 4.481362 4.404090 9.454876 5.596105 48 H 3.437847 5.707209 5.410962 10.260443 6.539061 21 22 23 24 25 21 C 0.000000 22 C 1.385094 0.000000 23 C 2.411784 1.403183 0.000000 24 C 2.791436 2.429273 1.402094 0.000000 25 C 2.416591 2.790776 2.411283 1.385985 0.000000 26 C 8.040448 9.082348 9.038648 7.932539 6.722377 27 C 8.707655 9.616311 9.372982 8.153277 7.068673 28 C 10.090913 11.000012 10.732575 9.490919 8.430327 29 C 10.851944 11.860734 11.719785 10.532834 9.390839 30 C 10.333234 11.441806 11.463649 10.371374 9.140625 31 C 8.978535 10.110713 10.193675 9.153740 7.891590 32 H 7.911831 8.357026 8.086566 7.326750 6.823823 33 H 9.104523 10.065479 10.121083 9.218167 8.164867 34 H 5.111477 6.006094 5.853888 4.739516 3.548274 35 H 6.799615 8.070293 8.401693 7.547758 6.173165 36 H 2.932824 4.252089 5.272781 5.285210 4.288361 37 H 1.085033 2.132997 3.389960 3.876231 3.405039 38 H 2.146946 1.084679 2.160169 3.411788 3.875426 39 H 3.876282 3.412142 2.159332 1.084854 2.148197 40 H 3.398400 3.874931 3.394786 2.142682 1.084182 41 H 8.260960 9.055021 8.680341 7.408652 6.425344 42 H 11.929468 12.927396 12.757728 11.550162 10.429843 43 H 11.063134 12.223935 12.328859 11.282431 10.018950 44 H 7.093293 8.250269 8.564320 7.791012 6.557293 45 H 5.423628 6.522679 6.821878 6.105665 4.918196 46 H 6.459422 7.449508 7.330711 6.174494 4.942368 47 H 6.793433 7.952460 8.109859 7.145817 5.831847 48 H 7.843503 8.949223 8.952561 7.841760 6.557785 26 27 28 29 30 26 C 0.000000 27 C 1.396173 0.000000 28 C 2.410781 1.386748 0.000000 29 C 2.829503 2.430458 1.386641 0.000000 30 C 2.446108 2.787274 2.383209 1.391181 0.000000 31 C 1.396628 2.380822 2.724432 2.396602 1.385771 32 H 5.640637 5.624459 6.452859 7.225060 7.239694 33 H 3.138307 3.639468 4.051308 4.061986 3.609394 34 H 3.196339 3.614385 4.999677 5.881198 5.636426 35 H 2.768952 4.049815 5.008010 5.062959 4.106738 36 H 7.307960 8.320924 9.608030 10.036946 9.221691 37 H 8.341805 9.150120 10.520273 11.167535 10.524469 38 H 10.059289 10.638930 12.024842 12.856029 12.390911 39 H 8.156934 8.193064 9.476670 10.611063 10.591309 40 H 5.906242 6.135982 7.474689 8.484120 8.325877 41 H 2.147820 1.082779 2.148145 3.405813 3.869960 42 H 3.913553 3.407050 2.149046 1.084246 2.164608 43 H 3.413230 3.871144 3.381062 2.164439 1.084404 44 H 2.743716 3.990976 4.931549 4.990886 4.059717 45 H 3.462849 4.489208 5.715664 6.141052 5.438461 46 H 3.320288 3.656371 4.732875 5.431416 5.209461 47 H 4.004198 4.730383 5.639047 5.951877 5.390338 48 H 2.660747 3.195840 3.928143 4.225951 3.828334 31 32 33 34 35 31 C 0.000000 32 H 6.498475 0.000000 33 H 3.113202 4.164337 0.000000 34 H 4.434571 5.001873 4.947472 0.000000 35 H 2.833434 7.124611 4.785751 3.480988 0.000000 36 H 7.862272 8.755851 8.577166 5.229663 5.204333 37 H 9.146599 8.369508 9.284258 5.638227 6.810447 38 H 11.043830 9.110260 10.905993 7.028418 8.937145 39 H 9.450734 7.379968 9.490255 5.028794 8.087731 40 H 7.136309 6.464964 7.577633 2.768416 5.635277 41 H 3.369500 5.275276 4.191949 3.176261 4.530982 42 H 3.390689 8.009034 4.829572 6.935608 6.070089 43 H 2.136537 8.033891 4.127619 6.557044 4.576722 44 H 2.815975 5.158530 2.697945 3.635528 2.562106 45 H 4.110967 4.594101 3.795849 2.546406 3.021198 46 H 4.235246 7.420549 6.238269 2.672349 3.062243 47 H 4.412647 8.597161 6.825732 3.897457 2.510845 48 H 3.044968 7.887863 5.719208 3.760382 2.475039 36 37 38 39 40 36 H 0.000000 37 H 2.317495 0.000000 38 H 4.712978 2.456674 0.000000 39 H 6.298433 4.961047 4.307796 0.000000 40 H 4.759432 4.301776 4.959593 2.472428 0.000000 41 H 8.219175 8.814322 10.099516 7.346632 5.447852 42 H 11.099412 12.250789 13.927987 11.587107 9.502796 43 H 9.732927 11.171142 13.141742 11.554606 9.245764 44 H 6.048525 7.103853 9.055843 8.306902 6.118904 45 H 4.850133 5.525351 7.339809 6.677384 4.609703 46 H 5.809527 6.892128 8.474110 6.402261 4.064023 47 H 5.369404 6.976281 8.880878 7.565689 5.175296 48 H 6.701928 8.119749 9.937321 8.109387 5.722170 41 42 43 44 45 41 H 0.000000 42 H 4.291280 0.000000 43 H 4.953911 2.522607 0.000000 44 H 4.474642 5.990984 4.540442 0.000000 45 H 4.563724 7.200224 6.090788 1.771058 0.000000 46 H 3.504843 6.385691 6.040880 4.768820 4.414515 47 H 4.906640 6.865040 5.964497 4.909152 4.828119 48 H 3.568088 5.122697 4.520093 4.411744 4.738023 46 47 48 46 H 0.000000 47 H 1.775533 0.000000 48 H 1.775115 1.770741 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297968 0.0722917 0.0654024 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.0014276521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000648 0.004755 -0.003757 Rot= 1.000000 -0.000043 -0.000052 -0.000212 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1400 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3224 432. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20982345 A.U. after 10 cycles NFock= 10 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 0.000302379 0.000188153 -0.000062552 2 9 0.000206527 0.000158169 0.000019372 3 9 0.000304766 -0.000107789 -0.000176717 4 8 0.000340799 0.000477930 0.000172774 5 7 0.000834765 0.000065870 0.000317822 6 7 -0.000054412 -0.000448261 0.000179931 7 7 0.000248416 0.000234928 -0.000144508 8 7 0.000383521 0.000238384 0.000002260 9 7 -0.000011167 0.000105355 -0.000109937 10 6 -0.000692931 0.000154676 -0.000384958 11 6 -0.000316900 -0.000110047 0.000279839 12 6 0.000016995 -0.000320888 -0.000334716 13 6 -0.000598045 0.000106297 -0.000147919 14 6 0.000427215 0.000169626 0.000140329 15 6 0.000024169 -0.000049914 0.000078952 16 6 -0.000852275 -0.000039014 -0.000071611 17 6 0.000005654 -0.000103796 -0.000162371 18 6 0.000217866 -0.000010324 0.000002423 19 6 0.000057804 -0.000215960 0.000246715 20 6 0.000152080 -0.000039824 -0.000045578 21 6 0.000018142 -0.000005296 -0.000250879 22 6 0.000253031 -0.000097342 -0.000078079 23 6 -0.000100009 0.000112357 -0.000049801 24 6 -0.000014533 -0.000019685 0.000199801 25 6 -0.000326056 0.000156340 0.000051327 26 6 -0.000085042 -0.000278456 -0.000136378 27 6 0.000086480 0.000050540 0.000094430 28 6 -0.000577192 0.000252482 0.000335122 29 6 0.000307670 -0.000140058 -0.000190715 30 6 -0.000029264 -0.000049750 0.000135022 31 6 -0.000195078 0.000189442 0.000050262 32 1 -0.000051018 -0.000025634 -0.000024377 33 1 0.000083210 0.000054439 -0.000079586 34 1 -0.000152781 -0.000680769 0.000192324 35 1 0.000047836 0.000046687 -0.000001610 36 1 -0.000046195 0.000025227 -0.000060323 37 1 -0.000017437 0.000000640 -0.000024422 38 1 0.000042492 -0.000015676 -0.000022733 39 1 -0.000037648 0.000014142 0.000050582 40 1 -0.000013606 0.000020881 -0.000026978 41 1 0.000003528 -0.000010469 -0.000031005 42 1 -0.000047794 0.000015261 0.000040014 43 1 -0.000000275 0.000004186 -0.000015457 44 1 -0.000022695 0.000176638 -0.000193841 45 1 -0.000079503 -0.000072328 0.000150912 46 1 0.000006866 -0.000048013 -0.000010678 47 1 -0.000038679 -0.000075905 0.000025284 48 1 -0.000011677 -0.000053453 0.000072234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852275 RMS 0.000215233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781492 RMS 0.000168298 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= -2.08D-04 DEPred=-2.21D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.1213D-01 5.6437D-01 Trust test= 9.44D-01 RLast= 1.88D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00313 0.00483 0.00694 0.00828 Eigenvalues --- 0.01084 0.01168 0.01286 0.01477 0.01624 Eigenvalues --- 0.01694 0.01707 0.01742 0.01792 0.01935 Eigenvalues --- 0.01998 0.02069 0.02077 0.02131 0.02139 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 0.02343 0.02466 Eigenvalues --- 0.02517 0.02521 0.02551 0.04186 0.04493 Eigenvalues --- 0.04908 0.05380 0.05460 0.05574 0.05617 Eigenvalues --- 0.05901 0.06723 0.07239 0.09587 0.12682 Eigenvalues --- 0.15644 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16034 0.16432 0.16575 Eigenvalues --- 0.17515 0.18701 0.20118 0.21888 0.22035 Eigenvalues --- 0.22337 0.22798 0.23154 0.23510 0.23703 Eigenvalues --- 0.23757 0.24230 0.24621 0.24845 0.24989 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25114 Eigenvalues --- 0.25904 0.26305 0.27279 0.29036 0.29472 Eigenvalues --- 0.30434 0.30743 0.33289 0.34239 0.34425 Eigenvalues --- 0.34495 0.34565 0.34620 0.34665 0.35334 Eigenvalues --- 0.35405 0.35415 0.35450 0.35478 0.35496 Eigenvalues --- 0.35586 0.35689 0.35812 0.35842 0.35952 Eigenvalues --- 0.36573 0.39096 0.41037 0.41620 0.42349 Eigenvalues --- 0.42851 0.42970 0.44689 0.45369 0.45764 Eigenvalues --- 0.46624 0.46646 0.46886 0.46907 0.47469 Eigenvalues --- 0.47704 0.48012 0.48108 0.49137 0.51947 Eigenvalues --- 0.52073 0.53632 0.54158 0.56548 0.59064 Eigenvalues --- 0.62323 0.63604 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.00704948D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.64626 -0.44680 -0.16390 -0.74304 Iteration 1 RMS(Cart)= 0.02859659 RMS(Int)= 0.00015853 Iteration 2 RMS(Cart)= 0.00026400 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28594 -0.00042 -0.00029 -0.00310 -0.00338 3.28256 R2 3.24018 0.00003 -0.00050 0.00030 -0.00021 3.23997 R3 2.55967 -0.00012 -0.00059 -0.00060 -0.00120 2.55848 R4 2.54021 0.00037 0.00107 0.00144 0.00251 2.54272 R5 2.65250 0.00034 0.00098 0.00127 0.00225 2.65475 R6 1.84640 0.00050 0.00046 0.00301 0.00347 1.84987 R7 2.55283 -0.00035 0.00055 -0.00174 -0.00119 2.55164 R8 2.54335 -0.00008 -0.00099 -0.00003 -0.00102 2.54233 R9 2.73281 -0.00000 0.00108 0.00062 0.00170 2.73451 R10 2.49751 0.00004 0.00011 0.00004 0.00015 2.49766 R11 2.56691 -0.00007 0.00015 -0.00011 0.00004 2.56695 R12 2.49878 -0.00018 0.00140 -0.00100 0.00040 2.49918 R13 2.46530 0.00014 0.00024 0.00103 0.00127 2.46657 R14 2.60574 -0.00021 0.00019 -0.00021 -0.00002 2.60572 R15 2.19827 -0.00012 0.00024 -0.00006 0.00018 2.19845 R16 2.04463 -0.00006 0.00025 -0.00051 -0.00026 2.04437 R17 2.04278 0.00003 -0.00007 -0.00006 -0.00013 2.04265 R18 2.93826 -0.00037 -0.00009 -0.00127 -0.00135 2.93691 R19 2.06154 0.00017 -0.00036 0.00052 0.00016 2.06170 R20 2.06169 0.00017 -0.00018 0.00015 -0.00003 2.06166 R21 2.96084 -0.00058 -0.00067 -0.00104 -0.00171 2.95913 R22 2.88206 -0.00009 0.00045 -0.00219 -0.00174 2.88031 R23 2.89946 0.00008 -0.00001 0.00027 0.00027 2.89973 R24 2.84369 -0.00048 -0.00012 -0.00023 -0.00035 2.84333 R25 2.06604 -0.00001 -0.00030 0.00008 -0.00022 2.06582 R26 2.06437 0.00003 0.00012 0.00001 0.00013 2.06450 R27 2.06522 0.00008 -0.00020 0.00039 0.00019 2.06541 R28 2.06511 -0.00008 0.00002 -0.00023 -0.00021 2.06490 R29 2.59224 0.00012 0.00010 -0.00012 -0.00002 2.59222 R30 2.04212 -0.00003 0.00013 -0.00023 -0.00010 2.04202 R31 2.77691 -0.00004 -0.00010 0.00014 0.00004 2.77695 R32 2.70001 0.00016 -0.00046 0.00052 0.00006 2.70006 R33 2.65207 -0.00018 0.00046 -0.00060 -0.00014 2.65193 R34 2.65128 -0.00031 0.00055 -0.00095 -0.00040 2.65089 R35 2.61745 0.00014 -0.00008 0.00056 0.00049 2.61794 R36 2.05041 0.00001 -0.00014 -0.00003 -0.00017 2.05025 R37 2.65163 -0.00027 0.00047 -0.00104 -0.00056 2.65107 R38 2.04975 -0.00003 -0.00002 -0.00020 -0.00022 2.04952 R39 2.64957 -0.00013 0.00039 -0.00050 -0.00011 2.64946 R40 2.61913 0.00018 -0.00013 0.00070 0.00057 2.61970 R41 2.05008 -0.00006 0.00003 -0.00032 -0.00029 2.04978 R42 2.04881 0.00002 -0.00001 0.00003 0.00002 2.04883 R43 2.63838 -0.00011 0.00028 -0.00064 -0.00036 2.63803 R44 2.63924 0.00008 0.00004 0.00027 0.00031 2.63955 R45 2.62057 -0.00011 -0.00004 -0.00057 -0.00061 2.61997 R46 2.04615 -0.00000 -0.00003 0.00017 0.00014 2.04629 R47 2.62037 -0.00017 -0.00004 -0.00053 -0.00057 2.61980 R48 2.62895 0.00012 -0.00007 0.00052 0.00045 2.62940 R49 2.04893 -0.00004 0.00004 -0.00018 -0.00014 2.04879 R50 2.61873 -0.00002 0.00011 0.00006 0.00017 2.61890 R51 2.04923 0.00001 -0.00005 0.00002 -0.00003 2.04920 A1 1.56437 -0.00016 0.00012 -0.00015 -0.00003 1.56435 A2 1.85496 0.00029 -0.00173 -0.00134 -0.00307 1.85189 A3 1.91234 0.00035 -0.00059 0.00346 0.00287 1.91522 A4 2.10833 0.00019 0.00137 0.00014 0.00150 2.10983 A5 2.26181 -0.00053 -0.00078 -0.00344 -0.00422 2.25759 A6 1.78931 -0.00053 0.00169 -0.00623 -0.00454 1.78477 A7 1.78610 -0.00039 0.00111 -0.00486 -0.00375 1.78235 A8 1.96069 -0.00009 -0.00071 0.00107 0.00036 1.96105 A9 2.00864 0.00052 -0.00193 0.00682 0.00489 2.01353 A10 2.12250 -0.00028 0.00095 -0.00371 -0.00277 2.11973 A11 2.15202 -0.00024 0.00098 -0.00310 -0.00212 2.14990 A12 1.92838 0.00005 -0.00028 0.00081 0.00052 1.92890 A13 2.14518 0.00009 -0.00033 0.00140 0.00105 2.14624 A14 2.20954 -0.00014 0.00064 -0.00223 -0.00161 2.20793 A15 1.96712 0.00030 -0.00079 0.00289 0.00210 1.96922 A16 1.90140 -0.00020 -0.00067 -0.00237 -0.00303 1.89837 A17 1.85673 -0.00001 0.00132 -0.00108 0.00025 1.85698 A18 1.92936 -0.00003 0.00046 0.00121 0.00167 1.93103 A19 1.91253 -0.00015 0.00028 -0.00185 -0.00157 1.91096 A20 1.89410 0.00008 -0.00059 0.00106 0.00048 1.89458 A21 1.91835 0.00014 -0.00053 -0.00157 -0.00211 1.91624 A22 1.92505 -0.00019 -0.00156 0.00218 0.00060 1.92565 A23 1.87131 -0.00000 0.00145 -0.00117 0.00028 1.87159 A24 1.90790 -0.00024 -0.00081 -0.00012 -0.00094 1.90696 A25 1.91428 -0.00009 0.00014 0.00125 0.00140 1.91568 A26 1.92674 0.00039 0.00136 -0.00058 0.00078 1.92752 A27 1.94581 0.00042 0.00021 0.00132 0.00153 1.94734 A28 1.92959 -0.00064 -0.00220 -0.00042 -0.00262 1.92697 A29 1.88488 0.00008 0.00106 -0.00043 0.00063 1.88551 A30 1.91258 0.00005 0.00026 -0.00128 -0.00104 1.91154 A31 1.90113 -0.00010 0.00016 0.00018 0.00033 1.90147 A32 1.88855 0.00019 0.00060 0.00064 0.00124 1.88979 A33 1.92452 0.00004 0.00066 0.00052 0.00117 1.92569 A34 1.92579 0.00001 -0.00074 0.00027 -0.00048 1.92531 A35 1.93072 0.00004 0.00021 -0.00028 -0.00008 1.93063 A36 1.89684 -0.00004 -0.00023 -0.00045 -0.00067 1.89617 A37 1.89626 -0.00003 0.00043 -0.00000 0.00041 1.89667 A38 1.88884 -0.00002 -0.00031 -0.00008 -0.00039 1.88845 A39 1.98133 0.00025 0.00036 0.00000 0.00034 1.98167 A40 2.13918 0.00053 0.00081 0.00299 0.00377 2.14295 A41 2.16231 -0.00078 -0.00101 -0.00301 -0.00406 2.15824 A42 1.92783 0.00014 -0.00020 0.00115 0.00094 1.92877 A43 2.10676 -0.00014 -0.00031 -0.00122 -0.00153 2.10523 A44 2.24828 0.00001 0.00053 0.00018 0.00071 2.24899 A45 1.99046 -0.00014 0.00045 -0.00211 -0.00166 1.98880 A46 2.08851 0.00001 -0.00019 0.00130 0.00111 2.08962 A47 2.20412 0.00013 -0.00025 0.00081 0.00057 2.20468 A48 2.11521 0.00003 -0.00029 -0.00033 -0.00063 2.11458 A49 2.09313 0.00004 -0.00011 0.00102 0.00090 2.09403 A50 2.07484 -0.00007 0.00041 -0.00068 -0.00028 2.07457 A51 2.10854 0.00006 -0.00024 0.00050 0.00026 2.10880 A52 2.09881 -0.00006 0.00050 -0.00049 0.00000 2.09881 A53 2.07568 -0.00000 -0.00024 -0.00002 -0.00026 2.07542 A54 2.09017 0.00005 -0.00044 0.00024 -0.00020 2.08997 A55 2.09901 0.00002 -0.00052 0.00017 -0.00035 2.09866 A56 2.09397 -0.00007 0.00096 -0.00041 0.00055 2.09452 A57 2.09377 0.00005 -0.00033 0.00035 0.00003 2.09380 A58 2.09525 0.00008 -0.00060 0.00033 -0.00027 2.09498 A59 2.09416 -0.00013 0.00093 -0.00068 0.00024 2.09440 A60 2.08970 0.00009 -0.00070 0.00044 -0.00026 2.08944 A61 2.09397 -0.00008 0.00093 -0.00046 0.00046 2.09443 A62 2.09951 -0.00001 -0.00023 0.00002 -0.00020 2.09931 A63 2.10891 0.00001 0.00005 0.00019 0.00024 2.10915 A64 2.08291 -0.00003 0.00053 0.00016 0.00068 2.08359 A65 2.09133 0.00002 -0.00058 -0.00035 -0.00092 2.09041 A66 2.10052 -0.00013 0.00065 -0.00140 -0.00076 2.09976 A67 2.14117 0.00008 -0.00021 0.00054 0.00032 2.14149 A68 2.04144 0.00005 -0.00040 0.00081 0.00040 2.04184 A69 2.09540 -0.00004 0.00004 -0.00066 -0.00062 2.09477 A70 2.08665 0.00005 0.00042 0.00056 0.00097 2.08762 A71 2.10114 -0.00001 -0.00044 0.00011 -0.00035 2.10079 A72 2.07016 -0.00009 -0.00041 -0.00076 -0.00117 2.06899 A73 2.07657 -0.00004 0.00010 -0.00016 -0.00006 2.07651 A74 2.13646 0.00013 0.00031 0.00092 0.00123 2.13769 A75 2.06250 -0.00008 -0.00029 -0.00056 -0.00085 2.06165 A76 2.10077 0.00009 0.00061 0.00101 0.00162 2.10239 A77 2.11991 -0.00001 -0.00032 -0.00045 -0.00077 2.11915 A78 2.08249 0.00003 0.00005 0.00025 0.00030 2.08279 A79 2.11941 -0.00003 -0.00037 -0.00043 -0.00079 2.11861 A80 2.08129 -0.00000 0.00031 0.00018 0.00049 2.08178 A81 2.08307 0.00004 -0.00034 0.00006 -0.00029 2.08279 A82 2.05202 0.00006 0.00005 0.00069 0.00073 2.05276 A83 2.14809 -0.00009 0.00029 -0.00075 -0.00045 2.14763 A84 3.13998 0.00013 0.00103 0.00427 0.00530 3.14529 A85 3.14411 -0.00014 -0.00148 -0.00172 -0.00320 3.14092 D1 0.00348 -0.00014 -0.00060 -0.00371 -0.00431 -0.00084 D2 3.11684 -0.00003 0.00185 -0.00451 -0.00268 3.11417 D3 0.00478 0.00013 0.00039 0.00470 0.00508 0.00986 D4 -3.11234 0.00003 -0.00044 0.00031 -0.00012 -3.11246 D5 1.25444 0.00020 0.00951 0.02127 0.03078 1.28522 D6 -0.85045 0.00053 0.01188 0.02103 0.03292 -0.81753 D7 -2.94900 0.00017 0.01025 0.02121 0.03145 -2.91755 D8 0.00249 0.00003 -0.00010 0.00074 0.00062 0.00312 D9 3.10767 0.00005 -0.00017 0.00479 0.00466 3.11232 D10 -0.00387 -0.00001 0.00050 -0.00119 -0.00069 -0.00456 D11 -3.13219 -0.00002 0.00110 0.00066 0.00175 -3.13044 D12 -3.10486 -0.00005 0.00046 -0.00583 -0.00535 -3.11021 D13 0.05000 -0.00006 0.00106 -0.00398 -0.00291 0.04709 D14 -1.57626 0.00007 0.00164 0.01009 0.01173 -1.56453 D15 2.55876 0.00005 0.00208 0.00828 0.01036 2.56912 D16 0.52007 0.00005 0.00239 0.00880 0.01119 0.53126 D17 1.52079 0.00011 0.00162 0.01523 0.01685 1.53764 D18 -0.62737 0.00009 0.00206 0.01342 0.01548 -0.61189 D19 -2.66606 0.00010 0.00236 0.01394 0.01631 -2.64975 D20 -0.00040 -0.00005 -0.00032 -0.00007 -0.00038 -0.00078 D21 3.13272 0.00001 -0.00007 0.00049 0.00042 3.13315 D22 -0.00182 0.00004 0.00061 -0.00060 -0.00000 -0.00182 D23 -3.13478 -0.00001 0.00035 -0.00118 -0.00082 -3.13560 D24 0.00333 -0.00002 -0.00063 0.00104 0.00040 0.00373 D25 3.13105 -0.00000 -0.00125 -0.00087 -0.00212 3.12893 D26 -0.01077 0.00012 0.00064 0.00163 0.00227 -0.00850 D27 -3.12371 -0.00002 -0.00182 0.00232 0.00047 -3.12324 D28 0.01475 -0.00002 -0.00034 0.00211 0.00176 0.01652 D29 -3.14109 -0.00002 0.00018 0.00252 0.00270 -3.13840 D30 0.92011 0.00016 0.01156 -0.01742 -0.00586 0.91425 D31 3.03532 -0.00015 0.00875 -0.01580 -0.00704 3.02829 D32 -1.13311 0.00013 0.01002 -0.01581 -0.00579 -1.13890 D33 3.05260 0.00009 0.01048 -0.01756 -0.00708 3.04552 D34 -1.11537 -0.00022 0.00767 -0.01593 -0.00826 -1.12363 D35 0.99938 0.00006 0.00894 -0.01594 -0.00701 0.99237 D36 -1.14379 0.00008 0.01022 -0.01666 -0.00645 -1.15024 D37 0.97142 -0.00023 0.00741 -0.01503 -0.00762 0.96380 D38 3.08618 0.00005 0.00867 -0.01505 -0.00637 3.07980 D39 -1.06045 0.00008 -0.00236 0.00564 0.00329 -1.05717 D40 1.07170 -0.00002 -0.00347 0.00463 0.00117 1.07287 D41 3.13480 -0.00010 -0.00335 0.00491 0.00156 3.13636 D42 3.11159 0.00018 -0.00017 0.00630 0.00612 3.11771 D43 -1.03944 0.00009 -0.00128 0.00528 0.00400 -1.03544 D44 1.02367 0.00000 -0.00117 0.00556 0.00439 1.02806 D45 1.00442 0.00020 -0.00069 0.00519 0.00450 1.00891 D46 3.13656 0.00010 -0.00180 0.00417 0.00238 3.13895 D47 -1.08351 0.00002 -0.00168 0.00445 0.00277 -1.08074 D48 -0.02003 0.00006 0.00431 0.01404 0.01835 -0.00169 D49 3.13304 0.00016 0.00380 0.01858 0.02238 -3.12777 D50 2.06232 0.00017 0.00459 0.01216 0.01676 2.07908 D51 -1.06779 0.00028 0.00409 0.01670 0.02079 -1.04700 D52 -2.11751 0.00006 0.00454 0.01245 0.01700 -2.10051 D53 1.03556 0.00017 0.00404 0.01699 0.02103 1.05659 D54 1.01008 -0.00026 0.00009 -0.00093 -0.00084 1.00924 D55 3.10565 -0.00028 -0.00023 -0.00098 -0.00122 3.10443 D56 -1.08795 -0.00027 -0.00098 -0.00109 -0.00206 -1.09001 D57 -1.13185 0.00024 0.00258 -0.00041 0.00219 -1.12967 D58 0.96372 0.00021 0.00226 -0.00046 0.00180 0.96552 D59 3.05331 0.00022 0.00152 -0.00056 0.00096 3.05427 D60 3.08835 0.00004 0.00163 -0.00054 0.00109 3.08944 D61 -1.09926 0.00001 0.00131 -0.00059 0.00071 -1.09855 D62 0.99033 0.00002 0.00056 -0.00070 -0.00014 0.99019 D63 2.37696 -0.00009 0.00493 0.00654 0.01147 2.38843 D64 -0.79582 0.00005 0.00764 0.00573 0.01337 -0.78245 D65 -1.75470 0.00004 0.00387 0.00706 0.01093 -1.74377 D66 1.35571 0.00018 0.00658 0.00625 0.01283 1.36854 D67 0.31609 0.00006 0.00455 0.00692 0.01147 0.32756 D68 -2.85668 0.00020 0.00726 0.00611 0.01336 -2.84332 D69 -0.01185 -0.00009 -0.00011 -0.00485 -0.00497 -0.01682 D70 -3.13808 -0.00009 -0.00068 -0.00530 -0.00598 3.13913 D71 3.10274 0.00001 0.00077 -0.00003 0.00074 3.10348 D72 -0.02349 0.00001 0.00021 -0.00048 -0.00027 -0.02375 D73 2.85824 0.00003 0.00020 0.00137 0.00157 2.85982 D74 -0.28466 0.00004 0.00061 0.00253 0.00314 -0.28152 D75 -0.29950 0.00003 0.00080 0.00181 0.00261 -0.29688 D76 2.84078 0.00004 0.00121 0.00297 0.00418 2.84496 D77 3.12948 0.00001 0.00055 0.00209 0.00263 3.13211 D78 -0.03102 0.00001 0.00119 0.00151 0.00270 -0.02832 D79 -0.01081 0.00001 0.00014 0.00094 0.00108 -0.00973 D80 3.11187 0.00000 0.00078 0.00037 0.00115 3.11302 D81 -3.13277 -0.00001 -0.00061 -0.00186 -0.00247 -3.13525 D82 -0.00017 -0.00000 -0.00084 -0.00159 -0.00244 -0.00261 D83 0.00753 -0.00000 -0.00022 -0.00073 -0.00094 0.00659 D84 3.14014 0.00001 -0.00045 -0.00046 -0.00091 3.13923 D85 0.00670 -0.00000 0.00010 -0.00039 -0.00029 0.00641 D86 3.13863 -0.00001 0.00028 -0.00075 -0.00047 3.13816 D87 -3.11623 -0.00000 -0.00054 0.00018 -0.00036 -3.11659 D88 0.01570 -0.00000 -0.00036 -0.00018 -0.00054 0.01516 D89 3.13903 -0.00000 -0.00025 -0.00114 -0.00139 3.13765 D90 0.00080 0.00000 -0.00028 -0.00037 -0.00064 0.00016 D91 0.00707 -0.00000 -0.00042 -0.00078 -0.00120 0.00587 D92 -3.13116 0.00000 -0.00044 -0.00002 -0.00046 -3.13162 D93 3.14093 0.00001 0.00018 0.00134 0.00152 -3.14073 D94 0.00335 0.00000 0.00048 0.00077 0.00125 0.00460 D95 -0.00403 -0.00000 0.00020 0.00058 0.00078 -0.00325 D96 3.14158 -0.00001 0.00051 -0.00000 0.00051 -3.14110 D97 -0.00021 0.00000 0.00004 -0.00002 0.00002 -0.00019 D98 -3.13278 -0.00001 0.00028 -0.00029 -0.00002 -3.13280 D99 3.13735 0.00001 -0.00027 0.00056 0.00030 3.13765 D100 0.00479 -0.00000 -0.00003 0.00029 0.00025 0.00504 D101 -3.12853 0.00002 -0.00042 0.00175 0.00132 -3.12720 D102 0.01281 0.00006 0.00085 0.00277 0.00362 0.01643 D103 0.00223 -0.00008 0.00006 -0.00253 -0.00248 -0.00026 D104 -3.13962 -0.00005 0.00133 -0.00152 -0.00019 -3.13981 D105 -0.01165 0.00009 0.00069 0.00132 0.00199 -0.00966 D106 3.12834 -0.00002 0.00042 -0.00103 -0.00062 3.12772 D107 3.14105 0.00019 0.00017 0.00573 0.00591 -3.13623 D108 -0.00214 0.00008 -0.00009 0.00338 0.00330 0.00115 D109 3.14033 0.00003 -0.00020 0.00072 0.00052 3.14085 D110 -0.00096 0.00002 0.00001 0.00000 0.00001 -0.00095 D111 -0.00101 -0.00001 -0.00150 -0.00030 -0.00179 -0.00280 D112 3.14089 -0.00001 -0.00129 -0.00102 -0.00230 3.13859 D113 3.14135 0.00003 0.00017 0.00113 0.00130 -3.14054 D114 0.00050 -0.00001 0.00033 -0.00037 -0.00004 0.00047 D115 -0.00055 0.00004 -0.00004 0.00185 0.00181 0.00126 D116 -3.14140 -0.00001 0.00013 0.00034 0.00048 -3.14092 D117 0.00068 -0.00004 0.00000 -0.00105 -0.00105 -0.00036 D118 -3.13963 -0.00007 -0.00008 -0.00225 -0.00233 3.14123 D119 3.14152 0.00001 -0.00017 0.00047 0.00030 -3.14136 D120 0.00121 -0.00002 -0.00026 -0.00073 -0.00098 0.00024 D121 3.14071 -0.00013 -0.00020 -0.00391 -0.00411 3.13660 D122 0.00069 -0.00002 0.00006 -0.00160 -0.00154 -0.00085 D123 -0.00214 -0.00010 -0.00012 -0.00274 -0.00286 -0.00500 D124 3.14103 0.00001 0.00014 -0.00044 -0.00029 3.14074 Item Value Threshold Converged? Maximum Force 0.000781 0.000002 NO RMS Force 0.000168 0.000001 NO Maximum Displacement 0.126848 0.000006 NO RMS Displacement 0.028629 0.000004 NO Predicted change in Energy=-4.175510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982442 7.932523 6.677414 2 9 0 -1.983959 10.849834 2.806942 3 9 0 2.367587 9.341113 -0.056143 4 8 0 1.071910 8.411456 4.464029 5 7 0 1.122184 11.180552 5.110530 6 7 0 2.118780 10.890140 5.974061 7 7 0 2.724575 12.587825 4.602467 8 7 0 -0.493902 7.383363 6.483057 9 7 0 3.797892 4.289898 11.984741 10 6 0 3.052032 11.759867 5.628348 11 6 0 1.500302 12.187565 4.302512 12 6 0 -0.110344 10.422424 5.116565 13 6 0 -0.063032 9.187154 4.174628 14 6 0 -1.365302 8.339491 4.368577 15 6 0 -1.389377 7.120865 3.436391 16 6 0 -1.485878 7.882356 5.796998 17 6 0 -2.195503 7.237524 8.032877 18 6 0 -0.868928 7.020524 7.759396 19 6 0 3.003502 4.754122 11.272798 20 6 0 0.125287 6.443133 8.674591 21 6 0 -0.113574 6.373061 10.055677 22 6 0 0.823825 5.817156 10.910926 23 6 0 2.031341 5.324029 10.394383 24 6 0 2.285780 5.395052 9.017458 25 6 0 1.338371 5.950241 8.171304 26 6 0 0.061753 9.647480 2.726973 27 6 0 1.170446 9.278066 1.963361 28 6 0 1.286302 9.714251 0.652445 29 6 0 0.331721 10.517610 0.048020 30 6 0 -0.778594 10.893961 0.797423 31 6 0 -0.892621 10.458078 2.108000 32 1 0 4.003135 11.801376 6.142203 33 1 0 0.859422 12.598288 3.535063 34 1 0 0.881767 7.957064 5.309979 35 1 0 -2.222223 8.978491 4.139615 36 1 0 -2.747155 7.014080 8.934783 37 1 0 -1.032636 6.771555 10.472367 38 1 0 0.630810 5.770705 11.977162 39 1 0 3.219215 5.013361 8.617983 40 1 0 1.530721 5.998169 7.105385 41 1 0 1.935645 8.648877 2.400580 42 1 0 0.455222 10.839363 -0.979914 43 1 0 -1.557030 11.521412 0.377609 44 1 0 -0.931615 11.085402 4.840405 45 1 0 -0.262793 10.090616 6.144626 46 1 0 -0.512539 6.492731 3.609975 47 1 0 -2.287501 6.524184 3.615071 48 1 0 -1.391938 7.436624 2.390312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948558 0.000000 3 F 8.714800 5.423048 0.000000 4 O 4.643945 4.246170 4.793224 0.000000 5 N 5.463769 3.881239 5.623974 2.844008 0.000000 6 N 5.938406 5.183120 6.230952 3.085451 1.350270 7 N 7.651620 5.330554 5.689572 4.493609 2.192305 8 N 2.555814 5.267876 7.401490 2.754128 4.349047 9 N 9.349297 12.676535 13.135579 8.998851 10.094320 10 C 7.222464 5.843774 6.215487 4.060588 2.080398 11 C 6.621219 4.020737 5.277533 3.803761 1.345341 12 C 4.109112 3.004575 5.836633 2.422296 1.447038 13 C 4.044873 2.885313 4.881704 1.404832 2.500856 14 C 2.848069 3.020474 5.875019 2.440142 3.848338 15 C 3.701470 3.828178 5.589461 2.963039 5.058827 16 C 1.737053 4.241987 7.157963 2.932411 4.260437 17 C 1.714519 6.356409 9.522559 4.979035 5.924072 18 C 2.543495 6.358750 8.771705 4.069520 5.318538 19 C 8.188486 11.563009 12.238863 7.966585 9.100104 20 C 3.983086 7.635263 9.468470 4.743335 6.011612 21 C 4.698402 8.722614 10.826560 6.068522 7.006678 22 C 6.073308 9.944146 11.622309 6.953734 7.905670 23 C 6.764474 10.209133 11.201050 6.754392 7.940058 24 C 6.298312 9.303539 9.894864 5.595167 7.077433 25 C 4.983029 7.988759 8.958136 4.457855 6.063928 26 C 5.273916 2.374234 3.627185 2.359139 3.025916 27 C 6.424895 3.623859 2.348514 2.648408 3.677834 28 C 7.595853 4.077500 1.345552 4.033783 4.695902 29 C 7.849537 3.617236 2.353667 4.948222 5.166559 30 C 6.942720 2.343720 3.610868 4.799083 4.722074 31 C 5.623640 1.353887 4.069409 3.687671 3.687356 32 H 8.003297 6.919154 6.866397 4.785384 3.122443 33 H 6.812023 3.416441 5.077452 4.293913 2.135677 34 H 4.099097 4.779717 5.737466 0.978907 3.238589 35 H 2.848230 2.309699 6.229144 3.358286 4.120292 36 H 2.448389 7.269519 10.602472 6.043638 6.852457 37 H 4.421680 8.734764 11.358418 6.574079 7.268548 38 H 6.768779 10.804050 12.671411 7.975921 8.755486 39 H 7.123754 9.741952 9.731144 5.780424 7.398243 40 H 4.928846 7.373482 7.947522 3.607108 5.568074 41 H 6.556833 4.513606 2.588678 2.249495 3.796699 42 H 8.882676 4.504442 2.599086 5.992625 6.136348 43 H 7.389146 2.556354 4.510484 5.769053 5.449304 44 H 4.185826 2.301715 6.156580 3.362404 2.073671 45 H 3.512509 3.831313 6.777183 2.724962 2.043398 46 H 4.193162 4.668435 5.463408 2.630854 5.186487 47 H 3.441556 4.410948 6.563745 3.945652 5.961888 48 H 4.599442 3.489136 4.873012 3.364692 5.266630 6 7 8 9 10 6 N 0.000000 7 N 2.265037 0.000000 8 N 4.402575 6.401690 0.000000 9 N 9.083550 11.158206 7.632663 0.000000 10 C 1.321705 1.358371 5.697189 9.836690 0.000000 11 C 2.204518 1.322507 5.640211 11.254718 2.085337 12 C 2.433732 3.604168 3.354148 10.002701 3.471498 13 C 3.301275 4.417958 2.961108 9.994384 4.293690 14 C 4.606757 5.901706 2.478819 10.053045 5.727026 15 C 5.740589 6.940604 3.186371 10.392133 6.786098 16 C 4.698050 6.426216 1.305253 8.894500 5.971278 17 C 6.016092 8.037450 2.306221 7.760574 7.332801 18 C 5.204589 7.339911 1.378889 6.862148 6.509736 19 C 8.155369 10.292619 6.487400 1.163367 8.996812 20 C 5.571602 7.816376 2.463787 5.392730 6.790663 21 C 6.484365 8.741617 3.732153 4.833262 7.657675 22 C 7.196159 9.447299 4.878056 3.511505 8.257503 23 C 7.108338 9.316093 5.090793 2.592175 8.073222 24 C 6.283800 8.451075 4.254786 3.508933 7.251489 25 C 5.462555 7.662615 2.874237 4.832006 6.569248 26 C 4.039696 4.387907 4.420763 11.329990 4.671394 27 C 4.425363 4.509402 5.175675 11.498406 4.809557 28 C 5.513196 5.092026 6.526730 12.812206 5.662327 29 C 6.200832 5.545676 7.205197 13.902663 6.331141 30 C 5.932316 5.442401 6.688183 13.773669 6.225859 31 C 4.919517 4.882857 5.362274 12.553779 5.444979 32 H 2.099862 2.150349 6.313348 9.518386 1.081835 33 H 3.233027 2.149013 6.141466 12.209054 3.145207 34 H 3.251791 5.033931 1.896763 8.155019 4.390071 35 H 5.085656 6.141036 3.320128 10.943980 6.145742 36 H 6.889632 8.931708 3.350295 7.717580 8.190578 37 H 6.865050 9.077519 4.071748 5.637367 8.064260 38 H 8.028691 10.258806 5.835309 3.496177 9.057584 39 H 6.537416 8.587289 4.895105 3.491894 7.381139 40 H 5.055402 7.149367 2.530840 5.645030 6.139479 41 H 4.222152 4.581051 4.916386 10.692277 4.619855 42 H 7.150369 6.274557 8.278932 14.904738 7.159601 43 H 6.725352 6.108912 7.451858 14.686575 6.990749 44 H 3.260094 3.960002 4.073695 10.935659 4.116455 45 H 2.517980 4.187920 2.738096 9.178477 3.747133 46 H 5.643575 6.972382 3.008018 9.673106 6.672534 47 H 6.636393 7.928656 3.490062 10.586568 7.744435 48 H 6.090580 6.955155 4.190450 11.352942 6.994582 11 12 13 14 15 11 C 0.000000 12 C 2.524398 0.000000 13 C 3.385680 1.554147 0.000000 14 C 4.798304 2.544211 1.565904 0.000000 15 C 5.896766 3.919081 2.563930 1.534471 0.000000 16 C 5.448448 2.967664 2.521721 1.504626 2.482267 17 C 7.216475 4.795451 4.820226 3.915439 4.668098 18 C 6.652940 4.374120 4.265479 3.672017 4.355377 19 C 10.300512 8.928879 8.912879 8.922420 9.290217 20 C 7.348757 5.343204 5.273973 4.935563 5.494749 21 C 8.337383 6.386875 6.519848 6.146281 6.782465 22 C 9.203850 7.460280 7.584267 7.345528 7.903581 23 C 9.192443 7.644331 7.615476 7.545894 7.958868 24 C 8.305776 6.799474 6.584069 6.603955 6.901704 25 C 7.341524 5.606302 5.330568 5.242051 5.588414 26 C 3.317194 2.517996 1.524197 2.538146 2.998805 27 C 3.747749 3.590637 2.533661 3.618840 3.657325 28 C 4.414302 4.730802 3.808451 4.767662 4.651372 29 C 4.717524 5.088677 4.353715 5.127504 5.097167 30 C 4.376349 4.395895 3.851069 4.429750 4.644724 31 C 3.678735 3.108809 2.564063 3.134014 3.626069 32 H 3.130139 4.458044 5.219120 6.629518 7.635953 33 H 1.080925 2.859367 3.591072 4.876627 5.921908 34 H 4.392575 2.664525 1.922183 2.466131 3.060662 35 H 4.917508 2.738504 2.169533 1.093187 2.153818 36 H 8.140256 5.757461 5.880973 4.951411 5.664564 37 H 8.591626 6.547066 6.814452 6.310732 7.053668 38 H 10.041531 8.321994 8.545940 8.274883 8.879688 39 H 8.546762 7.252851 6.923662 7.080846 7.247730 40 H 6.794530 5.120794 4.615085 4.621564 4.821715 41 H 4.040938 3.835116 2.726114 3.855513 3.803090 42 H 5.551025 6.136837 5.437618 6.178189 6.060818 43 H 5.019553 5.075272 4.700866 5.107759 5.361815 44 H 2.723658 1.091005 2.191128 2.819704 4.230645 45 H 3.301376 1.090984 2.176474 2.726961 4.174105 46 H 6.079660 4.227772 2.789410 2.170991 1.092487 47 H 6.847913 4.710708 3.514652 2.171074 1.092969 48 H 5.881581 4.241455 2.830924 2.174721 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.432803 0.000000 18 C 2.230333 1.371744 0.000000 19 C 7.741108 6.610145 5.698797 0.000000 20 C 3.598299 2.535531 1.469499 4.229368 0.000000 21 C 4.722026 3.028769 2.502534 3.717325 1.403340 22 C 5.979300 4.406467 3.774341 2.451934 2.425076 23 C 6.328649 5.206186 4.269990 1.428812 2.800557 24 C 5.548283 4.944290 3.765244 2.452034 2.425647 25 C 4.164946 3.763579 2.487437 3.717879 1.402788 26 C 3.864697 6.249457 5.752595 10.277644 6.756185 27 C 4.868351 7.234118 6.545958 10.511507 7.360015 28 C 6.124316 8.528066 7.899995 11.846668 8.740881 29 C 6.580196 8.994653 8.551987 12.897746 9.542626 30 C 5.879267 8.229761 7.967480 12.717521 9.092670 31 C 4.538172 6.868307 6.614802 11.476428 7.763765 32 H 6.753306 7.926318 7.014903 8.774170 7.082476 33 H 5.732085 7.635489 7.207193 11.224997 8.052307 34 H 2.418369 4.171511 3.153043 7.093363 3.766280 35 H 2.119113 4.264877 4.332188 9.799785 5.701303 36 H 3.491477 1.080593 2.215697 6.606343 2.940170 37 H 4.826839 2.742352 2.729285 4.582699 2.163479 38 H 6.865410 5.069220 4.647668 2.675675 3.408033 39 H 6.190879 5.882892 4.634522 2.676150 3.408789 40 H 3.789710 4.034971 2.689099 4.591739 2.153055 41 H 4.881601 7.126084 6.263711 9.748112 6.892454 42 H 7.644495 10.061312 9.628730 13.915920 10.613443 43 H 6.528214 8.795594 8.673076 13.612487 9.872134 44 H 3.388478 5.157078 5.004765 9.846112 6.112993 45 H 2.548175 3.929503 3.521413 8.089808 4.455947 46 H 2.767944 4.790527 4.198007 8.608377 5.104862 47 H 2.692218 4.475972 4.408415 9.474630 5.605966 48 H 3.437007 5.702973 5.410521 10.267145 6.540731 21 22 23 24 25 21 C 0.000000 22 C 1.385352 0.000000 23 C 2.411607 1.402884 0.000000 24 C 2.791290 2.429136 1.402036 0.000000 25 C 2.416150 2.790698 2.411312 1.386288 0.000000 26 C 8.028852 9.068033 9.020015 7.911994 6.703736 27 C 8.693293 9.599842 9.351881 8.129088 7.045650 28 C 10.076903 10.983517 10.711418 9.467200 8.408551 29 C 10.841069 11.846483 11.700821 10.512363 9.373471 30 C 10.324537 11.429114 11.446463 10.353617 9.126666 31 C 8.969941 10.098309 10.177040 9.136579 7.877917 32 H 7.856792 8.286110 7.995313 7.228928 6.741958 33 H 9.067446 10.019400 10.066703 9.163939 8.119154 34 H 5.101119 5.996096 5.839996 4.720229 3.524629 35 H 6.799592 8.069889 8.400596 7.546952 6.172734 36 H 2.933096 4.253195 5.274535 5.287581 4.290242 37 H 1.084943 2.132994 3.389597 3.876004 3.404573 38 H 2.146869 1.084561 2.160138 3.411728 3.875233 39 H 3.875982 3.411974 2.159435 1.084698 2.148218 40 H 3.398304 3.874868 3.394494 2.142402 1.084195 41 H 8.244947 9.037741 8.658213 7.381941 6.398487 42 H 11.918710 12.913191 12.738826 11.529914 10.412889 43 H 11.056857 12.213016 12.313396 11.267053 10.008146 44 H 7.076327 8.227224 8.533416 7.757544 6.528216 45 H 5.398037 6.493136 6.785561 6.066030 4.879944 46 H 6.459145 7.452929 7.339303 6.186789 4.952362 47 H 6.799279 7.963023 8.127228 7.167679 5.851121 48 H 7.843673 8.951712 8.958072 7.849376 6.563825 26 27 28 29 30 26 C 0.000000 27 C 1.395984 0.000000 28 C 2.409905 1.386427 0.000000 29 C 2.829629 2.430732 1.386340 0.000000 30 C 2.446030 2.787344 2.382546 1.391418 0.000000 31 C 1.396792 2.381091 2.723898 2.397097 1.385861 32 H 5.642478 5.643930 6.471067 7.229550 7.228762 33 H 3.161733 3.686579 4.099925 4.094772 3.616974 34 H 3.194033 3.609465 4.994394 5.877683 5.634299 35 H 2.767607 4.041785 5.001143 5.062871 4.113798 36 H 7.304907 8.311074 9.599834 10.036372 9.227423 37 H 8.334252 9.139986 10.510366 11.160708 10.519663 38 H 10.045855 10.623983 12.009598 12.842391 12.378237 39 H 8.133180 8.165118 9.449037 10.586720 10.570009 40 H 5.886071 6.109660 7.450466 8.465775 8.312166 41 H 2.148305 1.082853 2.147707 3.405771 3.870092 42 H 3.913619 3.407647 2.149690 1.084171 2.164303 43 H 3.413443 3.871219 3.380222 2.164169 1.084390 44 H 2.742444 3.995311 4.933378 4.988523 4.050404 45 H 3.461511 4.494151 5.718863 6.140389 5.431758 46 H 3.325950 3.647172 4.728742 5.440584 5.229920 47 H 4.007829 4.719047 5.632561 5.960841 5.413954 48 H 2.667291 3.184181 3.921828 4.236721 3.855731 31 32 33 34 35 31 C 0.000000 32 H 6.484418 0.000000 33 H 3.112341 4.161151 0.000000 34 H 4.433531 5.021382 4.969084 0.000000 35 H 2.843321 7.122789 4.792176 3.470997 0.000000 36 H 7.867997 8.734021 8.564330 5.215122 5.208465 37 H 9.141810 8.331171 9.255100 5.632106 6.810979 38 H 11.031440 9.043690 10.859889 7.021003 8.936265 39 H 9.430377 7.267817 9.430579 5.007189 8.086240 40 H 7.123008 6.381048 7.533885 2.735305 5.635841 41 H 3.370149 5.311544 4.247724 3.170783 4.518933 42 H 3.390763 8.014843 4.862327 6.931980 6.069689 43 H 2.136907 8.014010 4.119275 6.555958 4.589293 44 H 2.803764 5.153548 2.683386 3.646280 2.568238 45 H 4.101958 4.596178 3.789143 2.560996 3.016000 46 H 4.257272 7.415200 6.258252 2.641660 3.063093 47 H 4.437620 8.591115 6.841365 3.869123 2.510584 48 H 3.075419 7.888888 5.746465 3.736984 2.475235 36 37 38 39 40 36 H 0.000000 37 H 2.315719 0.000000 38 H 4.713035 2.456250 0.000000 39 H 6.300858 4.960668 4.307841 0.000000 40 H 4.762247 4.301801 4.959414 2.471601 0.000000 41 H 8.203474 8.802770 10.084513 7.315779 5.415294 42 H 11.099064 12.243999 13.914308 11.562940 9.485037 43 H 9.744622 11.168718 13.130381 11.535641 9.235984 44 H 6.052749 7.094961 9.034405 8.268565 6.088775 45 H 4.839638 5.508009 7.312909 6.634787 4.570326 46 H 5.798180 6.887718 8.475753 6.418307 4.078896 47 H 5.361960 6.975556 8.888691 7.591813 5.199788 48 H 6.696660 8.117329 9.938536 8.119041 5.730882 41 42 43 44 45 41 H 0.000000 42 H 4.291576 0.000000 43 H 4.954054 2.521352 0.000000 44 H 4.484483 5.988320 4.527450 0.000000 45 H 4.574891 7.199670 6.081177 1.771416 0.000000 46 H 3.479254 6.395065 6.068508 4.773071 4.408129 47 H 4.881011 6.874386 5.998920 4.913714 4.818457 48 H 3.541536 5.133133 4.556722 4.419099 4.734292 46 47 48 46 H 0.000000 47 H 1.775248 0.000000 48 H 1.775347 1.770485 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293064 0.0726839 0.0656550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.8154864699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.007695 -0.007545 0.012405 Rot= 1.000000 0.000365 -0.000038 -0.000217 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2143 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2799 368. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20982208 A.U. after 10 cycles NFock= 10 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 -0.000067498 -0.000177962 -0.000076663 2 9 -0.000465895 -0.000139416 0.000067565 3 9 -0.000430206 0.000169464 0.000204036 4 8 -0.000765205 -0.000323230 0.000503719 5 7 -0.001467255 -0.000996939 -0.000420878 6 7 0.000166497 0.000984832 -0.000849664 7 7 -0.000308919 -0.000894820 0.000518101 8 7 -0.000185218 -0.000207779 -0.000124544 9 7 -0.000359012 0.000139749 -0.000110427 10 6 0.001622831 0.000266400 0.000702935 11 6 -0.000325595 0.000388610 0.000026329 12 6 0.000254497 0.000360312 0.000235473 13 6 0.000475118 -0.000040689 0.000088782 14 6 0.000416919 -0.000030364 0.000141744 15 6 -0.000160224 -0.000032359 0.000009450 16 6 -0.000006592 -0.000093382 0.000162965 17 6 -0.000034432 0.000248305 0.000275895 18 6 -0.000029680 -0.000159869 -0.000291580 19 6 0.000578501 -0.000236152 0.000096722 20 6 0.000063739 -0.000016931 -0.000012525 21 6 0.000131057 -0.000094854 -0.000051349 22 6 -0.000108270 0.000088965 -0.000321816 23 6 -0.000043850 -0.000010358 0.000122083 24 6 -0.000318616 0.000130362 0.000052604 25 6 -0.000017451 -0.000013854 0.000053411 26 6 0.000091120 0.000221927 -0.000241143 27 6 -0.000055218 -0.000140623 -0.000079828 28 6 0.000448242 -0.000161544 -0.000420191 29 6 -0.000013544 0.000022453 0.000043697 30 6 0.000010411 -0.000045400 0.000085076 31 6 0.000360249 0.000023796 -0.000242737 32 1 0.000146358 0.000041263 0.000054707 33 1 -0.000080995 -0.000091291 -0.000111985 34 1 0.000492801 0.000429543 -0.000209868 35 1 -0.000096765 0.000260063 -0.000114599 36 1 0.000006788 0.000014253 0.000021356 37 1 -0.000049347 0.000051661 0.000003678 38 1 0.000064253 -0.000038258 0.000051637 39 1 0.000051767 -0.000023587 0.000040934 40 1 -0.000034498 0.000016264 -0.000000510 41 1 -0.000067841 0.000126401 0.000047811 42 1 0.000054178 -0.000030675 0.000007697 43 1 -0.000049055 0.000008383 0.000028723 44 1 0.000047756 -0.000066389 -0.000073831 45 1 -0.000006426 0.000064478 0.000114646 46 1 0.000005057 0.000050822 -0.000015564 47 1 -0.000001742 -0.000031724 0.000014349 48 1 0.000061211 -0.000009859 -0.000006423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622831 RMS 0.000317801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265643 RMS 0.000219463 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= 1.36D-06 DEPred=-4.18D-05 R=-3.27D-02 Trust test=-3.27D-02 RLast= 9.29D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00246 0.00313 0.00551 0.00748 0.00820 Eigenvalues --- 0.01090 0.01168 0.01299 0.01479 0.01666 Eigenvalues --- 0.01700 0.01706 0.01789 0.01804 0.01993 Eigenvalues --- 0.02062 0.02069 0.02131 0.02137 0.02159 Eigenvalues --- 0.02170 0.02173 0.02174 0.02197 0.02204 Eigenvalues --- 0.02210 0.02227 0.02231 0.02244 0.02245 Eigenvalues --- 0.02252 0.02259 0.02264 0.02383 0.02464 Eigenvalues --- 0.02500 0.02516 0.02551 0.04219 0.04493 Eigenvalues --- 0.04985 0.05370 0.05486 0.05573 0.05620 Eigenvalues --- 0.05902 0.06687 0.07218 0.09609 0.12718 Eigenvalues --- 0.15702 0.15895 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16022 0.16325 0.16457 Eigenvalues --- 0.17364 0.18710 0.20774 0.21949 0.22007 Eigenvalues --- 0.22372 0.22958 0.23106 0.23532 0.23660 Eigenvalues --- 0.23830 0.24033 0.24568 0.24899 0.24979 Eigenvalues --- 0.24998 0.24999 0.25000 0.25028 0.25189 Eigenvalues --- 0.26107 0.27262 0.28536 0.29035 0.29414 Eigenvalues --- 0.30396 0.31936 0.33235 0.34355 0.34433 Eigenvalues --- 0.34495 0.34568 0.34598 0.34760 0.35334 Eigenvalues --- 0.35369 0.35414 0.35450 0.35457 0.35493 Eigenvalues --- 0.35507 0.35682 0.35812 0.35834 0.35947 Eigenvalues --- 0.36640 0.39076 0.40963 0.41616 0.42349 Eigenvalues --- 0.42870 0.43025 0.44831 0.45298 0.45375 Eigenvalues --- 0.46621 0.46635 0.46884 0.46964 0.47445 Eigenvalues --- 0.47676 0.47995 0.48097 0.49069 0.51948 Eigenvalues --- 0.52430 0.53592 0.54138 0.56499 0.59228 Eigenvalues --- 0.62911 0.64105 1.26173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.16892336D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49007 1.38590 -0.20961 -0.17786 -0.20119 RFO-DIIS coefs: -0.28731 Iteration 1 RMS(Cart)= 0.01949307 RMS(Int)= 0.00005838 Iteration 2 RMS(Cart)= 0.00011411 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28256 0.00009 0.00115 -0.00074 0.00042 3.28297 R2 3.23997 0.00001 -0.00018 0.00043 0.00024 3.24022 R3 2.55848 0.00037 0.00015 0.00050 0.00065 2.55913 R4 2.54272 -0.00050 -0.00038 -0.00065 -0.00102 2.54170 R5 2.65475 -0.00022 -0.00029 -0.00050 -0.00080 2.65395 R6 1.84987 -0.00048 -0.00100 0.00008 -0.00092 1.84894 R7 2.55164 0.00063 0.00070 -0.00019 0.00051 2.55215 R8 2.54233 -0.00009 -0.00007 0.00032 0.00025 2.54257 R9 2.73451 -0.00037 0.00003 -0.00120 -0.00118 2.73333 R10 2.49766 0.00015 -0.00001 0.00011 0.00010 2.49776 R11 2.56695 -0.00027 0.00007 -0.00039 -0.00033 2.56662 R12 2.49918 0.00057 0.00055 -0.00060 -0.00005 2.49912 R13 2.46657 -0.00026 -0.00030 -0.00017 -0.00047 2.46610 R14 2.60572 -0.00012 0.00018 -0.00052 -0.00034 2.60538 R15 2.19845 -0.00037 0.00007 -0.00035 -0.00028 2.19817 R16 2.04437 0.00016 0.00021 -0.00004 0.00017 2.04454 R17 2.04265 0.00009 -0.00001 0.00023 0.00021 2.04287 R18 2.93691 0.00016 0.00075 -0.00086 -0.00010 2.93681 R19 2.06170 -0.00006 -0.00030 0.00043 0.00014 2.06184 R20 2.06166 0.00009 -0.00018 0.00062 0.00043 2.06209 R21 2.95913 0.00019 0.00111 -0.00163 -0.00052 2.95861 R22 2.88031 0.00048 0.00080 0.00014 0.00094 2.88125 R23 2.89973 0.00002 -0.00010 0.00015 0.00005 2.89978 R24 2.84333 0.00005 0.00054 -0.00112 -0.00058 2.84275 R25 2.06582 0.00025 -0.00005 0.00056 0.00051 2.06633 R26 2.06450 -0.00003 -0.00001 -0.00004 -0.00004 2.06446 R27 2.06541 0.00002 -0.00018 0.00029 0.00011 2.06553 R28 2.06490 0.00000 0.00011 -0.00016 -0.00005 2.06485 R29 2.59222 0.00007 -0.00002 0.00018 0.00016 2.59238 R30 2.04202 0.00001 0.00010 -0.00012 -0.00002 2.04201 R31 2.77695 -0.00007 -0.00002 -0.00014 -0.00016 2.77679 R32 2.70006 0.00018 -0.00028 0.00073 0.00045 2.70051 R33 2.65193 -0.00012 0.00032 -0.00069 -0.00037 2.65156 R34 2.65089 -0.00016 0.00048 -0.00096 -0.00047 2.65041 R35 2.61794 -0.00008 -0.00023 0.00015 -0.00007 2.61786 R36 2.05025 0.00006 -0.00002 0.00018 0.00017 2.05041 R37 2.65107 -0.00006 0.00048 -0.00074 -0.00026 2.65081 R38 2.04952 0.00004 0.00007 0.00001 0.00008 2.04961 R39 2.64946 -0.00011 0.00025 -0.00053 -0.00029 2.64918 R40 2.61970 -0.00008 -0.00029 0.00025 -0.00004 2.61966 R41 2.04978 0.00004 0.00013 -0.00007 0.00005 2.04984 R42 2.04883 -0.00001 -0.00003 0.00006 0.00003 2.04886 R43 2.63803 0.00005 0.00027 -0.00029 -0.00002 2.63801 R44 2.63955 0.00004 -0.00011 0.00011 0.00000 2.63956 R45 2.61997 0.00015 0.00021 0.00002 0.00023 2.62019 R46 2.04629 -0.00010 -0.00006 -0.00011 -0.00017 2.04613 R47 2.61980 -0.00005 0.00022 -0.00026 -0.00005 2.61976 R48 2.62940 0.00001 -0.00021 0.00024 0.00003 2.62943 R49 2.04879 -0.00001 0.00008 -0.00011 -0.00003 2.04875 R50 2.61890 -0.00011 0.00000 -0.00020 -0.00020 2.61870 R51 2.04920 0.00003 -0.00002 0.00008 0.00007 2.04927 A1 1.56435 0.00000 0.00029 -0.00056 -0.00027 1.56408 A2 1.85189 0.00048 0.00039 0.00244 0.00283 1.85472 A3 1.91522 -0.00077 -0.00136 -0.00015 -0.00151 1.91370 A4 2.10983 0.00064 -0.00001 0.00099 0.00098 2.11081 A5 2.25759 0.00013 0.00132 -0.00076 0.00056 2.25815 A6 1.78477 0.00121 0.00247 -0.00001 0.00246 1.78723 A7 1.78235 0.00094 0.00184 0.00020 0.00205 1.78440 A8 1.96105 -0.00001 -0.00022 -0.00002 -0.00024 1.96080 A9 2.01353 -0.00127 -0.00266 -0.00005 -0.00271 2.01082 A10 2.11973 0.00068 0.00144 0.00009 0.00153 2.12126 A11 2.14990 0.00059 0.00122 -0.00003 0.00119 2.15109 A12 1.92890 -0.00012 -0.00028 0.00001 -0.00028 1.92862 A13 2.14624 -0.00003 -0.00055 0.00045 -0.00010 2.14613 A14 2.20793 0.00015 0.00084 -0.00041 0.00043 2.20836 A15 1.96922 -0.00019 -0.00104 0.00053 -0.00051 1.96870 A16 1.89837 0.00003 0.00081 -0.00092 -0.00012 1.89825 A17 1.85698 0.00007 0.00028 0.00029 0.00057 1.85755 A18 1.93103 -0.00003 -0.00018 -0.00099 -0.00117 1.92986 A19 1.91096 0.00015 0.00065 0.00031 0.00095 1.91192 A20 1.89458 -0.00002 -0.00049 0.00087 0.00038 1.89495 A21 1.91624 -0.00027 0.00053 -0.00023 0.00030 1.91653 A22 1.92565 0.00027 0.00043 -0.00046 -0.00004 1.92561 A23 1.87159 0.00019 -0.00008 0.00136 0.00128 1.87287 A24 1.90696 0.00020 0.00040 -0.00094 -0.00054 1.90642 A25 1.91568 0.00014 -0.00051 0.00037 -0.00015 1.91554 A26 1.92752 -0.00053 -0.00077 -0.00006 -0.00083 1.92670 A27 1.94734 0.00000 -0.00044 0.00082 0.00038 1.94771 A28 1.92697 0.00070 0.00223 -0.00206 0.00017 1.92714 A29 1.88551 -0.00038 -0.00069 -0.00037 -0.00105 1.88445 A30 1.91154 -0.00053 0.00055 -0.00134 -0.00080 1.91073 A31 1.90147 0.00017 -0.00077 0.00149 0.00071 1.90218 A32 1.88979 0.00003 -0.00094 0.00156 0.00062 1.89041 A33 1.92569 -0.00005 -0.00006 -0.00065 -0.00071 1.92498 A34 1.92531 0.00003 -0.00021 0.00071 0.00050 1.92581 A35 1.93063 0.00002 0.00007 0.00012 0.00019 1.93083 A36 1.89617 0.00001 0.00016 -0.00008 0.00008 1.89625 A37 1.89667 -0.00002 0.00007 -0.00049 -0.00042 1.89625 A38 1.88845 0.00001 -0.00002 0.00039 0.00036 1.88881 A39 1.98167 0.00003 -0.00029 0.00065 0.00036 1.98202 A40 2.14295 0.00002 -0.00149 0.00159 0.00009 2.14304 A41 2.15824 -0.00006 0.00175 -0.00218 -0.00045 2.15780 A42 1.92877 -0.00015 -0.00052 0.00035 -0.00017 1.92861 A43 2.10523 0.00008 0.00046 -0.00021 0.00025 2.10548 A44 2.24899 0.00006 -0.00000 -0.00015 -0.00015 2.24884 A45 1.98880 0.00012 0.00077 -0.00040 0.00037 1.98917 A46 2.08962 -0.00010 -0.00041 -0.00004 -0.00045 2.08917 A47 2.20468 -0.00002 -0.00036 0.00044 0.00008 2.20476 A48 2.11458 0.00005 0.00007 0.00025 0.00031 2.11490 A49 2.09403 -0.00002 -0.00037 0.00021 -0.00015 2.09388 A50 2.07457 -0.00002 0.00030 -0.00046 -0.00016 2.07441 A51 2.10880 -0.00000 -0.00022 0.00029 0.00007 2.10887 A52 2.09881 -0.00002 0.00028 -0.00059 -0.00031 2.09850 A53 2.07542 0.00003 -0.00005 0.00029 0.00024 2.07566 A54 2.08997 0.00009 -0.00016 0.00056 0.00040 2.09037 A55 2.09866 0.00004 -0.00015 0.00057 0.00042 2.09907 A56 2.09452 -0.00013 0.00031 -0.00113 -0.00082 2.09370 A57 2.09380 0.00013 -0.00017 0.00056 0.00039 2.09419 A58 2.09498 0.00004 -0.00025 0.00065 0.00040 2.09538 A59 2.09440 -0.00017 0.00042 -0.00121 -0.00080 2.09361 A60 2.08944 0.00012 -0.00030 0.00091 0.00061 2.09006 A61 2.09443 -0.00012 0.00034 -0.00111 -0.00078 2.09365 A62 2.09931 0.00000 -0.00004 0.00021 0.00016 2.09947 A63 2.10915 -0.00002 -0.00004 -0.00009 -0.00013 2.10902 A64 2.08359 -0.00003 0.00005 -0.00048 -0.00043 2.08317 A65 2.09041 0.00005 -0.00001 0.00057 0.00056 2.09096 A66 2.09976 0.00022 0.00057 -0.00013 0.00043 2.10019 A67 2.14149 -0.00015 -0.00018 -0.00021 -0.00039 2.14110 A68 2.04184 -0.00008 -0.00034 0.00032 -0.00003 2.04181 A69 2.09477 0.00003 0.00026 -0.00015 0.00011 2.09488 A70 2.08762 -0.00009 -0.00016 -0.00031 -0.00047 2.08715 A71 2.10079 0.00006 -0.00009 0.00046 0.00037 2.10116 A72 2.06899 0.00012 0.00023 0.00023 0.00046 2.06945 A73 2.07651 -0.00006 0.00009 -0.00029 -0.00020 2.07631 A74 2.13769 -0.00006 -0.00032 0.00006 -0.00026 2.13743 A75 2.06165 0.00002 0.00018 -0.00002 0.00017 2.06181 A76 2.10239 -0.00007 -0.00030 -0.00023 -0.00053 2.10186 A77 2.11915 0.00005 0.00012 0.00025 0.00037 2.11951 A78 2.08279 0.00002 -0.00009 0.00008 -0.00001 2.08278 A79 2.11861 0.00004 0.00011 0.00023 0.00034 2.11896 A80 2.08178 -0.00006 -0.00002 -0.00031 -0.00033 2.08145 A81 2.08279 0.00001 -0.00003 0.00012 0.00008 2.08287 A82 2.05276 -0.00007 -0.00028 0.00017 -0.00011 2.05265 A83 2.14763 0.00006 0.00032 -0.00029 0.00003 2.14766 A84 3.14529 -0.00034 -0.00305 -0.00592 -0.00897 3.13631 A85 3.14092 0.00006 0.00217 -0.00256 -0.00039 3.14053 D1 -0.00084 0.00016 0.00315 -0.00126 0.00189 0.00105 D2 3.11417 0.00001 0.00036 0.00150 0.00185 3.11601 D3 0.00986 -0.00019 -0.00319 0.00013 -0.00307 0.00680 D4 -3.11246 -0.00003 -0.00069 0.00067 -0.00002 -3.11249 D5 1.28522 -0.00021 -0.00781 -0.00099 -0.00881 1.27642 D6 -0.81753 -0.00045 -0.00891 0.00061 -0.00830 -0.82583 D7 -2.91755 -0.00008 -0.00818 0.00012 -0.00806 -2.92561 D8 0.00312 -0.00005 -0.00057 -0.00003 -0.00060 0.00252 D9 3.11232 -0.00000 -0.00203 0.00221 0.00019 3.11252 D10 -0.00456 0.00009 0.00054 0.00118 0.00171 -0.00284 D11 -3.13044 -0.00004 0.00030 -0.00213 -0.00184 -3.13228 D12 -3.11021 0.00003 0.00218 -0.00136 0.00083 -3.10937 D13 0.04709 -0.00009 0.00194 -0.00467 -0.00272 0.04437 D14 -1.56453 -0.00009 -0.00341 0.00131 -0.00210 -1.56663 D15 2.56912 0.00006 -0.00305 0.00289 -0.00016 2.56895 D16 0.53126 0.00003 -0.00304 0.00219 -0.00085 0.53041 D17 1.53764 -0.00006 -0.00525 0.00406 -0.00118 1.53646 D18 -0.61189 0.00009 -0.00488 0.00564 0.00076 -0.61114 D19 -2.64975 0.00006 -0.00487 0.00494 0.00007 -2.64968 D20 -0.00078 -0.00001 0.00044 -0.00114 -0.00070 -0.00148 D21 3.13315 0.00002 -0.00019 0.00053 0.00034 3.13349 D22 -0.00182 0.00005 -0.00013 0.00181 0.00168 -0.00014 D23 -3.13560 0.00003 0.00050 0.00011 0.00062 -3.13499 D24 0.00373 -0.00008 -0.00024 -0.00172 -0.00196 0.00178 D25 3.12893 0.00005 0.00000 0.00175 0.00175 3.13068 D26 -0.00850 -0.00008 -0.00218 0.00203 -0.00015 -0.00865 D27 -3.12324 0.00007 0.00073 -0.00083 -0.00012 -3.12335 D28 0.01652 -0.00008 -0.00036 -0.00195 -0.00231 0.01420 D29 -3.13840 -0.00006 -0.00060 -0.00111 -0.00172 -3.14011 D30 0.91425 0.00006 0.00622 0.00240 0.00862 0.92287 D31 3.02829 0.00035 0.00732 0.00110 0.00842 3.03670 D32 -1.13890 -0.00010 0.00630 0.00066 0.00696 -1.13194 D33 3.04552 -0.00006 0.00639 0.00085 0.00724 3.05276 D34 -1.12363 0.00023 0.00749 -0.00045 0.00704 -1.11659 D35 0.99237 -0.00021 0.00648 -0.00089 0.00559 0.99796 D36 -1.15024 -0.00000 0.00608 0.00150 0.00758 -1.14265 D37 0.96380 0.00029 0.00718 0.00020 0.00738 0.97118 D38 3.07980 -0.00016 0.00617 -0.00024 0.00593 3.08573 D39 -1.05717 -0.00010 -0.00533 0.00065 -0.00469 -1.06186 D40 1.07287 -0.00027 -0.00340 -0.00194 -0.00534 1.06752 D41 3.13636 -0.00007 -0.00368 -0.00145 -0.00512 3.13124 D42 3.11771 -0.00006 -0.00650 0.00181 -0.00469 3.11302 D43 -1.03544 -0.00024 -0.00457 -0.00077 -0.00534 -1.04078 D44 1.02806 -0.00003 -0.00484 -0.00028 -0.00512 1.02294 D45 1.00891 -0.00002 -0.00564 0.00200 -0.00364 1.00527 D46 3.13895 -0.00020 -0.00371 -0.00059 -0.00429 3.13465 D47 -1.08074 0.00000 -0.00398 -0.00009 -0.00407 -1.08481 D48 -0.00169 -0.00003 -0.00998 -0.00246 -0.01244 -0.01413 D49 -3.12777 -0.00014 -0.01320 -0.00068 -0.01388 3.14153 D50 2.07908 -0.00017 -0.00968 -0.00174 -0.01142 2.06767 D51 -1.04700 -0.00027 -0.01290 0.00005 -0.01286 -1.05986 D52 -2.10051 -0.00017 -0.01000 -0.00271 -0.01271 -2.11322 D53 1.05659 -0.00028 -0.01323 -0.00092 -0.01415 1.04244 D54 1.00924 0.00028 0.00225 -0.00412 -0.00186 1.00737 D55 3.10443 0.00028 0.00229 -0.00418 -0.00190 3.10253 D56 -1.09001 0.00032 0.00216 -0.00316 -0.00100 -1.09101 D57 -1.12967 -0.00025 -0.00065 -0.00112 -0.00177 -1.13144 D58 0.96552 -0.00025 -0.00061 -0.00119 -0.00180 0.96372 D59 3.05427 -0.00020 -0.00074 -0.00017 -0.00090 3.05336 D60 3.08944 -0.00008 0.00063 -0.00311 -0.00247 3.08697 D61 -1.09855 -0.00008 0.00067 -0.00317 -0.00251 -1.10106 D62 0.99019 -0.00003 0.00055 -0.00215 -0.00161 0.98858 D63 2.38843 -0.00014 -0.00416 -0.00355 -0.00772 2.38071 D64 -0.78245 -0.00030 -0.00728 -0.00046 -0.00775 -0.79020 D65 -1.74377 -0.00002 -0.00287 -0.00481 -0.00768 -1.75145 D66 1.36854 -0.00018 -0.00599 -0.00171 -0.00771 1.36083 D67 0.32756 -0.00010 -0.00405 -0.00286 -0.00691 0.32065 D68 -2.84332 -0.00026 -0.00717 0.00023 -0.00694 -2.85026 D69 -0.01682 0.00019 0.00271 0.00097 0.00368 -0.01314 D70 3.13913 0.00017 0.00298 0.00007 0.00304 -3.14101 D71 3.10348 0.00001 -0.00004 0.00037 0.00032 3.10381 D72 -0.02375 -0.00001 0.00022 -0.00053 -0.00031 -0.02407 D73 2.85982 -0.00001 -0.00068 0.00054 -0.00014 2.85967 D74 -0.28152 -0.00004 -0.00125 0.00043 -0.00083 -0.28235 D75 -0.29688 0.00001 -0.00095 0.00148 0.00053 -0.29635 D76 2.84496 -0.00001 -0.00152 0.00137 -0.00015 2.84481 D77 3.13211 -0.00003 -0.00084 -0.00014 -0.00098 3.13113 D78 -0.02832 -0.00003 -0.00050 -0.00081 -0.00131 -0.02963 D79 -0.00973 -0.00001 -0.00027 -0.00003 -0.00030 -0.01003 D80 3.11302 -0.00001 0.00007 -0.00070 -0.00063 3.11239 D81 -3.13525 0.00003 0.00075 0.00023 0.00098 -3.13427 D82 -0.00261 0.00002 0.00048 0.00062 0.00109 -0.00151 D83 0.00659 0.00001 0.00019 0.00012 0.00031 0.00690 D84 3.13923 -0.00000 -0.00008 0.00051 0.00043 3.13966 D85 0.00641 -0.00000 0.00016 -0.00019 -0.00004 0.00637 D86 3.13816 0.00000 0.00033 -0.00030 0.00003 3.13819 D87 -3.11659 0.00000 -0.00018 0.00048 0.00029 -3.11630 D88 0.01516 0.00001 -0.00001 0.00037 0.00036 0.01552 D89 3.13765 0.00002 0.00038 0.00024 0.00062 3.13826 D90 0.00016 0.00001 0.00005 0.00033 0.00037 0.00053 D91 0.00587 0.00001 0.00021 0.00034 0.00055 0.00642 D92 -3.13162 0.00000 -0.00012 0.00042 0.00030 -3.13131 D93 -3.14073 -0.00002 -0.00046 -0.00015 -0.00061 -3.14134 D94 0.00460 -0.00001 -0.00017 -0.00047 -0.00063 0.00397 D95 -0.00325 -0.00001 -0.00013 -0.00023 -0.00036 -0.00361 D96 -3.14110 -0.00000 0.00016 -0.00055 -0.00039 -3.14148 D97 -0.00019 0.00000 0.00001 0.00001 0.00002 -0.00017 D98 -3.13280 0.00001 0.00029 -0.00038 -0.00009 -3.13289 D99 3.13765 -0.00000 -0.00029 0.00033 0.00004 3.13769 D100 0.00504 0.00000 -0.00001 -0.00006 -0.00007 0.00497 D101 -3.12720 -0.00003 -0.00115 0.00049 -0.00066 -3.12786 D102 0.01643 -0.00009 -0.00168 -0.00053 -0.00220 0.01423 D103 -0.00026 0.00006 0.00190 -0.00120 0.00070 0.00044 D104 -3.13981 0.00001 0.00137 -0.00222 -0.00085 -3.14065 D105 -0.00966 -0.00014 -0.00075 -0.00178 -0.00253 -0.01219 D106 3.12772 0.00005 0.00095 -0.00011 0.00084 3.12856 D107 -3.13623 -0.00025 -0.00388 -0.00005 -0.00393 -3.14016 D108 0.00115 -0.00006 -0.00219 0.00163 -0.00056 0.00059 D109 3.14085 -0.00003 -0.00061 0.00039 -0.00022 3.14063 D110 -0.00095 -0.00002 -0.00036 0.00016 -0.00019 -0.00114 D111 -0.00280 0.00003 -0.00009 0.00142 0.00134 -0.00146 D112 3.13859 0.00004 0.00017 0.00119 0.00136 3.13995 D113 -3.14054 -0.00003 -0.00076 0.00030 -0.00046 -3.14100 D114 0.00047 0.00002 0.00025 -0.00012 0.00013 0.00060 D115 0.00126 -0.00003 -0.00101 0.00053 -0.00049 0.00077 D116 -3.14092 0.00001 -0.00000 0.00011 0.00011 -3.14082 D117 -0.00036 0.00004 0.00076 -0.00014 0.00062 0.00026 D118 3.14123 0.00008 0.00146 -0.00006 0.00140 -3.14056 D119 -3.14136 -0.00000 -0.00027 0.00029 0.00002 -3.14134 D120 0.00024 0.00004 0.00043 0.00037 0.00080 0.00103 D121 3.13660 0.00019 0.00253 0.00068 0.00321 3.13981 D122 -0.00085 0.00000 0.00087 -0.00097 -0.00010 -0.00095 D123 -0.00500 0.00015 0.00185 0.00060 0.00245 -0.00255 D124 3.14074 -0.00004 0.00019 -0.00105 -0.00086 3.13988 Item Value Threshold Converged? Maximum Force 0.001266 0.000002 NO RMS Force 0.000219 0.000001 NO Maximum Displacement 0.080177 0.000006 NO RMS Displacement 0.019494 0.000004 NO Predicted change in Energy=-3.457679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976843 7.951499 6.688374 2 9 0 -1.998001 10.817937 2.791716 3 9 0 2.389500 9.354153 -0.039559 4 8 0 1.074280 8.420021 4.477514 5 7 0 1.116228 11.197985 5.101238 6 7 0 2.117815 10.920548 5.963681 7 7 0 2.709960 12.609719 4.579053 8 7 0 -0.492625 7.384058 6.487515 9 7 0 3.782098 4.247470 11.980047 10 6 0 3.046217 11.792539 5.610485 11 6 0 1.486600 12.201962 4.285670 12 6 0 -0.111385 10.433224 5.116339 13 6 0 -0.059960 9.193255 4.180905 14 6 0 -1.362015 8.345974 4.375753 15 6 0 -1.386344 7.125817 3.445533 16 6 0 -1.482625 7.890121 5.804257 17 6 0 -2.190588 7.253774 8.042996 18 6 0 -0.867012 7.024358 7.764734 19 6 0 2.996114 4.718154 11.263270 20 6 0 0.125105 6.437878 8.676282 21 6 0 -0.109141 6.369422 10.058040 22 6 0 0.825881 5.803832 10.909471 23 6 0 2.026533 5.298899 10.388724 24 6 0 2.276160 5.368719 9.011013 25 6 0 1.331334 5.933650 8.168464 26 6 0 0.066749 9.646713 2.730729 27 6 0 1.183898 9.287272 1.974737 28 6 0 1.300446 9.716742 0.661541 29 6 0 0.338052 10.503396 0.047665 30 6 0 -0.781162 10.868994 0.789137 31 6 0 -0.895651 10.440003 2.101835 32 1 0 3.998685 11.843146 6.121176 33 1 0 0.842030 12.602704 3.515878 34 1 0 0.887726 7.975079 5.328705 35 1 0 -2.218426 8.985766 4.145810 36 1 0 -2.740952 7.035303 8.946892 37 1 0 -1.022656 6.777159 10.478199 38 1 0 0.636796 5.758512 11.976506 39 1 0 3.204551 4.978184 8.608265 40 1 0 1.520008 5.980749 7.101834 41 1 0 1.955593 8.672249 2.420393 42 1 0 0.462565 10.820061 -0.981709 43 1 0 -1.566708 11.482210 0.361516 44 1 0 -0.937210 11.089636 4.837798 45 1 0 -0.259142 10.107015 6.147116 46 1 0 -0.508460 6.499263 3.619386 47 1 0 -2.283541 6.528205 3.626118 48 1 0 -1.389833 7.439683 2.398914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.935438 0.000000 3 F 8.719528 5.423001 0.000000 4 O 4.638860 4.246273 4.796494 0.000000 5 N 5.460028 3.895735 5.607917 2.847434 0.000000 6 N 5.941042 5.197291 6.210177 3.090355 1.350539 7 N 7.647744 5.345087 5.659768 4.498814 2.192180 8 N 2.556105 5.264657 7.402068 2.751093 4.365343 9 N 9.349060 12.688815 13.133487 9.001692 10.135805 10 C 7.224450 5.859987 6.188699 4.067681 2.082711 11 C 6.615266 4.036071 5.256696 3.809185 1.345473 12 C 4.103792 3.018476 5.831132 2.422165 1.446416 13 C 4.041976 2.885385 4.882424 1.404411 2.499875 14 C 2.848069 3.004040 5.880925 2.439544 3.847335 15 C 3.705059 3.799125 5.600745 2.965572 5.058337 16 C 1.737274 4.232389 7.161489 2.928960 4.265001 17 C 1.714648 6.349511 9.524521 4.973143 5.928387 18 C 2.543526 6.356200 8.771534 4.064764 5.333537 19 C 8.189042 11.572199 12.231697 7.965158 9.137441 20 C 3.983078 7.636794 9.465624 4.739143 6.035055 21 C 4.699077 8.726772 10.821891 6.061989 7.027548 22 C 6.073784 9.950554 11.615979 6.948109 7.932009 23 C 6.764810 10.216222 11.194906 6.752080 7.974044 24 C 6.297574 9.308173 9.889863 5.595316 7.114220 25 C 4.982245 7.990629 8.954954 4.457715 6.096505 26 C 5.272585 2.374590 3.627018 2.360328 3.021120 27 C 6.427631 3.624206 2.348476 2.651044 3.664753 28 C 7.598290 4.077993 1.345009 4.036618 4.683901 29 C 7.848550 3.617443 2.353042 4.950359 5.160099 30 C 6.937852 2.343848 3.610343 4.800444 4.722556 31 C 5.617860 1.354233 4.069011 3.688469 3.690340 32 H 8.007786 6.935172 6.836609 4.792865 3.124911 33 H 6.803105 3.431557 5.058545 4.298083 2.135834 34 H 4.096846 4.779705 5.742424 0.978418 3.238994 35 H 2.847725 2.288888 6.235865 3.357382 4.114204 36 H 2.448665 7.262678 10.604476 6.037283 6.855277 37 H 4.422748 8.738490 11.353720 6.565391 7.282186 38 H 6.769927 10.812045 12.664376 7.969310 8.779922 39 H 7.122935 9.746871 9.726164 5.783372 7.439506 40 H 4.927116 7.372374 7.945777 3.610509 5.602230 41 H 6.562322 4.513620 2.589331 2.252127 3.777672 42 H 8.881911 4.504789 2.598001 5.994790 6.129628 43 H 7.381296 2.556001 4.510107 5.770032 5.453796 44 H 4.175241 2.320680 6.153659 3.361955 2.073100 45 H 3.510714 3.845485 6.771784 2.722414 2.043457 46 H 4.197689 4.642706 5.471422 2.632634 5.187821 47 H 3.447296 4.379448 6.577270 3.947000 5.961649 48 H 4.602176 3.454962 4.888221 3.369495 5.263814 6 7 8 9 10 6 N 0.000000 7 N 2.262991 0.000000 8 N 4.426688 6.419215 0.000000 9 N 9.137641 11.218351 7.634091 0.000000 10 C 1.321758 1.358199 5.720777 9.901561 0.000000 11 C 2.203673 1.322479 5.654879 11.302508 2.086904 12 C 2.434092 3.603581 3.364949 10.026627 3.473091 13 C 3.302201 4.416243 2.963249 10.002440 4.295149 14 C 4.610766 5.899308 2.478035 10.054099 5.730260 15 C 5.746319 6.938137 3.181050 10.384393 6.790648 16 C 4.708723 6.430668 1.305007 8.895314 5.981372 17 C 6.027530 8.043657 2.306420 7.759588 7.344496 18 C 5.228124 7.357958 1.378709 6.862521 6.533735 19 C 8.205288 10.345890 6.487387 1.163221 9.055573 20 C 5.605661 7.846043 2.463239 5.393176 6.826742 21 C 6.514281 8.769717 3.731648 4.830997 7.690723 22 C 7.232616 9.483884 4.877425 3.508221 8.299022 23 C 7.154878 9.363089 5.090529 2.592261 8.126419 24 C 6.335149 8.500737 4.253916 3.512864 7.309038 25 C 5.508972 7.704180 2.873343 4.835040 6.618962 26 C 4.035035 4.379757 4.421080 11.336027 4.666346 27 C 4.410382 4.488873 5.176690 11.500282 4.791999 28 C 5.498175 5.069807 6.526752 12.813279 5.643464 29 C 6.191997 5.531367 7.203608 13.906107 6.319890 30 C 5.931495 5.438889 6.685772 13.780580 6.224721 31 C 4.921966 4.883104 5.360542 12.562160 5.447779 32 H 2.100873 2.150951 6.339523 9.595185 1.081926 33 H 3.232493 2.149314 6.151926 12.251371 3.146773 34 H 3.254551 5.036110 1.896712 8.155539 4.394483 35 H 5.084390 6.132677 3.320759 10.946826 6.143265 36 H 6.899442 8.936699 3.350394 7.715065 8.200868 37 H 6.885572 9.096763 4.071219 5.633873 8.087298 38 H 8.061892 10.293657 5.834982 3.489439 9.096209 39 H 6.594430 8.644044 4.894376 3.498060 7.446286 40 H 5.104349 7.191916 2.529299 5.649625 6.191150 41 H 4.199530 4.553301 4.918809 10.691201 4.593729 42 H 7.140615 6.259052 8.276944 14.907225 7.146886 43 H 6.728701 6.111365 7.448246 14.694946 6.994787 44 H 3.260272 3.959729 4.080506 10.958960 4.118107 45 H 2.519009 4.187829 2.754067 9.202661 3.748914 46 H 5.651619 6.972579 3.001545 9.663338 6.679743 47 H 6.642952 7.926408 3.482449 10.572694 7.749660 48 H 6.093241 6.949143 4.186255 11.346242 6.995719 11 12 13 14 15 11 C 0.000000 12 C 2.524282 0.000000 13 C 3.384544 1.554093 0.000000 14 C 4.794932 2.543454 1.565631 0.000000 15 C 5.892952 3.918680 2.564052 1.534498 0.000000 16 C 5.451089 2.970000 2.521389 1.504317 2.481332 17 C 7.219679 4.795551 4.818393 3.915112 4.669031 18 C 6.667155 4.382389 4.266061 3.671088 4.351494 19 C 10.342771 8.950047 8.917736 8.921449 9.280076 20 C 7.372639 5.356483 5.275866 4.934258 5.488030 21 C 8.359735 6.398039 6.520519 6.145310 6.777067 22 C 9.232950 7.474632 7.585942 7.344307 7.896326 23 C 9.229901 7.663552 7.619480 7.544716 7.949420 24 C 8.345387 6.820415 6.588966 6.601969 6.890276 25 C 7.375089 5.625217 5.334918 5.240047 5.577913 26 C 3.311060 2.518226 1.524693 2.537596 2.996220 27 C 3.731951 3.586171 2.534403 3.623892 3.666234 28 C 4.398327 4.727772 3.809287 4.771067 4.656430 29 C 4.707970 5.089045 4.354143 5.126115 5.091864 30 C 4.375533 4.400360 3.851276 4.423442 4.629692 31 C 3.680863 3.114859 2.564233 3.126205 3.609726 32 H 3.131838 4.459849 5.221032 6.634292 7.642696 33 H 1.081038 2.859566 3.588898 4.870006 5.913280 34 H 4.394669 2.661916 1.923410 2.471237 3.072292 35 H 4.908227 2.734352 2.168700 1.093457 2.154567 36 H 8.142085 5.756182 5.878700 4.951226 5.666402 37 H 8.606525 6.553379 6.813238 6.310007 7.050690 38 H 10.069219 8.335142 8.547182 8.274155 8.873563 39 H 8.591807 7.276430 6.930033 7.078819 7.234808 40 H 6.829011 5.140833 4.620424 4.618643 4.809013 41 H 4.019712 3.826428 2.726408 3.864765 3.822421 42 H 5.541081 6.137201 5.438024 6.176779 6.055276 43 H 5.023914 5.081995 4.700781 5.098233 5.340585 44 H 2.723411 1.091077 2.190282 2.814539 4.225160 45 H 3.301726 1.091213 2.177296 2.730444 4.178119 46 H 6.078238 4.227835 2.788198 2.170481 1.092464 47 H 6.844011 4.710435 3.514910 2.171508 1.093030 48 H 5.874778 4.240297 2.831796 2.174863 1.092673 16 17 18 19 20 16 C 0.000000 17 C 2.432715 0.000000 18 C 2.229797 1.371828 0.000000 19 C 7.740886 6.610704 5.699305 0.000000 20 C 3.597546 2.535581 1.469414 4.229971 0.000000 21 C 4.721616 3.029010 2.502511 3.717779 1.403144 22 C 5.978714 4.406597 3.774248 2.452301 2.424920 23 C 6.328188 5.206543 4.270263 1.429050 2.800921 24 C 5.547001 4.943918 3.764822 2.452393 2.425321 25 C 4.163607 3.763296 2.487040 3.718434 1.402538 26 C 3.864291 6.248352 5.752378 10.279889 6.756451 27 C 4.871098 7.235056 6.546073 10.508940 7.358723 28 C 6.126137 8.528740 7.899503 11.843050 8.738904 29 C 6.578938 8.993297 8.550382 12.896671 9.540798 30 C 5.875130 8.226467 7.965396 12.720382 9.091928 31 C 4.533691 6.864860 6.613310 11.481170 7.764167 32 H 6.765472 7.941211 7.042515 8.843743 7.123912 33 H 5.731416 7.635615 7.217447 11.261806 8.071483 34 H 2.419076 4.166974 3.149160 7.090270 3.761761 35 H 2.119501 4.264813 4.332441 9.801132 5.701671 36 H 3.491455 1.080583 2.215687 6.606718 2.940141 37 H 4.826593 2.742525 2.729144 4.583269 2.163186 38 H 6.865301 5.069754 4.647884 2.675338 3.408056 39 H 6.189625 5.882631 4.634220 2.675839 3.408565 40 H 3.787508 4.034216 2.688200 4.592449 2.152581 41 H 4.887085 7.128572 6.264553 9.742383 6.890518 42 H 7.643143 10.059966 9.626806 13.913721 10.611041 43 H 6.521779 8.790565 8.670043 13.616903 9.871315 44 H 3.386504 5.153454 5.009826 9.866788 6.123832 45 H 2.555207 3.932662 3.533973 8.112432 4.472907 46 H 2.767155 4.792407 4.193828 8.595542 5.096799 47 H 2.690831 4.477042 4.402370 9.459235 5.595881 48 H 3.436257 5.703633 5.407204 10.257683 6.534830 21 22 23 24 25 21 C 0.000000 22 C 1.385314 0.000000 23 C 2.411737 1.402748 0.000000 24 C 2.790579 2.428328 1.401884 0.000000 25 C 2.415649 2.790243 2.411590 1.386265 0.000000 26 C 8.028764 9.068398 9.021592 7.913576 6.704847 27 C 8.690546 9.596459 9.349457 8.127563 7.044912 28 C 10.074010 10.979807 10.708064 9.464195 8.406345 29 C 10.839619 11.844945 11.699370 10.510127 9.371050 30 C 10.325227 11.430644 11.448195 10.353718 9.125499 31 C 8.971589 10.101099 10.180502 9.138656 7.878493 32 H 7.895239 8.334733 8.057824 7.296332 6.799140 33 H 9.086166 10.044409 10.098744 9.196943 8.146303 34 H 5.092984 5.988580 5.836319 4.720196 3.525401 35 H 6.800647 8.070912 8.401586 7.546823 6.172354 36 H 2.933339 4.253297 5.274742 5.287062 4.289884 37 H 1.085031 2.133178 3.389810 3.875374 3.404064 38 H 2.147125 1.084606 2.159552 3.410807 3.874821 39 H 3.875299 3.411058 2.158847 1.084727 2.148320 40 H 3.397697 3.874430 3.394868 2.142734 1.084212 41 H 8.240132 9.031529 8.653255 7.379183 6.397651 42 H 11.916840 12.911031 12.736403 11.526523 10.409488 43 H 11.058376 12.215884 12.316234 11.267484 10.006678 44 H 7.086398 8.240960 8.551560 7.776268 6.543991 45 H 5.411786 6.509585 6.806874 6.089426 4.902289 46 H 6.452331 7.443751 7.327414 6.172671 4.939521 47 H 6.791380 7.952387 8.113000 7.150690 5.835557 48 H 7.838867 8.945109 8.949390 7.838893 6.554433 26 27 28 29 30 26 C 0.000000 27 C 1.395974 0.000000 28 C 2.410073 1.386546 0.000000 29 C 2.829549 2.430642 1.386316 0.000000 30 C 2.445957 2.787283 2.382658 1.391432 0.000000 31 C 1.396792 2.381063 2.724040 2.397010 1.385755 32 H 5.637337 5.625698 6.450559 7.216835 7.226794 33 H 3.155218 3.672067 4.084870 4.085290 3.616023 34 H 3.196536 3.613679 4.998614 5.880809 5.636276 35 H 2.767911 4.047255 5.005688 5.062961 4.108470 36 H 7.303652 8.311845 9.600524 10.035147 9.224258 37 H 8.333332 9.136653 10.507365 11.159409 10.520426 38 H 10.046265 10.620116 12.005684 12.841356 12.380826 39 H 8.135501 8.164249 9.446161 10.584359 10.570066 40 H 5.887088 6.110090 7.448706 8.462427 8.309059 41 H 2.147934 1.082763 2.147963 3.405786 3.869950 42 H 3.913517 3.407393 2.149332 1.084154 2.164520 43 H 3.413269 3.871184 3.380454 2.164415 1.084425 44 H 2.744030 3.993086 4.932856 4.991528 4.057671 45 H 3.462627 4.490333 5.716307 6.141423 5.437008 46 H 3.320695 3.652663 4.730028 5.432022 5.213370 47 H 4.006329 4.728916 5.639188 5.956528 5.398893 48 H 2.665092 3.196499 3.929512 4.230874 3.836931 31 32 33 34 35 31 C 0.000000 32 H 6.486789 0.000000 33 H 3.113893 4.162809 0.000000 34 H 4.434971 5.026731 4.970246 0.000000 35 H 2.835907 7.121739 4.779691 3.474034 0.000000 36 H 7.864599 8.747728 8.563272 5.209775 5.208429 37 H 9.143086 8.358333 9.267575 5.621553 6.812266 38 H 11.035120 9.089002 10.884269 7.012089 8.937967 39 H 9.432748 7.344655 9.468221 5.010446 8.085969 40 H 7.121821 6.439971 7.561020 2.742466 5.634190 41 H 3.369869 5.284374 4.229489 3.175636 4.527449 42 H 3.390787 8.000114 4.852844 6.935128 6.069909 43 H 2.136639 8.017329 4.124018 6.557223 4.580158 44 H 2.812338 5.155376 2.683756 3.643054 2.558638 45 H 4.108567 4.598251 3.790047 2.555437 3.016823 46 H 4.240555 7.424985 6.251922 2.655021 3.063300 47 H 4.421746 8.598854 6.832341 3.879327 2.512753 48 H 3.055224 7.891885 5.734598 3.749346 2.475598 36 37 38 39 40 36 H 0.000000 37 H 2.316049 0.000000 38 H 4.713591 2.456897 0.000000 39 H 6.300429 4.960064 4.306660 0.000000 40 H 4.761523 4.301075 4.959019 2.472277 0.000000 41 H 8.205627 8.797134 10.077121 7.314080 5.417545 42 H 11.097929 12.242566 13.912762 11.559135 9.480548 43 H 9.739739 11.170531 13.134844 11.535862 9.231781 44 H 6.047789 7.100625 9.047625 8.289779 6.104466 45 H 4.840821 5.516264 7.327617 6.660280 4.593793 46 H 5.801179 6.883672 8.467689 6.402268 4.063371 47 H 5.364421 6.971573 8.879739 7.572549 5.181437 48 H 6.698139 8.114715 9.932966 8.106995 5.719538 41 42 43 44 45 41 H 0.000000 42 H 4.291448 0.000000 43 H 4.953934 2.522032 0.000000 44 H 4.478383 5.991553 4.537343 0.000000 45 H 4.566406 7.200656 6.088847 1.771901 0.000000 46 H 3.497286 6.386099 6.046766 4.768635 4.412194 47 H 4.901117 6.869730 5.976089 4.907895 4.823019 48 H 3.565327 5.127080 4.530376 4.413069 4.737314 46 47 48 46 H 0.000000 47 H 1.775330 0.000000 48 H 1.775038 1.770744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292335 0.0725289 0.0656043 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.3942092650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.002825 0.004735 -0.006980 Rot= 1.000000 -0.000213 0.000076 0.000135 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3459 3384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3132 1506. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20985279 A.U. after 9 cycles NFock= 9 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 0.000104920 -0.000031919 0.000027709 2 9 -0.000051868 0.000140623 0.000037738 3 9 -0.000100747 0.000036215 0.000051906 4 8 -0.000077936 0.000166478 -0.000188969 5 7 -0.000208502 -0.000291262 -0.000015395 6 7 -0.000001342 0.000224726 -0.000155659 7 7 -0.000147150 -0.000067923 0.000206156 8 7 -0.000094722 -0.000217335 0.000146863 9 7 0.000075334 -0.000073023 -0.000191018 10 6 0.000388673 -0.000027313 0.000031816 11 6 -0.000032395 0.000137233 -0.000090576 12 6 0.000044915 0.000199806 0.000035105 13 6 0.000229166 -0.000201625 0.000141821 14 6 0.000034125 -0.000043871 0.000096270 15 6 -0.000069203 -0.000002262 -0.000004667 16 6 -0.000184754 0.000023803 -0.000028169 17 6 -0.000021446 -0.000031487 0.000128365 18 6 -0.000075756 0.000077669 -0.000030790 19 6 -0.000212117 0.000155396 0.000363982 20 6 -0.000026228 0.000015772 -0.000007296 21 6 0.000030839 -0.000033886 0.000104452 22 6 -0.000128821 0.000050735 0.000023487 23 6 0.000207823 -0.000112428 -0.000219946 24 6 -0.000096509 0.000049004 -0.000065703 25 6 0.000110360 -0.000042665 -0.000043552 26 6 0.000078978 0.000054945 -0.000047047 27 6 -0.000013242 0.000007830 0.000049608 28 6 0.000144417 -0.000052785 -0.000156228 29 6 -0.000031883 0.000034655 0.000041497 30 6 -0.000010278 0.000004567 0.000037347 31 6 0.000084155 -0.000095379 -0.000127296 32 1 0.000021544 0.000003184 0.000020461 33 1 -0.000002750 -0.000034979 -0.000019095 34 1 0.000054257 0.000060458 -0.000140842 35 1 0.000025739 -0.000087323 0.000000716 36 1 -0.000016707 -0.000005177 0.000014003 37 1 0.000005701 -0.000007127 0.000019572 38 1 -0.000014471 -0.000001857 0.000021768 39 1 0.000024432 -0.000011904 -0.000025540 40 1 0.000009415 -0.000009407 0.000003500 41 1 -0.000018571 0.000004099 0.000027722 42 1 0.000015240 -0.000006320 -0.000004865 43 1 -0.000009885 0.000000767 0.000008141 44 1 -0.000031256 -0.000001903 -0.000048216 45 1 -0.000058222 0.000033301 -0.000014130 46 1 0.000016977 0.000011980 0.000008039 47 1 0.000025310 0.000018307 0.000005569 48 1 0.000004438 -0.000020395 -0.000028612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388673 RMS 0.000100784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513331 RMS 0.000092079 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= -3.07D-05 DEPred=-3.46D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 1.7838D-01 1.5111D-01 Trust test= 8.88D-01 RLast= 5.04D-02 DXMaxT set to 1.51D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00312 0.00604 0.00715 0.00763 Eigenvalues --- 0.01075 0.01168 0.01293 0.01482 0.01633 Eigenvalues --- 0.01704 0.01743 0.01791 0.01960 0.01994 Eigenvalues --- 0.02069 0.02071 0.02131 0.02138 0.02160 Eigenvalues --- 0.02169 0.02173 0.02176 0.02201 0.02204 Eigenvalues --- 0.02210 0.02226 0.02230 0.02243 0.02248 Eigenvalues --- 0.02259 0.02264 0.02264 0.02377 0.02459 Eigenvalues --- 0.02494 0.02524 0.03253 0.04172 0.04496 Eigenvalues --- 0.05026 0.05390 0.05525 0.05585 0.05612 Eigenvalues --- 0.05907 0.06824 0.07310 0.09601 0.12718 Eigenvalues --- 0.15650 0.15852 0.15990 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16041 0.16150 0.16731 Eigenvalues --- 0.18066 0.18733 0.20687 0.21893 0.21975 Eigenvalues --- 0.22358 0.22843 0.23224 0.23531 0.23638 Eigenvalues --- 0.23815 0.24077 0.24543 0.24911 0.24969 Eigenvalues --- 0.24990 0.24999 0.24999 0.25169 0.25379 Eigenvalues --- 0.26072 0.27248 0.28452 0.29047 0.29440 Eigenvalues --- 0.30331 0.31429 0.33307 0.34392 0.34444 Eigenvalues --- 0.34517 0.34578 0.34606 0.34750 0.35326 Eigenvalues --- 0.35414 0.35418 0.35448 0.35484 0.35496 Eigenvalues --- 0.35633 0.35738 0.35817 0.35858 0.35963 Eigenvalues --- 0.37298 0.38548 0.40955 0.41606 0.42346 Eigenvalues --- 0.42876 0.43029 0.44401 0.45361 0.46005 Eigenvalues --- 0.46611 0.46632 0.46874 0.46920 0.47438 Eigenvalues --- 0.47634 0.47995 0.48209 0.49341 0.51975 Eigenvalues --- 0.52203 0.53503 0.54148 0.56358 0.59291 Eigenvalues --- 0.63057 0.64133 1.25938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.65197857D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67419 0.14380 2.79050 -0.83872 -0.56735 RFO-DIIS coefs: -0.44271 -0.75971 Iteration 1 RMS(Cart)= 0.00653922 RMS(Int)= 0.00001628 Iteration 2 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28297 0.00003 0.00041 -0.00071 -0.00029 3.28268 R2 3.24022 -0.00001 -0.00014 0.00034 0.00020 3.24042 R3 2.55913 0.00010 -0.00012 0.00037 0.00026 2.55938 R4 2.54170 -0.00012 0.00010 -0.00058 -0.00048 2.54122 R5 2.65395 -0.00021 0.00005 -0.00100 -0.00095 2.65300 R6 1.84894 -0.00016 -0.00020 0.00025 0.00005 1.84899 R7 2.55215 0.00009 0.00016 -0.00012 0.00004 2.55219 R8 2.54257 0.00007 -0.00009 0.00021 0.00012 2.54269 R9 2.73333 -0.00002 0.00030 -0.00094 -0.00063 2.73270 R10 2.49776 0.00005 -0.00004 0.00010 0.00006 2.49782 R11 2.56662 -0.00004 0.00013 -0.00026 -0.00013 2.56650 R12 2.49912 0.00009 0.00023 -0.00042 -0.00020 2.49893 R13 2.46610 0.00009 -0.00002 0.00012 0.00010 2.46621 R14 2.60538 0.00005 0.00016 -0.00020 -0.00004 2.60534 R15 2.19817 -0.00004 0.00011 -0.00024 -0.00013 2.19804 R16 2.04454 0.00003 0.00004 0.00000 0.00004 2.04459 R17 2.04287 0.00000 -0.00006 0.00014 0.00007 2.04294 R18 2.93681 0.00011 0.00028 -0.00058 -0.00030 2.93651 R19 2.06184 0.00004 -0.00016 0.00027 0.00011 2.06195 R20 2.06209 -0.00002 -0.00017 0.00033 0.00016 2.06225 R21 2.95861 0.00043 0.00042 -0.00111 -0.00069 2.95792 R22 2.88125 0.00012 0.00008 -0.00013 -0.00005 2.88120 R23 2.89978 0.00001 -0.00007 -0.00004 -0.00011 2.89967 R24 2.84275 0.00032 0.00030 -0.00019 0.00010 2.84285 R25 2.06633 -0.00007 -0.00017 0.00031 0.00014 2.06648 R26 2.06446 0.00001 0.00001 -0.00001 0.00000 2.06446 R27 2.06553 -0.00003 -0.00011 0.00012 0.00001 2.06554 R28 2.06485 0.00002 0.00006 0.00001 0.00007 2.06492 R29 2.59238 -0.00005 -0.00004 -0.00001 -0.00006 2.59232 R30 2.04201 0.00002 0.00005 -0.00005 0.00000 2.04201 R31 2.77679 -0.00001 0.00003 -0.00011 -0.00009 2.77670 R32 2.70051 -0.00002 -0.00025 0.00040 0.00015 2.70066 R33 2.65156 0.00008 0.00024 -0.00034 -0.00010 2.65145 R34 2.65041 0.00008 0.00034 -0.00048 -0.00013 2.65028 R35 2.61786 -0.00010 -0.00008 -0.00005 -0.00013 2.61773 R36 2.05041 0.00000 -0.00005 0.00012 0.00007 2.05048 R37 2.65081 0.00010 0.00028 -0.00034 -0.00006 2.65075 R38 2.04961 0.00002 0.00001 0.00005 0.00005 2.04966 R39 2.64918 0.00005 0.00019 -0.00026 -0.00007 2.64910 R40 2.61966 -0.00008 -0.00012 0.00006 -0.00006 2.61961 R41 2.04984 0.00003 0.00004 0.00001 0.00005 2.04989 R42 2.04886 -0.00000 -0.00002 0.00006 0.00004 2.04890 R43 2.63801 -0.00001 0.00012 -0.00024 -0.00012 2.63789 R44 2.63956 0.00004 -0.00006 0.00009 0.00003 2.63959 R45 2.62019 0.00007 0.00003 0.00010 0.00012 2.62032 R46 2.04613 -0.00000 0.00002 -0.00002 0.00000 2.04613 R47 2.61976 0.00001 0.00012 -0.00011 0.00000 2.61976 R48 2.62943 -0.00001 -0.00010 0.00017 0.00007 2.62949 R49 2.04875 0.00000 0.00004 -0.00006 -0.00002 2.04873 R50 2.61870 -0.00005 0.00006 -0.00018 -0.00012 2.61858 R51 2.04927 0.00000 -0.00003 0.00006 0.00003 2.04930 A1 1.56408 0.00018 0.00015 0.00008 0.00024 1.56431 A2 1.85472 0.00005 -0.00069 -0.00110 -0.00179 1.85293 A3 1.91370 -0.00015 -0.00014 -0.00024 -0.00038 1.91333 A4 2.11081 0.00017 -0.00032 0.00095 0.00062 2.11144 A5 2.25815 -0.00002 0.00044 -0.00064 -0.00021 2.25794 A6 1.78723 0.00024 0.00035 0.00030 0.00065 1.78788 A7 1.78440 0.00019 0.00022 0.00042 0.00064 1.78503 A8 1.96080 0.00008 -0.00009 0.00028 0.00020 1.96100 A9 2.01082 -0.00024 -0.00037 -0.00041 -0.00079 2.01003 A10 2.12126 0.00012 0.00019 0.00021 0.00039 2.12165 A11 2.15109 0.00012 0.00019 0.00020 0.00038 2.15147 A12 1.92862 -0.00003 -0.00005 -0.00007 -0.00012 1.92850 A13 2.14613 -0.00000 -0.00021 0.00019 -0.00003 2.14610 A14 2.20836 0.00004 0.00028 -0.00010 0.00016 2.20852 A15 1.96870 0.00004 -0.00036 0.00003 -0.00033 1.96838 A16 1.89825 -0.00002 0.00046 -0.00031 0.00016 1.89841 A17 1.85755 0.00002 -0.00001 0.00046 0.00045 1.85800 A18 1.92986 -0.00003 0.00022 -0.00080 -0.00058 1.92928 A19 1.91192 -0.00001 0.00000 0.00025 0.00025 1.91217 A20 1.89495 -0.00000 -0.00034 0.00043 0.00010 1.89506 A21 1.91653 0.00009 0.00021 0.00033 0.00053 1.91706 A22 1.92561 0.00012 -0.00021 -0.00067 -0.00089 1.92472 A23 1.87287 -0.00017 -0.00028 0.00036 0.00009 1.87296 A24 1.90642 -0.00005 0.00017 -0.00018 -0.00001 1.90641 A25 1.91554 -0.00005 -0.00015 0.00017 0.00002 1.91556 A26 1.92670 0.00005 0.00026 0.00001 0.00027 1.92697 A27 1.94771 -0.00015 -0.00031 -0.00027 -0.00060 1.94711 A28 1.92714 0.00051 0.00023 -0.00114 -0.00092 1.92622 A29 1.88445 -0.00013 0.00032 -0.00008 0.00025 1.88470 A30 1.91073 -0.00020 0.00059 -0.00048 0.00007 1.91080 A31 1.90218 0.00011 -0.00032 0.00081 0.00049 1.90267 A32 1.89041 -0.00014 -0.00048 0.00125 0.00077 1.89119 A33 1.92498 -0.00004 0.00014 -0.00083 -0.00069 1.92429 A34 1.92581 -0.00001 -0.00022 0.00061 0.00039 1.92620 A35 1.93083 0.00005 0.00001 0.00010 0.00010 1.93092 A36 1.89625 0.00002 0.00005 0.00009 0.00014 1.89640 A37 1.89625 -0.00001 0.00017 -0.00031 -0.00016 1.89609 A38 1.88881 -0.00001 -0.00010 0.00034 0.00023 1.88904 A39 1.98202 -0.00020 -0.00013 -0.00008 -0.00024 1.98178 A40 2.14304 -0.00014 -0.00057 0.00153 0.00090 2.14394 A41 2.15780 0.00034 0.00084 -0.00142 -0.00064 2.15716 A42 1.92861 -0.00013 -0.00016 -0.00005 -0.00022 1.92839 A43 2.10548 0.00006 0.00014 0.00000 0.00014 2.10562 A44 2.24884 0.00007 0.00003 0.00003 0.00006 2.24890 A45 1.98917 0.00008 0.00026 -0.00023 0.00002 1.98919 A46 2.08917 -0.00005 -0.00008 0.00007 -0.00001 2.08916 A47 2.20476 -0.00002 -0.00018 0.00017 -0.00000 2.20476 A48 2.11490 0.00001 -0.00005 -0.00006 -0.00011 2.11478 A49 2.09388 -0.00004 -0.00013 0.00024 0.00011 2.09400 A50 2.07441 0.00003 0.00019 -0.00019 0.00000 2.07441 A51 2.10887 -0.00001 -0.00012 0.00017 0.00005 2.10893 A52 2.09850 0.00003 0.00021 -0.00032 -0.00012 2.09838 A53 2.07566 -0.00002 -0.00008 0.00014 0.00006 2.07572 A54 2.09037 -0.00002 -0.00018 0.00027 0.00009 2.09046 A55 2.09907 0.00000 -0.00018 0.00036 0.00018 2.09925 A56 2.09370 0.00002 0.00036 -0.00063 -0.00026 2.09344 A57 2.09419 -0.00010 -0.00019 0.00005 -0.00015 2.09405 A58 2.09538 0.00008 -0.00021 0.00061 0.00040 2.09578 A59 2.09361 0.00003 0.00041 -0.00066 -0.00025 2.09335 A60 2.09006 0.00000 -0.00030 0.00056 0.00026 2.09032 A61 2.09365 0.00001 0.00036 -0.00064 -0.00028 2.09337 A62 2.09947 -0.00001 -0.00006 0.00008 0.00002 2.09949 A63 2.10902 -0.00003 0.00001 -0.00016 -0.00015 2.10887 A64 2.08317 0.00003 0.00013 -0.00010 0.00003 2.08320 A65 2.09096 0.00000 -0.00014 0.00026 0.00012 2.09108 A66 2.10019 -0.00009 0.00016 -0.00014 -0.00000 2.10019 A67 2.14110 0.00012 0.00002 -0.00018 -0.00018 2.14092 A68 2.04181 -0.00003 -0.00013 0.00031 0.00017 2.04199 A69 2.09488 0.00003 0.00008 -0.00014 -0.00006 2.09482 A70 2.08715 -0.00005 0.00007 -0.00038 -0.00032 2.08683 A71 2.10116 0.00002 -0.00013 0.00052 0.00038 2.10154 A72 2.06945 0.00003 -0.00002 0.00023 0.00021 2.06966 A73 2.07631 0.00001 0.00010 -0.00018 -0.00008 2.07622 A74 2.13743 -0.00004 -0.00008 -0.00006 -0.00013 2.13730 A75 2.06181 0.00002 0.00005 0.00010 0.00015 2.06196 A76 2.10186 -0.00003 0.00000 -0.00025 -0.00025 2.10161 A77 2.11951 0.00001 -0.00005 0.00015 0.00010 2.11961 A78 2.08278 0.00001 -0.00004 -0.00001 -0.00005 2.08272 A79 2.11896 0.00001 -0.00004 0.00018 0.00014 2.11910 A80 2.08145 -0.00002 0.00009 -0.00017 -0.00009 2.08136 A81 2.08287 0.00006 -0.00006 -0.00002 -0.00008 2.08279 A82 2.05265 -0.00008 -0.00007 0.00023 0.00016 2.05281 A83 2.14766 0.00002 0.00013 -0.00021 -0.00008 2.14758 A84 3.13631 0.00045 0.00172 0.01298 0.01469 3.15101 A85 3.14053 0.00009 0.00068 0.00405 0.00473 3.14526 D1 0.00105 0.00002 0.00021 0.00129 0.00150 0.00255 D2 3.11601 -0.00002 0.00025 0.00234 0.00256 3.11857 D3 0.00680 -0.00002 0.00003 -0.00111 -0.00108 0.00571 D4 -3.11249 0.00000 -0.00012 -0.00043 -0.00055 -3.11304 D5 1.27642 0.00006 -0.00057 0.00003 -0.00054 1.27588 D6 -0.82583 -0.00001 -0.00076 0.00046 -0.00030 -0.82613 D7 -2.92561 -0.00005 -0.00079 0.00062 -0.00017 -2.92578 D8 0.00252 -0.00002 0.00003 -0.00051 -0.00049 0.00203 D9 3.11252 0.00000 -0.00099 0.00163 0.00067 3.11319 D10 -0.00284 -0.00002 -0.00032 -0.00014 -0.00047 -0.00331 D11 -3.13228 0.00000 0.00056 -0.00170 -0.00115 -3.13344 D12 -3.10937 -0.00005 0.00076 -0.00255 -0.00177 -3.11114 D13 0.04437 -0.00003 0.00165 -0.00411 -0.00246 0.04191 D14 -1.56663 -0.00000 -0.00104 0.00117 0.00013 -1.56650 D15 2.56895 0.00003 -0.00140 0.00239 0.00098 2.56994 D16 0.53041 0.00003 -0.00125 0.00180 0.00055 0.53096 D17 1.53646 0.00003 -0.00225 0.00379 0.00155 1.53801 D18 -0.61114 0.00006 -0.00262 0.00502 0.00240 -0.60874 D19 -2.64968 0.00006 -0.00247 0.00442 0.00196 -2.64772 D20 -0.00148 0.00006 0.00028 0.00102 0.00131 -0.00017 D21 3.13349 -0.00001 -0.00020 -0.00015 -0.00036 3.13314 D22 -0.00014 -0.00007 -0.00047 -0.00111 -0.00158 -0.00172 D23 -3.13499 0.00000 0.00002 0.00009 0.00011 -3.13487 D24 0.00178 0.00005 0.00046 0.00070 0.00117 0.00294 D25 3.13068 0.00003 -0.00045 0.00234 0.00188 3.13257 D26 -0.00865 -0.00002 -0.00040 -0.00110 -0.00148 -0.01013 D27 -3.12335 0.00003 -0.00034 -0.00221 -0.00258 -3.12593 D28 0.01420 0.00001 0.00042 0.00022 0.00063 0.01484 D29 -3.14011 -0.00001 0.00017 0.00120 0.00137 -3.13874 D30 0.92287 -0.00009 0.00018 0.00129 0.00147 0.92434 D31 3.03670 0.00009 0.00013 0.00056 0.00069 3.03740 D32 -1.13194 0.00009 0.00047 0.00056 0.00103 -1.13090 D33 3.05276 -0.00011 0.00069 0.00034 0.00102 3.05379 D34 -1.11659 0.00007 0.00065 -0.00040 0.00025 -1.11634 D35 0.99796 0.00007 0.00099 -0.00040 0.00059 0.99855 D36 -1.14265 -0.00014 0.00041 0.00053 0.00094 -1.14171 D37 0.97118 0.00004 0.00037 -0.00020 0.00017 0.97135 D38 3.08573 0.00004 0.00071 -0.00020 0.00051 3.08624 D39 -1.06186 0.00010 0.00243 0.00121 0.00364 -1.05822 D40 1.06752 0.00010 0.00305 -0.00039 0.00267 1.07020 D41 3.13124 0.00014 0.00281 0.00042 0.00323 3.13448 D42 3.11302 -0.00006 0.00222 0.00133 0.00355 3.11657 D43 -1.04078 -0.00006 0.00284 -0.00027 0.00258 -1.03820 D44 1.02294 -0.00002 0.00260 0.00055 0.00314 1.02608 D45 1.00527 0.00001 0.00213 0.00124 0.00336 1.00863 D46 3.13465 0.00000 0.00275 -0.00036 0.00239 3.13705 D47 -1.08481 0.00005 0.00251 0.00045 0.00296 -1.08186 D48 -0.01413 0.00008 0.00033 -0.00157 -0.00123 -0.01536 D49 3.14153 0.00009 -0.00028 -0.00063 -0.00091 3.14062 D50 2.06767 0.00006 0.00034 -0.00088 -0.00053 2.06713 D51 -1.05986 0.00007 -0.00028 0.00007 -0.00022 -1.06007 D52 -2.11322 -0.00000 0.00062 -0.00098 -0.00036 -2.11358 D53 1.04244 0.00001 0.00001 -0.00004 -0.00004 1.04240 D54 1.00737 0.00020 0.00091 -0.00244 -0.00153 1.00585 D55 3.10253 0.00019 0.00093 -0.00247 -0.00154 3.10099 D56 -1.09101 0.00020 0.00064 -0.00158 -0.00094 -1.09195 D57 -1.13144 -0.00021 0.00046 -0.00048 -0.00001 -1.13144 D58 0.96372 -0.00022 0.00048 -0.00051 -0.00002 0.96370 D59 3.05336 -0.00021 0.00019 0.00038 0.00058 3.05394 D60 3.08697 0.00001 0.00091 -0.00219 -0.00127 3.08570 D61 -1.10106 0.00000 0.00093 -0.00221 -0.00129 -1.10235 D62 0.98858 0.00002 0.00064 -0.00132 -0.00069 0.98789 D63 2.38071 -0.00002 0.00143 -0.00034 0.00110 2.38181 D64 -0.79020 -0.00008 0.00143 0.00085 0.00227 -0.78793 D65 -1.75145 -0.00001 0.00154 -0.00177 -0.00023 -1.75167 D66 1.36083 -0.00007 0.00153 -0.00058 0.00095 1.36178 D67 0.32065 -0.00008 0.00119 -0.00033 0.00086 0.32151 D68 -2.85026 -0.00013 0.00118 0.00085 0.00203 -2.84823 D69 -0.01314 0.00001 -0.00025 0.00076 0.00051 -0.01263 D70 -3.14101 0.00003 0.00002 -0.00031 -0.00029 -3.14130 D71 3.10381 -0.00001 -0.00009 0.00001 -0.00008 3.10373 D72 -0.02407 0.00001 0.00018 -0.00105 -0.00088 -0.02494 D73 2.85967 0.00002 -0.00023 0.00001 -0.00022 2.85945 D74 -0.28235 0.00001 -0.00021 0.00031 0.00009 -0.28226 D75 -0.29635 -0.00000 -0.00051 0.00113 0.00062 -0.29573 D76 2.84481 -0.00001 -0.00049 0.00142 0.00093 2.84574 D77 3.13113 -0.00001 -0.00004 0.00029 0.00024 3.13138 D78 -0.02963 -0.00001 0.00018 -0.00026 -0.00008 -0.02971 D79 -0.01003 -0.00000 -0.00005 -0.00000 -0.00006 -0.01010 D80 3.11239 0.00000 0.00016 -0.00055 -0.00038 3.11200 D81 -3.13427 0.00001 -0.00000 -0.00027 -0.00027 -3.13454 D82 -0.00151 0.00001 -0.00010 -0.00003 -0.00013 -0.00165 D83 0.00690 -0.00000 0.00001 0.00001 0.00003 0.00693 D84 3.13966 -0.00001 -0.00008 0.00026 0.00017 3.13983 D85 0.00637 0.00000 0.00009 -0.00001 0.00008 0.00645 D86 3.13819 0.00000 0.00014 -0.00023 -0.00010 3.13808 D87 -3.11630 -0.00000 -0.00014 0.00054 0.00040 -3.11590 D88 0.01552 -0.00000 -0.00009 0.00031 0.00022 0.01573 D89 3.13826 0.00000 -0.00002 -0.00014 -0.00015 3.13811 D90 0.00053 -0.00000 -0.00007 0.00001 -0.00006 0.00047 D91 0.00642 0.00000 -0.00005 0.00008 0.00003 0.00645 D92 -3.13131 -0.00000 -0.00011 0.00023 0.00012 -3.13120 D93 -3.14134 -0.00000 -0.00003 0.00015 0.00012 -3.14122 D94 0.00397 -0.00000 0.00009 -0.00014 -0.00005 0.00392 D95 -0.00361 0.00000 0.00003 -0.00000 0.00003 -0.00358 D96 -3.14148 0.00000 0.00015 -0.00029 -0.00015 3.14155 D97 -0.00017 0.00000 -0.00000 -0.00001 -0.00001 -0.00018 D98 -3.13289 0.00001 0.00011 -0.00025 -0.00015 -3.13304 D99 3.13769 -0.00000 -0.00013 0.00028 0.00016 3.13785 D100 0.00497 0.00000 -0.00002 0.00004 0.00002 0.00499 D101 -3.12786 -0.00001 -0.00018 0.00027 0.00009 -3.12777 D102 0.01423 0.00001 0.00009 -0.00046 -0.00037 0.01386 D103 0.00044 -0.00002 0.00041 -0.00062 -0.00022 0.00023 D104 -3.14065 -0.00001 0.00067 -0.00136 -0.00067 -3.14133 D105 -0.01219 0.00006 0.00047 -0.00092 -0.00046 -0.01265 D106 3.12856 -0.00001 0.00003 -0.00007 -0.00005 3.12850 D107 -3.14016 0.00007 -0.00015 -0.00001 -0.00015 -3.14031 D108 0.00059 0.00000 -0.00059 0.00084 0.00026 0.00085 D109 3.14063 0.00001 -0.00013 0.00013 0.00000 3.14063 D110 -0.00114 0.00002 -0.00001 0.00019 0.00018 -0.00096 D111 -0.00146 -0.00000 -0.00042 0.00087 0.00046 -0.00100 D112 3.13995 0.00001 -0.00030 0.00093 0.00064 3.14059 D113 -3.14100 0.00000 -0.00011 0.00013 0.00002 -3.14098 D114 0.00060 -0.00000 0.00005 0.00007 0.00012 0.00072 D115 0.00077 -0.00000 -0.00023 0.00007 -0.00016 0.00062 D116 -3.14082 -0.00001 -0.00007 0.00001 -0.00006 -3.14087 D117 0.00026 -0.00001 0.00006 0.00012 0.00018 0.00044 D118 -3.14056 -0.00002 0.00009 0.00013 0.00021 -3.14035 D119 -3.14134 -0.00000 -0.00011 0.00018 0.00008 -3.14126 D120 0.00103 -0.00001 -0.00009 0.00020 0.00011 0.00114 D121 3.13981 -0.00006 -0.00008 0.00024 0.00016 3.13996 D122 -0.00095 0.00001 0.00036 -0.00060 -0.00024 -0.00120 D123 -0.00255 -0.00005 -0.00010 0.00023 0.00013 -0.00242 D124 3.13988 0.00002 0.00034 -0.00061 -0.00027 3.13961 Item Value Threshold Converged? Maximum Force 0.000513 0.000002 NO RMS Force 0.000092 0.000001 NO Maximum Displacement 0.026319 0.000006 NO RMS Displacement 0.006545 0.000004 NO Predicted change in Energy=-2.479823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979982 7.947408 6.684962 2 9 0 -1.997193 10.819670 2.795362 3 9 0 2.388770 9.359016 -0.039912 4 8 0 1.070657 8.412174 4.473862 5 7 0 1.117625 11.188912 5.104449 6 7 0 2.120204 10.908301 5.964742 7 7 0 2.711173 12.602144 4.586304 8 7 0 -0.495575 7.381995 6.484418 9 7 0 3.793216 4.257013 11.969398 10 6 0 3.049115 11.780654 5.613664 11 6 0 1.487670 12.195724 4.292132 12 6 0 -0.110701 10.425914 5.118627 13 6 0 -0.061347 9.188699 4.179702 14 6 0 -1.364327 8.343017 4.372366 15 6 0 -1.387563 7.123112 3.441881 16 6 0 -1.485963 7.886885 5.800752 17 6 0 -2.192625 7.253418 8.040996 18 6 0 -0.869069 7.024397 7.762466 19 6 0 2.998252 4.731786 11.265448 20 6 0 0.124106 6.441144 8.674859 21 6 0 -0.109626 6.375492 10.056784 22 6 0 0.826376 5.813241 10.909237 23 6 0 2.027680 5.308918 10.389485 24 6 0 2.276660 5.376056 9.011561 25 6 0 1.330890 5.937612 8.167864 26 6 0 0.066202 9.646102 2.730868 27 6 0 1.183025 9.287483 1.974122 28 6 0 1.300341 9.720676 0.662149 29 6 0 0.339023 10.510474 0.050626 30 6 0 -0.779900 10.875311 0.792978 31 6 0 -0.895082 10.442641 2.104341 32 1 0 4.002085 11.829219 6.123666 33 1 0 0.842878 12.598815 3.523699 34 1 0 0.881599 7.966105 5.323940 35 1 0 -2.219912 8.983663 4.141373 36 1 0 -2.742439 7.036197 8.945529 37 1 0 -1.023541 6.783171 10.476220 38 1 0 0.637824 5.770098 11.976484 39 1 0 3.205665 4.986090 8.609609 40 1 0 1.519284 5.982692 7.101077 41 1 0 1.953880 8.670553 2.418598 42 1 0 0.464239 10.829973 -0.977774 43 1 0 -1.564715 11.490715 0.367115 44 1 0 -0.935962 11.083874 4.841841 45 1 0 -0.258552 10.097177 6.148676 46 1 0 -0.509405 6.497243 3.616824 47 1 0 -2.284611 6.524919 3.621324 48 1 0 -1.389707 7.437118 2.395263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.934039 0.000000 3 F 8.720095 5.423003 0.000000 4 O 4.638173 4.245598 4.796674 0.000000 5 N 5.458548 3.894909 5.606137 2.847828 0.000000 6 N 5.941170 5.196709 6.207114 3.091104 1.350560 7 N 7.645925 5.343538 5.658948 4.501087 2.192053 8 N 2.555814 5.261331 7.402360 2.748943 4.358824 9 N 9.349893 12.679127 13.123507 8.992261 10.116202 10 C 7.224366 5.859312 6.185734 4.069411 2.083294 11 C 6.613148 4.034614 5.255996 3.810797 1.345534 12 C 4.102337 3.018519 5.830621 2.422081 1.446081 13 C 4.041727 2.885129 4.882338 1.403906 2.499197 14 C 2.848675 3.003544 5.881002 2.438079 3.846446 15 C 3.705784 3.801865 5.602039 2.961337 5.056761 16 C 1.737119 4.230242 7.161988 2.927947 4.262263 17 C 1.714754 6.346102 9.524903 4.971536 5.921923 18 C 2.543406 6.352077 8.771605 4.062435 5.324959 19 C 8.189039 11.565430 12.230858 7.961566 9.120809 20 C 3.982949 7.631506 9.465194 4.735957 6.022973 21 C 4.698835 8.720200 10.820660 6.058892 7.014327 22 C 6.073511 9.943432 11.614536 6.944651 7.916958 23 C 6.764747 10.209735 11.194016 6.748384 7.958274 24 C 6.297396 9.302682 9.889676 5.591348 7.099168 25 C 4.982158 7.985888 8.955038 4.453856 6.083268 26 C 5.272538 2.374663 3.626839 2.359987 3.019874 27 C 6.427942 3.624337 2.348461 2.650941 3.663148 28 C 7.598678 4.078250 1.344754 4.036593 4.682215 29 C 7.848535 3.617607 2.352768 4.950067 5.158258 30 C 6.937467 2.344023 3.610169 4.800054 4.720989 31 C 5.617392 1.354368 4.068875 3.688029 3.688978 32 H 8.008294 6.934561 6.833329 4.794927 3.125525 33 H 6.800251 3.429553 5.058201 4.299146 2.135903 34 H 4.094452 4.777446 5.743054 0.978444 3.238885 35 H 2.849802 2.287416 6.234098 3.356337 4.114583 36 H 2.448856 7.259106 10.604855 6.035630 6.848287 37 H 4.422302 8.731375 11.351999 6.562593 7.269874 38 H 6.769742 10.804374 12.662539 7.966006 8.764623 39 H 7.122914 9.741964 9.726459 5.779335 7.424356 40 H 4.927134 7.368931 7.946653 3.606371 5.590401 41 H 6.562605 4.513495 2.589861 2.251878 3.775613 42 H 8.881968 4.505032 2.597522 5.994484 6.127740 43 H 7.380595 2.556115 4.509972 5.769573 5.452373 44 H 4.172832 2.320365 6.153088 3.361534 2.072972 45 H 3.509315 3.845723 6.771397 2.722322 2.043565 46 H 4.197642 4.644533 5.473653 2.626418 5.183822 47 H 3.448607 4.382888 6.578544 3.942890 5.960512 48 H 4.603356 3.459881 4.888829 3.365219 5.263303 6 7 8 9 10 6 N 0.000000 7 N 2.262396 0.000000 8 N 4.421221 6.413737 0.000000 9 N 9.115619 11.194736 7.631792 0.000000 10 C 1.321790 1.358131 5.715876 9.876954 0.000000 11 C 2.203447 1.322374 5.649014 11.281804 2.087305 12 C 2.434245 3.603098 3.358415 10.011443 3.473445 13 C 3.301903 4.416310 2.960481 9.992925 4.295282 14 C 4.610672 5.898782 2.477712 10.050402 5.730326 15 C 5.744295 6.937517 3.181147 10.381404 6.789216 16 C 4.707472 6.428413 1.305060 8.893701 5.980248 17 C 6.022416 8.036852 2.306392 7.761513 7.339185 18 C 5.220371 7.349653 1.378688 6.862478 6.526216 19 C 8.186440 10.326467 6.487580 1.163152 9.035032 20 C 5.593267 7.833716 2.463176 5.393217 6.814466 21 C 6.501025 8.755242 3.731462 4.835104 7.676897 22 C 7.216763 9.466844 4.877250 3.513962 8.282130 23 C 7.137227 9.345331 5.090581 2.592248 8.107722 24 C 6.317699 8.484577 4.253884 3.507278 7.291177 25 C 5.494044 7.690822 2.873362 4.831059 6.604345 26 C 4.033610 4.379120 4.419379 11.326225 4.665254 27 C 4.407992 4.488396 5.176036 11.490182 4.790037 28 C 5.495463 5.068757 6.526374 12.803122 5.640853 29 C 6.189316 5.529426 7.202611 13.895840 6.317068 30 C 5.929489 5.436807 6.684055 13.770535 6.222542 31 C 4.920517 4.881461 5.358380 12.552351 5.446312 32 H 2.101148 2.151128 6.335368 9.568413 1.081949 33 H 3.232350 2.149341 6.145935 12.231925 3.147193 34 H 3.255962 5.038284 1.893278 8.148435 4.396914 35 H 5.085815 6.132452 3.320924 10.944264 6.144383 36 H 6.893735 8.928857 3.350380 7.718966 8.194711 37 H 6.874102 9.082932 4.070851 5.640231 8.075012 38 H 8.046094 10.275718 5.834860 3.499425 9.078908 39 H 6.576180 8.627618 4.894484 3.487829 7.427402 40 H 5.090579 7.180657 2.529422 5.643518 6.178119 41 H 4.196465 4.553005 4.918445 10.680838 4.591375 42 H 7.137709 6.256857 8.276117 14.896818 7.143699 43 H 6.726906 6.109013 7.446209 14.684919 6.992694 44 H 3.260656 3.958792 4.073807 10.944096 4.118501 45 H 2.519968 4.187497 2.746109 9.187228 3.749799 46 H 5.646680 6.970067 3.001012 9.659021 6.675692 47 H 6.641389 7.926014 3.483179 10.572310 7.748600 48 H 6.091779 6.949487 4.186132 11.341950 6.994823 11 12 13 14 15 11 C 0.000000 12 C 2.523908 0.000000 13 C 3.384419 1.553936 0.000000 14 C 4.794129 2.543018 1.565265 0.000000 15 C 5.892477 3.917953 2.563178 1.534442 0.000000 16 C 5.448350 2.967036 2.520328 1.504373 2.481392 17 C 7.212831 4.789506 4.816352 3.915628 4.670863 18 C 6.658833 4.374394 4.262958 3.671078 4.352704 19 C 10.325666 8.937119 8.912520 8.921192 9.282350 20 C 7.360896 5.346055 5.271611 4.933963 5.489470 21 C 8.346117 6.386808 6.515870 6.144757 6.778570 22 C 9.217346 7.462307 7.580792 7.343679 7.898018 23 C 9.213979 7.651030 7.614337 7.544348 7.951376 24 C 8.330869 6.808487 6.584024 6.601649 6.892030 25 C 7.362733 5.614346 5.330415 5.239844 5.579455 26 C 3.310391 2.518093 1.524666 2.537511 2.997408 27 C 3.731466 3.585758 2.534325 3.623892 3.666980 28 C 4.397469 4.727430 3.809248 4.771175 4.658227 29 C 4.706360 5.088618 4.353924 5.126081 5.094697 30 C 4.373722 4.400117 3.851089 4.423357 4.633027 31 C 3.679298 3.114716 2.564101 3.126109 3.612593 32 H 3.132272 4.460312 5.221381 6.634684 7.641186 33 H 1.081077 2.859127 3.588433 4.868655 5.913111 34 H 4.395637 2.660352 1.921760 2.468145 3.066249 35 H 4.907772 2.735669 2.168620 1.093532 2.154935 36 H 8.134411 5.749905 5.876617 4.951848 5.668632 37 H 8.593303 6.542680 6.808709 6.309223 7.051950 38 H 10.052868 8.322687 8.541983 8.273520 8.875375 39 H 8.577350 7.264773 6.925270 7.078701 7.236713 40 H 6.818573 5.131197 4.616417 4.618680 4.810409 41 H 4.019243 3.825434 2.726005 3.864581 3.821901 42 H 5.539368 6.136769 5.437793 6.176780 6.058329 43 H 5.021937 5.081813 4.700555 5.098058 5.344298 44 H 2.722568 1.091136 2.189765 2.813575 4.225100 45 H 3.301506 1.091297 2.177403 2.730402 4.176898 46 H 6.075939 4.224788 2.785951 2.169934 1.092464 47 H 6.843837 4.710155 3.514315 2.171743 1.093037 48 H 5.875520 4.240928 2.831395 2.174910 1.092710 16 17 18 19 20 16 C 0.000000 17 C 2.432970 0.000000 18 C 2.229970 1.371798 0.000000 19 C 7.741172 6.610668 5.699397 0.000000 20 C 3.597636 2.535511 1.469368 4.230104 0.000000 21 C 4.721486 3.028703 2.502345 3.717734 1.403090 22 C 5.978590 4.406278 3.774070 2.452239 2.424849 23 C 6.328355 5.206482 4.270276 1.429127 2.800977 24 C 5.547152 4.943783 3.764688 2.452710 2.425133 25 C 4.163838 3.763323 2.487020 3.718755 1.402467 26 C 3.863709 6.246975 5.750221 10.275529 6.753231 27 C 4.871167 7.234596 6.545041 10.506101 7.356821 28 C 6.126297 8.528514 7.898782 11.840688 8.737412 29 C 6.578582 8.992422 8.548958 12.893292 9.538502 30 C 5.874267 8.224820 7.963118 12.715737 9.088625 31 C 4.532603 6.862845 6.610556 11.475967 7.760311 32 H 6.764979 7.936532 7.035632 8.821517 7.111867 33 H 5.728067 7.628467 7.209163 11.245909 8.060272 34 H 2.416398 4.164273 3.146119 7.088199 3.758718 35 H 2.120174 4.266327 4.333106 9.801028 5.701869 36 H 3.491709 1.080584 2.215693 6.606654 2.940142 37 H 4.826181 2.741935 2.728830 4.583217 2.163095 38 H 6.865197 5.069492 4.647789 2.674936 3.408070 39 H 6.189965 5.882655 4.634200 2.676037 3.408437 40 H 3.787916 4.034409 2.688274 4.592832 2.152554 41 H 4.887292 7.128333 6.263848 9.740194 6.889059 42 H 7.642871 10.059269 9.625587 13.910630 10.608998 43 H 6.520598 8.788481 8.667360 13.611666 9.867567 44 H 3.382713 5.146473 5.001387 9.853415 6.113159 45 H 2.552054 3.925363 3.524064 8.097874 4.460337 46 H 2.766643 4.793571 4.194472 8.597788 5.097862 47 H 2.691226 4.480253 4.404803 9.463436 5.598853 48 H 3.436410 5.705499 5.408167 10.259298 6.535818 21 22 23 24 25 21 C 0.000000 22 C 1.385244 0.000000 23 C 2.411711 1.402717 0.000000 24 C 2.790291 2.428091 1.401846 0.000000 25 C 2.415543 2.790184 2.411715 1.386236 0.000000 26 C 8.024765 9.063907 9.017371 7.909900 6.701736 27 C 8.687926 9.593426 9.346697 8.125321 7.043148 28 C 10.071615 10.977044 10.705778 9.462642 8.405252 29 C 10.836169 11.841070 11.696142 10.507856 9.369334 30 C 10.320647 11.425558 11.443784 10.350337 9.122788 31 C 8.966605 10.095591 10.175523 9.134546 7.875059 32 H 7.881544 8.317380 8.038022 7.277386 6.784178 33 H 9.072938 10.029479 10.083916 9.183714 8.134989 34 H 5.090422 5.986102 5.833857 4.717319 3.522010 35 H 6.800585 8.070652 8.401469 7.546702 6.172459 36 H 2.933108 4.253024 5.274708 5.286945 4.289949 37 H 1.085066 2.133181 3.389822 3.875116 3.403942 38 H 2.147191 1.084634 2.159387 3.410545 3.874789 39 H 3.875037 3.410789 2.158662 1.084753 2.148328 40 H 3.397624 3.874392 3.395006 2.142796 1.084232 41 H 8.238159 9.029200 8.651074 7.377335 6.396182 42 H 11.913573 12.907354 12.733459 11.524622 10.408121 43 H 11.053166 12.210133 12.311288 11.263732 10.003658 44 H 7.074413 8.227922 8.538714 7.764450 6.533380 45 H 5.398744 6.495546 6.792551 6.075557 4.889318 46 H 6.453506 7.445230 7.329246 6.174335 4.940834 47 H 6.794707 7.956029 8.116805 7.154002 5.838476 48 H 7.839935 8.946270 8.950718 7.840002 6.555386 26 27 28 29 30 26 C 0.000000 27 C 1.395910 0.000000 28 C 2.410033 1.386612 0.000000 29 C 2.829358 2.430614 1.386317 0.000000 30 C 2.445866 2.787360 2.382793 1.391467 0.000000 31 C 1.396810 2.381150 2.724157 2.396948 1.385692 32 H 5.636333 5.623721 6.447755 7.213801 7.224512 33 H 3.154412 3.671758 4.084290 4.083781 3.613961 34 H 3.195510 3.613610 4.998615 5.880139 5.635040 35 H 2.766707 4.045895 5.004036 5.060979 4.106546 36 H 7.302197 8.311322 9.600255 10.034207 9.222497 37 H 8.329130 9.133793 10.504540 11.155375 10.515235 38 H 10.041493 10.616802 12.002507 12.836921 12.375134 39 H 8.132130 8.162276 9.445035 10.582658 10.567279 40 H 5.884790 6.109041 7.448507 8.461837 8.307592 41 H 2.147682 1.082764 2.148251 3.405930 3.870032 42 H 3.913312 3.407290 2.149176 1.084143 2.164602 43 H 3.413182 3.871276 3.380625 2.164544 1.084442 44 H 2.743671 3.992610 4.932463 4.991003 4.057235 45 H 3.462708 4.490061 5.716107 6.141183 5.436985 46 H 3.321379 3.653523 4.732420 5.435404 5.216776 47 H 4.007620 4.729644 5.641051 5.959697 5.402740 48 H 2.666817 3.196898 3.931244 4.234542 3.841920 31 32 33 34 35 31 C 0.000000 32 H 6.485354 0.000000 33 H 3.111939 4.163255 0.000000 34 H 4.433469 5.029975 4.970349 0.000000 35 H 2.834307 7.123196 4.778235 3.471781 0.000000 36 H 7.862471 8.742115 8.555317 5.207139 5.210141 37 H 9.137647 8.346511 9.254339 5.619154 6.812030 38 H 11.029129 9.071200 10.868440 7.009866 8.937707 39 H 9.429136 7.324112 9.455307 5.007733 8.085951 40 H 7.119529 6.426626 7.551704 2.738391 5.634471 41 H 3.369813 5.282031 4.229281 3.176011 4.526205 42 H 3.390754 7.996581 4.851333 6.934518 6.067883 43 H 2.136544 8.015094 4.121700 6.555718 4.578168 44 H 2.811896 5.155863 2.682688 3.640939 2.559311 45 H 4.108670 4.599307 3.789702 2.553744 3.019290 46 H 4.242938 7.420766 6.250321 2.647016 3.063212 47 H 4.424995 8.597666 6.832490 3.873087 2.513972 48 H 3.059814 7.890689 5.735932 3.743769 2.475873 36 37 38 39 40 36 H 0.000000 37 H 2.315523 0.000000 38 H 4.713372 2.457080 0.000000 39 H 6.300454 4.959830 4.306312 0.000000 40 H 4.761739 4.300967 4.959008 2.472401 0.000000 41 H 8.205326 8.795029 10.074613 7.312377 5.416557 42 H 11.097183 12.238631 13.908461 11.557868 9.480353 43 H 9.737502 11.164580 13.128369 11.532796 9.230147 44 H 6.040472 7.088720 9.034165 8.278413 6.095444 45 H 4.833392 5.504133 7.313717 6.646820 4.582222 46 H 5.802759 6.884578 8.469285 6.404157 4.064525 47 H 5.368256 6.974711 8.883641 7.575891 5.183851 48 H 6.700494 8.115639 9.934266 8.108211 5.720338 41 42 43 44 45 41 H 0.000000 42 H 4.291558 0.000000 43 H 4.954029 2.522292 0.000000 44 H 4.477434 5.991073 4.536962 0.000000 45 H 4.565479 7.200397 6.088880 1.772081 0.000000 46 H 3.496683 6.389904 6.050541 4.766530 4.408257 47 H 4.900520 6.873236 5.980573 4.908420 4.822183 48 H 3.563913 5.130883 4.536040 4.414801 4.737461 46 47 48 46 H 0.000000 47 H 1.775428 0.000000 48 H 1.774967 1.770928 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292408 0.0726509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1253487581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.004255 -0.000303 -0.000388 Rot= 1.000000 -0.000002 0.000017 -0.000124 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3453 3378. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2807 2688. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20984505 A.U. after 8 cycles NFock= 8 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 0.000058234 0.000079786 0.000080273 2 9 0.000027193 0.000143816 -0.000031317 3 9 0.000059941 -0.000025546 -0.000028971 4 8 0.000167613 0.000109252 -0.000085137 5 7 0.000146581 0.000002619 0.000020814 6 7 0.000006078 -0.000050897 -0.000024698 7 7 0.000113936 0.000010396 -0.000083786 8 7 -0.000096576 -0.000170802 0.000188315 9 7 -0.000094226 0.000129638 0.000392981 10 6 -0.000063357 0.000067346 0.000056173 11 6 -0.000067780 0.000128688 -0.000008923 12 6 -0.000071311 0.000151101 0.000040665 13 6 0.000092542 -0.000092844 -0.000064014 14 6 -0.000172981 -0.000108944 0.000082290 15 6 -0.000065798 -0.000024994 -0.000034586 16 6 -0.000226186 -0.000089665 -0.000000026 17 6 -0.000052639 -0.000073275 0.000006805 18 6 -0.000057320 0.000074644 -0.000037581 19 6 0.000255543 -0.000293854 -0.000816358 20 6 -0.000060625 0.000026233 -0.000001432 21 6 -0.000075628 0.000013470 0.000142266 22 6 -0.000109202 0.000066188 0.000020387 23 6 -0.000185822 0.000156073 0.000374601 24 6 0.000151943 -0.000045203 -0.000084577 25 6 0.000110348 -0.000063013 -0.000020880 26 6 -0.000027612 0.000115002 -0.000028359 27 6 0.000005896 0.000029976 0.000031159 28 6 -0.000006795 0.000004126 -0.000023919 29 6 -0.000051838 0.000029346 0.000045550 30 6 -0.000022590 0.000033224 0.000005597 31 6 0.000033837 -0.000153204 -0.000078313 32 1 -0.000004856 -0.000014592 -0.000000232 33 1 0.000008138 0.000007796 0.000038072 34 1 0.000265073 -0.000015270 -0.000002820 35 1 0.000038007 -0.000164233 0.000074722 36 1 -0.000025299 -0.000007938 -0.000002142 37 1 0.000017300 -0.000030427 0.000013876 38 1 -0.000040731 0.000016029 0.000000821 39 1 0.000010055 -0.000002686 -0.000036202 40 1 0.000025586 -0.000032029 0.000027372 41 1 -0.000010628 -0.000019195 -0.000009490 42 1 0.000000042 0.000003787 -0.000013965 43 1 0.000009649 -0.000000224 -0.000002960 44 1 0.000011613 0.000010206 -0.000003081 45 1 -0.000025198 0.000071264 -0.000088928 46 1 -0.000014311 -0.000025528 -0.000019804 47 1 0.000024746 0.000039723 -0.000001318 48 1 -0.000010584 -0.000015369 -0.000008922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816358 RMS 0.000115111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855161 RMS 0.000136397 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= 7.74D-06 DEPred=-2.48D-07 R=-3.12D+01 Trust test=-3.12D+01 RLast= 2.08D-02 DXMaxT set to 7.56D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00310 0.00578 0.00731 0.00803 Eigenvalues --- 0.01014 0.01168 0.01252 0.01468 0.01592 Eigenvalues --- 0.01704 0.01771 0.01791 0.01989 0.02058 Eigenvalues --- 0.02069 0.02130 0.02137 0.02138 0.02163 Eigenvalues --- 0.02172 0.02174 0.02189 0.02203 0.02209 Eigenvalues --- 0.02227 0.02230 0.02232 0.02247 0.02251 Eigenvalues --- 0.02258 0.02263 0.02334 0.02443 0.02462 Eigenvalues --- 0.02512 0.02843 0.04135 0.04432 0.04966 Eigenvalues --- 0.05258 0.05415 0.05534 0.05611 0.05888 Eigenvalues --- 0.06657 0.06861 0.07769 0.09576 0.12700 Eigenvalues --- 0.15316 0.15783 0.15992 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16011 0.16069 0.16225 0.16765 Eigenvalues --- 0.18177 0.18655 0.20718 0.21305 0.22024 Eigenvalues --- 0.22208 0.22458 0.23011 0.23462 0.23536 Eigenvalues --- 0.23825 0.24258 0.24512 0.24847 0.24990 Eigenvalues --- 0.24999 0.25000 0.25128 0.25316 0.25680 Eigenvalues --- 0.26315 0.27284 0.28794 0.29048 0.29214 Eigenvalues --- 0.30118 0.30915 0.33347 0.34386 0.34466 Eigenvalues --- 0.34540 0.34569 0.34602 0.34755 0.35299 Eigenvalues --- 0.35355 0.35414 0.35449 0.35484 0.35494 Eigenvalues --- 0.35640 0.35761 0.35820 0.35889 0.35972 Eigenvalues --- 0.36097 0.38324 0.40993 0.41597 0.42351 Eigenvalues --- 0.42858 0.43054 0.44342 0.45396 0.46439 Eigenvalues --- 0.46614 0.46708 0.46881 0.46957 0.47435 Eigenvalues --- 0.47622 0.47995 0.48381 0.49592 0.51955 Eigenvalues --- 0.52217 0.53471 0.54190 0.56216 0.59285 Eigenvalues --- 0.63107 0.64261 1.25855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.78192868D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45282 0.68778 -0.00042 2.91063 -1.01892 RFO-DIIS coefs: -0.70036 -0.45713 -0.87441 Iteration 1 RMS(Cart)= 0.00400767 RMS(Int)= 0.00001348 Iteration 2 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28268 0.00006 0.00004 -0.00013 -0.00008 3.28260 R2 3.24042 -0.00007 -0.00005 0.00002 -0.00004 3.24038 R3 2.55938 0.00000 -0.00008 0.00003 -0.00005 2.55933 R4 2.54122 0.00007 0.00018 -0.00015 0.00003 2.54125 R5 2.65300 0.00028 0.00044 -0.00052 -0.00008 2.65292 R6 1.84899 -0.00005 -0.00004 0.00019 0.00016 1.84915 R7 2.55219 -0.00003 -0.00002 -0.00001 -0.00003 2.55216 R8 2.54269 0.00011 -0.00007 0.00005 -0.00002 2.54267 R9 2.73270 0.00019 0.00014 -0.00006 0.00008 2.73278 R10 2.49782 0.00002 -0.00001 0.00002 0.00000 2.49783 R11 2.56650 0.00003 0.00002 0.00003 0.00005 2.56654 R12 2.49893 0.00006 0.00006 -0.00004 0.00003 2.49895 R13 2.46621 0.00010 -0.00011 0.00023 0.00013 2.46634 R14 2.60534 0.00004 -0.00008 0.00015 0.00007 2.60541 R15 2.19804 0.00012 0.00002 0.00002 0.00004 2.19808 R16 2.04459 -0.00001 -0.00001 0.00002 0.00000 2.04459 R17 2.04294 -0.00003 0.00000 -0.00003 -0.00003 2.04291 R18 2.93651 0.00027 -0.00010 0.00018 0.00008 2.93659 R19 2.06195 -0.00000 0.00001 -0.00005 -0.00004 2.06191 R20 2.06225 -0.00010 0.00005 -0.00013 -0.00008 2.06217 R21 2.95792 0.00082 -0.00025 0.00045 0.00020 2.95812 R22 2.88120 0.00018 0.00010 -0.00012 -0.00002 2.88118 R23 2.89967 0.00006 0.00008 -0.00011 -0.00003 2.89965 R24 2.84285 0.00035 -0.00043 0.00067 0.00024 2.84309 R25 2.06648 -0.00014 -0.00000 -0.00012 -0.00012 2.06636 R26 2.06446 0.00000 0.00001 0.00001 0.00001 2.06447 R27 2.06554 -0.00004 0.00003 -0.00009 -0.00006 2.06548 R28 2.06492 0.00000 -0.00007 0.00012 0.00005 2.06497 R29 2.59232 -0.00002 0.00010 -0.00014 -0.00004 2.59228 R30 2.04201 0.00001 -0.00001 0.00003 0.00002 2.04203 R31 2.77670 0.00004 -0.00000 0.00001 0.00001 2.77671 R32 2.70066 -0.00008 0.00002 -0.00014 -0.00012 2.70054 R33 2.65145 0.00012 -0.00005 0.00016 0.00011 2.65157 R34 2.65028 0.00017 -0.00007 0.00025 0.00017 2.65045 R35 2.61773 -0.00004 0.00009 -0.00016 -0.00006 2.61767 R36 2.05048 -0.00002 -0.00001 -0.00001 -0.00002 2.05045 R37 2.65075 0.00017 -0.00007 0.00023 0.00016 2.65091 R38 2.04966 0.00001 -0.00003 0.00004 0.00001 2.04967 R39 2.64910 0.00005 -0.00003 0.00010 0.00007 2.64918 R40 2.61961 -0.00007 0.00007 -0.00013 -0.00007 2.61954 R41 2.04989 0.00002 -0.00004 0.00007 0.00003 2.04992 R42 2.04890 -0.00002 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63789 0.00003 0.00003 -0.00003 0.00001 2.63790 R44 2.63959 0.00005 -0.00000 0.00001 0.00001 2.63960 R45 2.62032 0.00004 -0.00006 0.00010 0.00003 2.62035 R46 2.04613 -0.00000 -0.00002 0.00005 0.00003 2.04616 R47 2.61976 0.00002 -0.00004 0.00009 0.00004 2.61980 R48 2.62949 -0.00004 0.00000 -0.00002 -0.00002 2.62947 R49 2.04873 0.00001 -0.00001 0.00002 0.00002 2.04875 R50 2.61858 -0.00001 0.00004 -0.00004 -0.00000 2.61858 R51 2.04930 -0.00001 -0.00001 -0.00000 -0.00001 2.04929 A1 1.56431 0.00012 -0.00031 0.00047 0.00017 1.56449 A2 1.85293 0.00045 0.00124 -0.00212 -0.00088 1.85205 A3 1.91333 -0.00001 0.00015 -0.00010 0.00005 1.91337 A4 2.11144 0.00000 -0.00010 0.00015 0.00005 2.11149 A5 2.25794 0.00001 -0.00005 -0.00003 -0.00009 2.25785 A6 1.78788 0.00000 -0.00025 0.00023 -0.00002 1.78785 A7 1.78503 -0.00005 -0.00022 0.00019 -0.00002 1.78502 A8 1.96100 0.00005 -0.00026 0.00030 0.00005 1.96105 A9 2.01003 0.00005 0.00028 -0.00027 0.00001 2.01004 A10 2.12165 -0.00004 -0.00013 0.00009 -0.00004 2.12161 A11 2.15147 -0.00001 -0.00014 0.00017 0.00003 2.15150 A12 1.92850 0.00001 0.00004 -0.00005 -0.00002 1.92848 A13 2.14610 -0.00000 0.00008 -0.00014 -0.00008 2.14602 A14 2.20852 -0.00000 -0.00007 0.00018 0.00010 2.20862 A15 1.96838 0.00015 0.00015 -0.00025 -0.00010 1.96828 A16 1.89841 -0.00008 -0.00022 0.00034 0.00013 1.89854 A17 1.85800 -0.00003 -0.00004 0.00020 0.00017 1.85817 A18 1.92928 -0.00002 0.00010 -0.00010 -0.00001 1.92927 A19 1.91217 -0.00003 -0.00005 0.00004 -0.00001 1.91215 A20 1.89506 0.00000 0.00005 -0.00022 -0.00017 1.89489 A21 1.91706 -0.00003 -0.00030 0.00052 0.00021 1.91727 A22 1.92472 0.00029 -0.00028 0.00018 -0.00012 1.92461 A23 1.87296 -0.00016 0.00050 -0.00073 -0.00022 1.87275 A24 1.90641 0.00003 -0.00040 0.00057 0.00016 1.90658 A25 1.91556 -0.00004 0.00009 -0.00035 -0.00026 1.91530 A26 1.92697 -0.00010 0.00043 -0.00021 0.00022 1.92718 A27 1.94711 -0.00017 0.00047 -0.00075 -0.00030 1.94681 A28 1.92622 0.00076 -0.00096 0.00101 0.00003 1.92626 A29 1.88470 -0.00020 0.00030 -0.00005 0.00025 1.88496 A30 1.91080 -0.00033 -0.00016 0.00048 0.00028 1.91108 A31 1.90267 0.00013 0.00031 -0.00044 -0.00014 1.90254 A32 1.89119 -0.00020 0.00013 -0.00026 -0.00013 1.89106 A33 1.92429 0.00005 0.00027 -0.00031 -0.00004 1.92425 A34 1.92620 -0.00004 -0.00012 0.00009 -0.00003 1.92617 A35 1.93092 0.00002 0.00002 0.00000 0.00001 1.93093 A36 1.89640 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2.07622 0.00003 -0.00000 0.00004 0.00004 2.07626 A74 2.13730 -0.00002 0.00009 -0.00012 -0.00003 2.13726 A75 2.06196 0.00001 -0.00009 0.00013 0.00004 2.06200 A76 2.10161 -0.00000 0.00011 -0.00011 -0.00000 2.10161 A77 2.11961 -0.00000 -0.00002 -0.00002 -0.00004 2.11957 A78 2.08272 0.00001 0.00004 -0.00008 -0.00004 2.08269 A79 2.11910 -0.00001 -0.00005 0.00002 -0.00003 2.11907 A80 2.08136 0.00000 0.00001 0.00006 0.00007 2.08143 A81 2.08279 0.00009 0.00003 -0.00008 -0.00006 2.08273 A82 2.05281 -0.00013 -0.00004 0.00006 0.00002 2.05283 A83 2.14758 0.00004 0.00001 0.00003 0.00004 2.14762 A84 3.15101 -0.00086 -0.00828 -0.00232 -0.01060 3.14041 A85 3.14526 -0.00022 -0.00374 0.00135 -0.00239 3.14286 D1 0.00255 -0.00004 -0.00189 0.00142 -0.00047 0.00208 D2 3.11857 -0.00012 -0.00026 0.00018 -0.00010 3.11847 D3 0.00571 0.00003 0.00133 -0.00057 0.00075 0.00646 D4 -3.11304 0.00003 0.00063 -0.00045 0.00018 -3.11286 D5 1.27588 0.00007 0.00100 -0.00014 0.00085 1.27673 D6 -0.82613 -0.00014 0.00188 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0.00294 D25 3.13257 -0.00003 -0.00073 0.00072 -0.00001 3.13255 D26 -0.01013 0.00004 0.00190 -0.00187 0.00005 -0.01008 D27 -3.12593 0.00013 0.00031 -0.00061 -0.00033 -3.12626 D28 0.01484 -0.00002 -0.00086 0.00143 0.00056 0.01540 D29 -3.13874 -0.00006 -0.00105 0.00147 0.00041 -3.13833 D30 0.92434 -0.00017 0.00063 -0.00051 0.00012 0.92445 D31 3.03740 0.00019 -0.00019 0.00039 0.00021 3.03760 D32 -1.13090 0.00006 0.00014 0.00027 0.00041 -1.13049 D33 3.05379 -0.00018 0.00053 -0.00032 0.00020 3.05399 D34 -1.11634 0.00018 -0.00029 0.00058 0.00029 -1.11605 D35 0.99855 0.00005 0.00004 0.00046 0.00050 0.99905 D36 -1.14171 -0.00021 0.00061 -0.00063 -0.00002 -1.14173 D37 0.97135 0.00015 -0.00021 0.00027 0.00007 0.97142 D38 3.08624 0.00002 0.00013 0.00015 0.00028 3.08651 D39 -1.05822 0.00005 0.00082 0.00021 0.00102 -1.05720 D40 1.07020 0.00005 0.00017 0.00100 0.00119 1.07139 D41 3.13448 0.00012 -0.00003 0.00123 0.00121 3.13568 D42 3.11657 -0.00012 0.00166 -0.00091 0.00073 3.11731 D43 -1.03820 -0.00012 0.00101 -0.00011 0.00091 -1.03729 D44 1.02608 -0.00005 0.00081 0.00012 0.00092 1.02700 D45 1.00863 -0.00002 0.00154 -0.00071 0.00081 1.00945 D46 3.13705 -0.00003 0.00089 0.00009 0.00099 3.13804 D47 -1.08186 0.00004 0.00069 0.00031 0.00100 -1.08086 D48 -0.01536 0.00017 0.00247 0.00060 0.00308 -0.01228 D49 3.14062 0.00018 0.00316 0.00020 0.00336 -3.13921 D50 2.06713 0.00002 0.00244 0.00061 0.00305 2.07019 D51 -1.06007 0.00002 0.00313 0.00021 0.00333 -1.05674 D52 -2.11358 -0.00003 0.00227 0.00096 0.00323 -2.11035 D53 1.04240 -0.00002 0.00296 0.00055 0.00351 1.04590 D54 1.00585 0.00030 -0.00069 0.00091 0.00022 1.00607 D55 3.10099 0.00030 -0.00072 0.00096 0.00023 3.10122 D56 -1.09195 0.00028 -0.00089 0.00107 0.00018 -1.09177 D57 -1.13144 -0.00032 0.00038 -0.00020 0.00019 -1.13126 D58 0.96370 -0.00032 0.00035 -0.00015 0.00020 0.96390 D59 3.05394 -0.00034 0.00018 -0.00003 0.00015 3.05409 D60 3.08570 0.00004 0.00016 0.00009 0.00026 3.08596 D61 -1.10235 0.00004 0.00013 0.00014 0.00027 -1.10208 D62 0.98789 0.00002 -0.00003 0.00026 0.00022 0.98812 D63 2.38181 -0.00005 0.00027 0.00080 0.00107 2.38288 D64 -0.78793 -0.00014 0.00206 -0.00058 0.00147 -0.78645 D65 -1.75167 0.00002 0.00004 0.00085 0.00090 -1.75078 D66 1.36178 -0.00007 0.00183 -0.00053 0.00130 1.36308 D67 0.32151 -0.00013 0.00038 0.00044 0.00082 0.32232 D68 -2.84823 -0.00022 0.00217 -0.00094 0.00122 -2.84701 D69 -0.01263 -0.00001 -0.00057 -0.00033 -0.00090 -0.01353 D70 -3.14130 0.00003 -0.00037 -0.00037 -0.00074 3.14114 D71 3.10373 -0.00002 0.00019 -0.00046 -0.00027 3.10346 D72 -0.02494 0.00002 0.00039 -0.00050 -0.00011 -0.02506 D73 2.85945 0.00003 0.00028 -0.00021 0.00007 2.85952 D74 -0.28226 0.00001 0.00020 0.00003 0.00022 -0.28203 D75 -0.29573 -0.00001 0.00007 -0.00016 -0.00010 -0.29583 D76 2.84574 -0.00003 -0.00001 0.00007 0.00006 2.84580 D77 3.13138 -0.00002 -0.00007 0.00027 0.00020 3.13157 D78 -0.02971 -0.00000 -0.00000 0.00025 0.00025 -0.02946 D79 -0.01010 0.00000 0.00001 0.00004 0.00004 -0.01005 D80 3.11200 0.00001 0.00008 0.00001 0.00009 3.11210 D81 -3.13454 0.00002 0.00010 -0.00032 -0.00022 -3.13476 D82 -0.00165 0.00001 0.00015 -0.00040 -0.00026 -0.00190 D83 0.00693 -0.00000 0.00002 -0.00009 -0.00007 0.00687 D84 3.13983 -0.00001 0.00007 -0.00017 -0.00010 3.13973 D85 0.00645 -0.00000 -0.00006 0.00006 -0.00001 0.00644 D86 3.13808 0.00001 0.00003 0.00003 0.00004 3.13813 D87 -3.11590 -0.00002 -0.00014 0.00008 -0.00006 -3.11596 D88 0.01573 -0.00000 -0.00006 0.00005 -0.00001 0.01573 D89 3.13811 0.00002 0.00012 -0.00006 0.00005 3.13817 D90 0.00047 0.00001 0.00010 -0.00010 -0.00001 0.00046 D91 0.00645 0.00001 0.00004 -0.00003 0.00000 0.00645 D92 -3.13120 -0.00001 0.00002 -0.00007 -0.00006 -3.13125 D93 -3.14122 -0.00002 -0.00009 0.00001 -0.00008 -3.14130 D94 0.00392 -0.00001 -0.00005 0.00005 -0.00000 0.00391 D95 -0.00358 -0.00001 -0.00007 0.00005 -0.00002 -0.00360 D96 3.14155 0.00001 -0.00004 0.00009 0.00006 -3.14157 D97 -0.00018 0.00000 0.00001 0.00005 0.00006 -0.00013 D98 -3.13304 0.00001 -0.00002 0.00012 0.00009 -3.13295 D99 3.13785 -0.00001 -0.00004 0.00001 -0.00002 3.13783 D100 0.00499 0.00000 -0.00007 0.00008 0.00002 0.00501 D101 -3.12777 -0.00001 0.00021 -0.00011 0.00009 -3.12769 D102 0.01386 0.00001 0.00045 -0.00009 0.00037 0.01423 D103 0.00023 -0.00001 -0.00044 0.00027 -0.00017 0.00005 D104 -3.14133 0.00001 -0.00020 0.00029 0.00011 -3.14122 D105 -0.01265 0.00007 0.00012 0.00048 0.00059 -0.01206 D106 3.12850 -0.00001 -0.00017 -0.00002 -0.00020 3.12830 D107 -3.14031 0.00008 0.00077 0.00009 0.00086 -3.13945 D108 0.00085 -0.00000 0.00047 -0.00041 0.00007 0.00091 D109 3.14063 0.00001 0.00018 -0.00011 0.00006 3.14069 D110 -0.00096 0.00001 0.00008 0.00009 0.00016 -0.00080 D111 -0.00100 -0.00001 -0.00009 -0.00014 -0.00022 -0.00122 D112 3.14059 -0.00001 -0.00020 0.00006 -0.00013 3.14046 D113 -3.14098 0.00000 0.00018 -0.00012 0.00007 -3.14091 D114 0.00072 -0.00001 -0.00011 0.00011 0.00002 0.00074 D115 0.00062 -0.00000 0.00029 -0.00032 -0.00003 0.00059 D116 -3.14087 -0.00001 -0.00000 -0.00009 -0.00008 -3.14095 D117 0.00044 -0.00001 -0.00027 0.00018 -0.00008 0.00036 D118 -3.14035 -0.00002 -0.00037 0.00015 -0.00022 -3.14057 D119 -3.14126 -0.00000 0.00001 -0.00005 -0.00003 -3.14129 D120 0.00114 -0.00001 -0.00009 -0.00008 -0.00017 0.00097 D121 3.13996 -0.00006 -0.00041 -0.00031 -0.00072 3.13925 D122 -0.00120 0.00001 -0.00011 0.00018 0.00006 -0.00113 D123 -0.00242 -0.00006 -0.00031 -0.00027 -0.00058 -0.00300 D124 3.13961 0.00002 -0.00001 0.00021 0.00020 3.13981 Item Value Threshold Converged? Maximum Force 0.000855 0.000002 NO RMS Force 0.000136 0.000001 NO Maximum Displacement 0.021376 0.000006 NO RMS Displacement 0.004008 0.000004 NO Predicted change in Energy=-4.798858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980733 7.943603 6.683453 2 9 0 -1.992980 10.827828 2.800020 3 9 0 2.383746 9.355694 -0.043571 4 8 0 1.070299 8.409743 4.471326 5 7 0 1.118667 11.186023 5.104801 6 7 0 2.121982 10.904081 5.963777 7 7 0 2.711827 12.599883 4.587220 8 7 0 -0.495772 7.380901 6.483655 9 7 0 3.789068 4.267740 11.980710 10 6 0 3.050619 11.776908 5.613145 11 6 0 1.488026 12.193943 4.293563 12 6 0 -0.109923 10.423370 5.119172 13 6 0 -0.061541 9.187085 4.178904 14 6 0 -1.364723 8.341448 4.371254 15 6 0 -1.387802 7.122154 3.439988 16 6 0 -1.486499 7.884753 5.799581 17 6 0 -2.193342 7.249757 8.039514 18 6 0 -0.869315 7.022861 7.761605 19 6 0 2.999954 4.736941 11.266482 20 6 0 0.124303 6.441162 8.674512 21 6 0 -0.110150 6.375289 10.056367 22 6 0 0.826343 5.814732 10.909340 23 6 0 2.028819 5.312399 10.390141 24 6 0 2.278559 5.379743 9.012325 25 6 0 1.332258 5.939570 8.168132 26 6 0 0.065656 9.646320 2.730633 27 6 0 1.180298 9.285103 1.971901 28 6 0 1.297462 9.720015 0.660465 29 6 0 0.338144 10.514256 0.051511 30 6 0 -0.778513 10.881858 0.795888 31 6 0 -0.893567 10.447341 2.106651 32 1 0 4.004026 11.824670 6.122408 33 1 0 0.842508 12.598080 3.526313 34 1 0 0.880564 7.962505 5.320733 35 1 0 -2.220342 8.982038 4.140532 36 1 0 -2.743349 7.031586 8.943716 37 1 0 -1.024984 6.781392 10.475295 38 1 0 0.637192 5.771379 11.976478 39 1 0 3.208410 4.991280 8.610831 40 1 0 1.521211 5.984720 7.101448 41 1 0 1.949453 8.664588 2.414364 42 1 0 0.463173 10.835062 -0.976514 43 1 0 -1.561551 11.500926 0.372082 44 1 0 -0.935268 11.081751 4.843718 45 1 0 -0.257241 10.093609 6.148923 46 1 0 -0.509715 6.496135 3.614799 47 1 0 -2.284930 6.523959 3.618824 48 1 0 -1.389685 7.436829 2.393544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.937151 0.000000 3 F 8.719202 5.422999 0.000000 4 O 4.639144 4.245477 4.796275 0.000000 5 N 5.459900 3.888788 5.608588 2.848045 0.000000 6 N 5.943069 5.191155 6.209207 3.091144 1.350545 7 N 7.647247 5.335680 5.663623 4.501702 2.192043 8 N 2.555697 5.262329 7.402439 2.749647 4.357361 9 N 9.348963 12.678798 13.131852 8.996596 10.112952 10 C 7.226132 5.852548 6.189138 4.069793 2.083266 11 C 6.614134 4.026704 5.260105 3.811334 1.345524 12 C 4.103385 3.014624 5.832001 2.422256 1.446126 13 C 4.042362 2.885102 4.882331 1.403864 2.499186 14 C 2.848865 3.007585 5.879659 2.438034 3.846677 15 C 3.705708 3.808913 5.598970 2.960372 5.056582 16 C 1.737075 4.232680 7.161346 2.928667 4.262392 17 C 1.714733 6.347838 9.524756 4.972815 5.922511 18 C 2.543279 6.352773 8.771846 4.063432 5.323776 19 C 8.188740 11.563273 12.232329 7.961607 9.115712 20 C 3.982825 7.631212 9.465968 4.736771 6.020407 21 C 4.698554 8.719216 10.821787 6.060128 7.012215 22 C 6.073224 9.941871 11.615945 6.945619 7.913842 23 C 6.764495 10.208074 11.195381 6.748679 7.953782 24 C 6.297395 9.301635 9.890829 5.591195 7.094151 25 C 4.982200 7.985543 8.955869 4.453847 6.079053 26 C 5.272999 2.374607 3.626873 2.359755 3.019303 27 C 6.427482 3.624289 2.348488 2.650562 3.665018 28 C 7.598354 4.078229 1.344771 4.036221 4.683297 29 C 7.848940 3.617563 2.352827 4.949726 5.157153 30 C 6.938770 2.344012 3.610228 4.799823 4.717896 31 C 5.618904 1.354341 4.068897 3.687854 3.685599 32 H 8.010263 6.927918 6.836698 4.795264 3.125491 33 H 6.800651 3.420714 5.062860 4.299664 2.135836 34 H 4.094750 4.777167 5.742498 0.978526 3.239504 35 H 2.850086 2.292511 6.232492 3.356377 4.115379 36 H 2.448860 7.260820 10.604711 6.037011 6.849217 37 H 4.421963 8.730436 11.353105 6.564250 7.268989 38 H 6.769347 10.802447 12.664096 7.967173 8.761856 39 H 7.122955 9.740907 9.727633 5.778659 7.418497 40 H 4.927418 7.369364 7.947247 3.605773 5.585892 41 H 6.561378 4.513437 2.589919 2.251433 3.779721 42 H 8.882349 4.504991 2.597598 5.994142 6.126602 43 H 7.382549 2.556184 4.510006 5.769390 5.448061 44 H 4.173311 2.315153 6.154731 3.361637 2.073086 45 H 3.510791 3.842788 6.772467 2.722518 2.043693 46 H 4.197348 4.650538 5.471093 2.625258 5.183318 47 H 3.448403 4.390781 6.574830 3.942144 5.960489 48 H 4.603430 3.468149 4.884706 3.363816 5.263003 6 7 8 9 10 6 N 0.000000 7 N 2.262426 0.000000 8 N 4.419921 6.412716 0.000000 9 N 9.111733 11.191459 7.633429 0.000000 10 C 1.321792 1.358157 5.714853 9.873135 0.000000 11 C 2.203465 1.322389 5.647771 11.278817 2.087321 12 C 2.434306 3.603118 3.356681 10.008727 3.473485 13 C 3.301761 4.416502 2.960191 9.994765 4.295319 14 C 4.610893 5.899083 2.477896 10.052885 5.730613 15 C 5.743785 6.937479 3.182228 10.387088 6.788882 16 C 4.707912 6.428703 1.305130 8.894984 5.980724 17 C 6.023687 8.037592 2.306435 7.759812 7.340401 18 C 5.219570 7.348773 1.378725 6.862366 6.525543 19 C 8.180656 10.320922 6.487377 1.163173 9.029060 20 C 5.590748 7.831417 2.463221 5.393071 6.812157 21 C 6.499359 8.753325 3.731519 4.832055 7.675296 22 C 7.213789 9.463749 4.877250 3.509808 8.279168 23 C 7.132200 9.340654 5.090471 2.592238 8.102693 24 C 6.311614 8.479369 4.253906 3.511338 7.285205 25 C 5.489009 7.686737 2.873429 4.833910 6.599639 26 C 4.032823 4.378661 4.419559 11.329468 4.664577 27 C 4.409414 4.491463 5.176014 11.495907 4.792269 28 C 5.496086 5.070845 6.526614 12.809503 5.642110 29 C 6.187805 5.527826 7.203180 13.900850 6.315344 30 C 5.926250 5.432152 6.684859 13.773511 6.218466 31 C 4.917273 4.877041 5.359054 12.554345 5.442412 32 H 2.101127 2.151171 6.334490 9.564157 1.081950 33 H 3.232324 2.149391 6.144576 12.229211 3.147212 34 H 3.256915 5.039529 1.893396 8.152667 4.398217 35 H 5.086674 6.133077 3.320845 10.945594 6.145153 36 H 6.895484 8.929947 3.350451 7.715870 8.196392 37 H 6.874136 9.082292 4.070954 5.635585 8.075036 38 H 8.043743 10.272960 5.834833 3.492173 9.076509 39 H 6.568747 8.621304 4.894500 3.495248 7.419957 40 H 5.084814 7.176301 2.529666 5.647866 6.172809 41 H 4.200408 4.559502 4.917938 10.687911 4.596879 42 H 7.136109 6.255092 8.276770 14.902381 7.141817 43 H 6.722477 6.102201 7.447269 14.687014 6.986918 44 H 3.260809 3.958765 4.071712 10.940144 4.118562 45 H 2.520287 4.187564 2.743670 9.182762 3.749999 46 H 5.645664 6.969912 3.002223 9.666113 6.675022 47 H 6.641171 7.926047 3.484637 10.578522 7.748475 48 H 6.090994 6.949226 4.187029 11.347967 6.994169 11 12 13 14 15 11 C 0.000000 12 C 2.523886 0.000000 13 C 3.384597 1.553977 0.000000 14 C 4.794364 2.543286 1.565370 0.000000 15 C 5.892539 3.917992 2.562987 1.534427 0.000000 16 C 5.448394 2.966900 2.520548 1.504500 2.481728 17 C 7.213155 4.789661 4.816858 3.915934 4.671276 18 C 6.657661 4.372938 4.262875 3.671319 4.353740 19 C 10.320581 8.932873 8.911245 8.921158 9.284161 20 C 7.358461 5.343528 5.271160 4.934199 5.490943 21 C 8.343909 6.384579 6.515606 6.144937 6.779872 22 C 9.214156 7.459369 7.580229 7.343817 7.899557 23 C 9.209580 7.647179 7.613295 7.544420 7.953184 24 C 8.326162 6.804385 6.582847 6.601874 6.894138 25 C 7.358922 5.610749 5.329443 5.240135 5.581449 26 C 3.310025 2.517887 1.524653 2.537778 2.997856 27 C 3.734456 3.586871 2.534292 3.622777 3.664528 28 C 4.399549 4.728162 3.809242 4.770496 4.656745 29 C 4.705165 5.088243 4.353907 5.126502 5.095785 30 C 4.369495 4.398637 3.851117 4.424993 4.636580 31 C 3.674940 3.112870 2.564127 3.128130 3.616480 32 H 3.132299 4.460348 5.221389 6.634972 7.640736 33 H 1.081061 2.858966 3.588603 4.868748 5.913333 34 H 4.396494 2.660367 1.921180 2.467068 3.064127 35 H 4.908334 2.736611 2.168856 1.093468 2.154775 36 H 8.135010 5.750327 5.877218 4.952147 5.668926 37 H 8.592132 6.541360 6.808826 6.309399 7.052892 38 H 10.049897 8.319966 8.541512 8.273594 8.876759 39 H 8.571865 7.260207 6.923823 7.078925 7.239019 40 H 6.814673 5.127536 4.615356 4.619172 4.812733 41 H 4.025003 3.827576 2.725932 3.862332 3.816842 42 H 5.538104 6.136394 5.437784 6.177211 6.059480 43 H 5.015796 5.079687 4.700616 5.100434 5.349382 44 H 2.722497 1.091116 2.189779 2.813701 4.225358 45 H 3.301472 1.091252 2.177397 2.730695 4.176846 46 H 6.075912 4.224470 2.785729 2.169895 1.092472 47 H 6.843915 4.710319 3.514169 2.171680 1.093004 48 H 5.875493 4.241022 2.831055 2.174924 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.433136 0.000000 18 C 2.230092 1.371774 0.000000 19 C 7.741058 6.610438 5.699196 0.000000 20 C 3.597758 2.535454 1.469371 4.229899 0.000000 21 C 4.721551 3.028544 2.502322 3.717702 1.403150 22 C 5.978617 4.406098 3.773999 2.452298 2.424816 23 C 6.328325 5.206289 4.270136 1.429066 2.800834 24 C 5.547293 4.943805 3.764737 2.452515 2.425190 25 C 4.164031 3.763375 2.487108 3.718508 1.402559 26 C 3.864033 6.247465 5.750425 10.274864 6.753235 27 C 4.870721 7.234640 6.545175 10.506482 7.357182 28 C 6.126103 8.528673 7.899098 11.841330 8.737971 29 C 6.579051 8.992974 8.549464 12.893338 9.538971 30 C 5.875443 8.225815 7.963750 12.714958 9.088871 31 C 4.533890 6.863879 6.611063 11.474785 7.760305 32 H 6.765577 7.938042 7.035182 8.815076 7.109687 33 H 5.727781 7.628233 7.207711 11.241098 8.057755 34 H 2.416263 4.165175 3.146881 7.088583 3.759555 35 H 2.120143 4.266567 4.333107 9.800587 5.701789 36 H 3.491869 1.080595 2.215732 6.606524 2.940152 37 H 4.826251 2.741797 2.728856 4.583217 2.163200 38 H 6.865163 5.069241 4.647680 2.675220 3.408026 39 H 6.190111 5.882690 4.634257 2.675934 3.408508 40 H 3.788311 4.034624 2.688523 4.592509 2.152725 41 H 4.886062 7.127891 6.263682 9.741148 6.889431 42 H 7.643364 10.059834 9.626169 13.910906 10.609595 43 H 6.522277 8.789831 8.668178 13.610540 9.867810 44 H 3.382059 5.145877 4.999300 9.848577 6.110053 45 H 2.551894 3.925598 3.522055 8.092751 4.456967 46 H 2.766882 4.793814 4.195563 8.600046 5.099578 47 H 2.691645 4.480812 4.406303 9.466262 5.601004 48 H 3.436727 5.705948 5.409087 10.260962 6.537130 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.411707 1.402802 0.000000 24 C 2.790531 2.428335 1.401885 0.000000 25 C 2.415745 2.790297 2.411611 1.386201 0.000000 26 C 8.024770 9.063717 9.016926 7.909506 6.701543 27 C 8.688548 9.594091 9.347145 8.125613 7.043363 28 C 10.072316 10.977825 10.706473 9.463302 8.405834 29 C 10.836474 11.841297 11.696365 10.508312 9.369928 30 C 10.320482 11.425115 11.443325 10.350304 9.123132 31 C 8.966233 10.094875 10.174683 9.134072 7.875014 32 H 7.880243 8.314550 8.032724 7.270897 6.779214 33 H 9.070408 10.026124 10.079713 9.179486 8.131549 34 H 5.091856 5.987353 5.834419 4.717298 3.521927 35 H 6.800380 8.070371 8.401145 7.546590 6.172451 36 H 2.932994 4.252895 5.274594 5.287045 4.290058 37 H 1.085054 2.133129 3.389824 3.875344 3.404153 38 H 2.147103 1.084638 2.159572 3.410816 3.874907 39 H 3.875292 3.411078 2.158818 1.084769 2.148297 40 H 3.397856 3.874504 3.394876 2.142667 1.084230 41 H 8.239119 9.030376 8.651965 7.377779 6.396288 42 H 11.913973 12.907717 12.733888 11.525322 10.408924 43 H 11.052788 12.209368 12.310570 11.263620 10.004060 44 H 7.071302 8.224143 8.534286 7.760081 6.529581 45 H 5.395893 6.491881 6.787781 6.070411 4.884645 46 H 6.455080 7.447126 7.331483 6.176900 4.943225 47 H 6.796597 7.958307 8.119547 7.157131 5.841384 48 H 7.841105 8.947668 8.952370 7.841931 6.557181 26 27 28 29 30 26 C 0.000000 27 C 1.395915 0.000000 28 C 2.410056 1.386629 0.000000 29 C 2.829356 2.430625 1.386339 0.000000 30 C 2.445897 2.787396 2.382833 1.391456 0.000000 31 C 1.396817 2.381149 2.724163 2.396912 1.385692 32 H 5.635610 5.625793 6.448867 7.211911 7.220345 33 H 3.154282 3.675067 4.086970 4.083008 3.609480 34 H 3.194985 3.613002 4.998074 5.879656 5.634659 35 H 2.766745 4.044646 5.003041 5.060991 4.107898 36 H 7.302722 8.311411 9.600419 10.034735 9.223463 37 H 8.329292 9.134525 10.505244 11.155611 10.515012 38 H 10.041288 10.617569 12.003326 12.837022 12.374442 39 H 8.131607 8.162447 9.445685 10.583177 10.567298 40 H 5.884724 6.109092 7.449078 8.462739 8.308476 41 H 2.147676 1.082779 2.148297 3.405974 3.870084 42 H 3.913319 3.407315 2.149202 1.084152 2.164575 43 H 3.413229 3.871309 3.380646 2.164515 1.084438 44 H 2.743618 3.993857 4.933458 4.990879 4.055793 45 H 3.462520 4.490848 5.716629 6.140835 5.435811 46 H 3.322118 3.651520 4.731531 5.437020 5.220448 47 H 4.007902 4.726951 5.639166 5.960596 5.406435 48 H 2.667114 3.193542 3.929028 4.235690 3.846331 31 32 33 34 35 31 C 0.000000 32 H 6.481494 0.000000 33 H 3.107262 4.163300 0.000000 34 H 4.433089 5.031403 4.970910 0.000000 35 H 2.836215 7.123984 4.778501 3.471015 0.000000 36 H 7.863494 8.744170 8.555260 5.208201 5.210411 37 H 9.137322 8.347048 9.252552 5.621000 6.811824 38 H 11.028206 9.069070 10.865141 7.011362 8.937331 39 H 9.428636 7.315769 9.450567 5.007173 8.085856 40 H 7.119982 6.420896 7.548427 2.737336 5.634729 41 H 3.369816 5.287436 4.234869 3.175284 4.524116 42 H 3.390719 7.994477 4.850524 6.934056 6.067875 43 H 2.136580 8.009164 4.114903 6.555418 4.580395 44 H 2.809938 5.155929 2.682405 3.640671 2.560211 45 H 4.107311 4.599530 3.789447 2.553842 3.020429 46 H 4.246632 7.419922 6.250606 2.644490 3.063063 47 H 4.428937 8.597467 6.832596 3.871209 2.513663 48 H 3.064575 7.889847 5.736232 3.741497 2.475809 36 37 38 39 40 36 H 0.000000 37 H 2.315407 0.000000 38 H 4.713154 2.456930 0.000000 39 H 6.300562 4.960075 4.306657 0.000000 40 H 4.761969 4.301236 4.959125 2.472205 0.000000 41 H 8.204970 8.796153 10.076047 7.312617 5.416073 42 H 11.097711 12.238904 13.908673 11.558689 9.481495 43 H 9.738818 11.164086 13.127231 11.532780 9.231269 44 H 6.040114 7.086310 9.030445 8.273756 6.091909 45 H 4.834003 5.502518 7.310409 6.641196 4.577463 46 H 5.802860 6.885730 8.471029 6.406979 4.067300 47 H 5.368641 6.976025 8.885694 7.579315 5.187115 48 H 6.700849 8.116483 9.935521 8.110353 5.722438 41 42 43 44 45 41 H 0.000000 42 H 4.291624 0.000000 43 H 4.954077 2.522220 0.000000 44 H 4.479515 5.990959 4.534696 0.000000 45 H 4.567115 7.200042 6.087172 1.771921 0.000000 46 H 3.491525 6.391632 6.055536 4.766467 4.407647 47 H 4.895203 6.874213 5.986218 4.908708 4.822378 48 H 3.557762 5.132092 4.542327 4.415348 4.737487 46 47 48 46 H 0.000000 47 H 1.775437 0.000000 48 H 1.775025 1.770905 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293507 0.0726547 0.0656541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1724215263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000570 -0.001460 0.002515 Rot= 1.000000 0.000072 0.000012 -0.000014 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2837 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2603. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 1504. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20984891 A.U. after 8 cycles NFock= 8 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 -0.000013026 0.000051979 0.000037604 2 9 -0.000047167 0.000066374 -0.000045417 3 9 0.000043422 -0.000020017 -0.000024334 4 8 0.000080138 0.000027071 0.000093424 5 7 0.000093627 -0.000019521 0.000027518 6 7 0.000003957 -0.000029199 -0.000018536 7 7 0.000111864 -0.000002939 -0.000073152 8 7 -0.000125559 -0.000144748 0.000137830 9 7 0.000087776 -0.000007960 0.000016795 10 6 -0.000060462 0.000071366 0.000037907 11 6 -0.000046057 0.000125885 0.000017795 12 6 -0.000044967 0.000112273 0.000062013 13 6 0.000058736 0.000007413 -0.000122465 14 6 -0.000110849 -0.000097712 0.000079353 15 6 -0.000067613 -0.000036413 -0.000025108 16 6 -0.000159651 -0.000096039 0.000042159 17 6 -0.000045899 0.000001613 -0.000003337 18 6 -0.000021445 0.000003425 -0.000087027 19 6 -0.000154315 -0.000009371 -0.000017522 20 6 -0.000014865 0.000004868 -0.000024014 21 6 -0.000022860 0.000002915 0.000062333 22 6 -0.000037677 0.000013492 0.000063076 23 6 0.000071896 0.000003674 -0.000038221 24 6 0.000031742 -0.000009992 -0.000033685 25 6 0.000047143 -0.000025547 -0.000034700 26 6 -0.000052105 0.000126239 -0.000061680 27 6 -0.000005545 -0.000001270 0.000002067 28 6 -0.000011975 0.000010474 -0.000009920 29 6 -0.000032935 0.000014087 0.000028836 30 6 -0.000017982 0.000025715 0.000008254 31 6 0.000061503 -0.000137403 -0.000063905 32 1 -0.000003317 -0.000011566 -0.000005626 33 1 0.000013492 0.000024081 0.000030460 34 1 0.000378534 0.000007478 -0.000012171 35 1 0.000005105 -0.000083978 0.000049503 36 1 -0.000016942 0.000002947 -0.000007712 37 1 0.000014328 -0.000022442 0.000013638 38 1 -0.000015443 0.000003013 -0.000000469 39 1 0.000000740 -0.000001971 -0.000018885 40 1 0.000000614 -0.000015700 0.000024835 41 1 -0.000011312 0.000001559 -0.000015703 42 1 0.000002285 0.000002065 -0.000009123 43 1 0.000006065 0.000001226 0.000000151 44 1 0.000044597 0.000015943 -0.000004352 45 1 0.000001541 0.000065023 -0.000062253 46 1 -0.000024857 -0.000028515 -0.000030894 47 1 0.000009129 0.000021859 0.000002489 48 1 -0.000003411 -0.000011756 0.000012169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378534 RMS 0.000061449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754013 RMS 0.000123891 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= -3.86D-06 DEPred=-4.80D-06 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.2707D-01 4.3551D-02 Trust test= 8.05D-01 RLast= 1.45D-02 DXMaxT set to 7.56D-02 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00311 0.00574 0.00705 0.00828 Eigenvalues --- 0.00986 0.01168 0.01246 0.01513 0.01573 Eigenvalues --- 0.01704 0.01789 0.01817 0.02016 0.02058 Eigenvalues --- 0.02069 0.02128 0.02136 0.02147 0.02163 Eigenvalues --- 0.02173 0.02174 0.02196 0.02203 0.02209 Eigenvalues --- 0.02228 0.02229 0.02232 0.02243 0.02248 Eigenvalues --- 0.02256 0.02261 0.02367 0.02462 0.02495 Eigenvalues --- 0.02772 0.02911 0.04141 0.04454 0.04994 Eigenvalues --- 0.05386 0.05532 0.05581 0.05615 0.05904 Eigenvalues --- 0.06836 0.07409 0.08466 0.09581 0.12715 Eigenvalues --- 0.15666 0.15698 0.15899 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16012 0.16023 0.16244 0.16815 Eigenvalues --- 0.18436 0.18856 0.20287 0.21787 0.22027 Eigenvalues --- 0.22280 0.22740 0.22926 0.23491 0.23587 Eigenvalues --- 0.23854 0.24028 0.24582 0.24889 0.24987 Eigenvalues --- 0.24999 0.25001 0.25100 0.25697 0.25777 Eigenvalues --- 0.26226 0.27399 0.28947 0.29176 0.30081 Eigenvalues --- 0.30130 0.31823 0.33285 0.34410 0.34422 Eigenvalues --- 0.34499 0.34559 0.34588 0.34765 0.35326 Eigenvalues --- 0.35391 0.35414 0.35448 0.35485 0.35492 Eigenvalues --- 0.35648 0.35764 0.35815 0.35892 0.35987 Eigenvalues --- 0.37330 0.38771 0.41088 0.41629 0.42353 Eigenvalues --- 0.42839 0.43053 0.45165 0.45398 0.46391 Eigenvalues --- 0.46619 0.46716 0.46897 0.46917 0.47443 Eigenvalues --- 0.47633 0.47996 0.48273 0.49739 0.51850 Eigenvalues --- 0.52419 0.53418 0.54217 0.56185 0.59347 Eigenvalues --- 0.63092 0.64165 1.26100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.96423975D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61889 0.17852 0.36146 -0.05092 2.85243 RFO-DIIS coefs: -0.95721 -0.68557 -0.48586 -0.83176 Iteration 1 RMS(Cart)= 0.00091591 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28260 0.00005 -0.00007 -0.00003 -0.00009 3.28250 R2 3.24038 -0.00006 0.00003 -0.00006 -0.00003 3.24034 R3 2.55933 0.00003 0.00002 -0.00001 0.00001 2.55934 R4 2.54125 0.00005 0.00004 -0.00005 -0.00002 2.54123 R5 2.65292 0.00037 0.00019 -0.00009 0.00009 2.65301 R6 1.84915 -0.00009 -0.00002 0.00013 0.00011 1.84926 R7 2.55216 -0.00002 -0.00001 -0.00003 -0.00005 2.55211 R8 2.54267 0.00012 -0.00002 0.00006 0.00004 2.54271 R9 2.73278 0.00018 -0.00006 0.00009 0.00003 2.73281 R10 2.49783 0.00002 0.00001 0.00000 0.00001 2.49784 R11 2.56654 0.00000 -0.00005 0.00007 0.00002 2.56656 R12 2.49895 0.00005 -0.00001 -0.00001 -0.00002 2.49894 R13 2.46634 0.00002 -0.00009 0.00015 0.00007 2.46640 R14 2.60541 -0.00001 -0.00010 0.00007 -0.00003 2.60538 R15 2.19808 0.00007 -0.00004 0.00005 0.00002 2.19810 R16 2.04459 -0.00001 -0.00001 0.00000 -0.00000 2.04458 R17 2.04291 -0.00002 0.00003 -0.00005 -0.00001 2.04289 R18 2.93659 0.00028 -0.00016 0.00028 0.00012 2.93671 R19 2.06191 -0.00002 0.00005 -0.00009 -0.00004 2.06187 R20 2.06217 -0.00008 0.00011 -0.00013 -0.00002 2.06214 R21 2.95812 0.00075 -0.00033 0.00055 0.00021 2.95834 R22 2.88118 0.00020 0.00005 0.00009 0.00015 2.88132 R23 2.89965 0.00007 0.00006 -0.00002 0.00004 2.89968 R24 2.84309 0.00023 -0.00035 0.00036 0.00001 2.84310 R25 2.06636 -0.00006 0.00010 -0.00013 -0.00004 2.06632 R26 2.06447 -0.00001 -0.00000 0.00001 0.00001 2.06448 R27 2.06548 -0.00002 0.00006 -0.00009 -0.00003 2.06545 R28 2.06497 -0.00002 -0.00006 0.00006 0.00000 2.06497 R29 2.59228 0.00002 0.00007 -0.00005 0.00002 2.59230 R30 2.04203 0.00000 -0.00002 0.00003 0.00000 2.04203 R31 2.77671 0.00004 -0.00002 0.00002 0.00001 2.77671 R32 2.70054 -0.00004 0.00012 -0.00017 -0.00005 2.70049 R33 2.65157 0.00008 -0.00012 0.00018 0.00006 2.65163 R34 2.65045 0.00006 -0.00018 0.00024 0.00006 2.65051 R35 2.61767 -0.00000 0.00008 -0.00010 -0.00003 2.61764 R36 2.05045 -0.00001 0.00002 -0.00003 -0.00001 2.05044 R37 2.65091 0.00007 -0.00016 0.00022 0.00007 2.65098 R38 2.04967 0.00000 -0.00001 0.00002 0.00000 2.04967 R39 2.64918 0.00003 -0.00009 0.00012 0.00003 2.64921 R40 2.61954 -0.00002 0.00008 -0.00010 -0.00002 2.61952 R41 2.04992 0.00001 -0.00003 0.00005 0.00001 2.04993 R42 2.04890 -0.00003 0.00001 -0.00001 -0.00001 2.04889 R43 2.63790 0.00003 -0.00002 0.00002 0.00001 2.63790 R44 2.63960 0.00004 0.00001 0.00001 0.00002 2.63962 R45 2.62035 0.00002 -0.00004 0.00007 0.00003 2.62038 R46 2.04616 -0.00002 -0.00003 0.00003 -0.00000 2.04616 R47 2.61980 -0.00000 -0.00006 0.00008 0.00001 2.61981 R48 2.62947 -0.00003 0.00004 -0.00005 -0.00001 2.62946 R49 2.04875 0.00001 -0.00002 0.00003 0.00001 2.04876 R50 2.61858 -0.00001 -0.00000 -0.00001 -0.00001 2.61856 R51 2.04929 -0.00000 0.00001 -0.00001 -0.00000 2.04929 A1 1.56449 0.00005 -0.00023 0.00022 -0.00000 1.56448 A2 1.85205 0.00062 0.00099 -0.00064 0.00035 1.85240 A3 1.91337 -0.00004 0.00003 -0.00001 0.00002 1.91339 A4 2.11149 -0.00000 0.00010 -0.00001 0.00008 2.11157 A5 2.25785 0.00004 -0.00011 0.00004 -0.00008 2.25777 A6 1.78785 0.00001 -0.00009 0.00006 -0.00002 1.78783 A7 1.78502 -0.00004 -0.00006 0.00003 -0.00003 1.78499 A8 1.96105 0.00002 -0.00012 0.00005 -0.00007 1.96098 A9 2.01004 0.00005 0.00009 -0.00006 0.00003 2.01008 A10 2.12161 -0.00003 -0.00002 -0.00002 -0.00004 2.12157 A11 2.15150 -0.00002 -0.00006 0.00008 0.00001 2.15151 A12 1.92848 0.00002 0.00003 -0.00001 0.00000 1.92849 A13 2.14602 0.00001 0.00012 -0.00013 -0.00003 2.14599 A14 2.20862 -0.00003 -0.00010 0.00015 0.00003 2.20865 A15 1.96828 0.00018 0.00016 -0.00011 0.00004 1.96832 A16 1.89854 -0.00010 -0.00027 0.00026 -0.00001 1.89853 A17 1.85817 -0.00005 -0.00003 0.00013 0.00011 1.85828 A18 1.92927 -0.00001 -0.00002 -0.00001 -0.00003 1.92923 A19 1.91215 -0.00004 0.00001 -0.00002 -0.00001 1.91214 A20 1.89489 0.00002 0.00016 -0.00026 -0.00010 1.89479 A21 1.91727 -0.00014 -0.00024 0.00025 -0.00000 1.91727 A22 1.92461 0.00036 -0.00005 0.00026 0.00019 1.92480 A23 1.87275 -0.00009 0.00041 -0.00028 0.00014 1.87289 A24 1.90658 0.00007 -0.00031 0.00032 0.00000 1.90658 A25 1.91530 0.00007 0.00018 -0.00035 -0.00017 1.91513 A26 1.92718 -0.00026 0.00004 -0.00021 -0.00016 1.92702 A27 1.94681 -0.00010 0.00041 -0.00037 0.00001 1.94682 A28 1.92626 0.00075 -0.00053 0.00062 0.00007 1.92633 A29 1.88496 -0.00025 -0.00005 0.00007 0.00002 1.88498 A30 1.91108 -0.00039 -0.00028 0.00040 0.00007 1.91116 A31 1.90254 0.00013 0.00030 -0.00034 -0.00004 1.90249 A32 1.89106 -0.00016 0.00024 -0.00039 -0.00015 1.89091 A33 1.92425 0.00007 0.00008 -0.00006 0.00002 1.92427 A34 1.92617 -0.00004 0.00002 -0.00003 -0.00001 1.92616 A35 1.93093 0.00000 0.00003 -0.00002 -0.00001 1.93093 A36 1.89645 -0.00002 -0.00008 0.00009 0.00001 1.89646 A37 1.89614 -0.00003 -0.00003 0.00005 -0.00000 1.89614 A38 1.88902 0.00000 0.00002 -0.00003 -0.00001 1.88900 A39 1.98162 -0.00007 0.00031 -0.00022 0.00005 1.98167 A40 2.14410 -0.00031 0.00018 0.00004 0.00016 2.14425 A41 2.15718 0.00037 -0.00031 0.00017 -0.00020 2.15698 A42 1.92828 -0.00003 0.00016 -0.00015 -0.00001 1.92828 A43 2.10564 -0.00001 -0.00010 0.00004 -0.00005 2.10559 A44 2.24900 0.00003 -0.00005 0.00012 0.00007 2.24907 A45 1.98923 0.00002 -0.00006 0.00010 0.00003 1.98926 A46 2.08918 -0.00002 -0.00002 -0.00000 -0.00003 2.08915 A47 2.20470 0.00000 0.00009 -0.00009 -0.00000 2.20470 A48 2.11467 0.00004 0.00009 -0.00013 -0.00004 2.11464 A49 2.09400 -0.00004 0.00001 -0.00001 0.00000 2.09401 A50 2.07451 -0.00000 -0.00010 0.00014 0.00004 2.07454 A51 2.10884 -0.00001 0.00006 -0.00008 -0.00002 2.10882 A52 2.09848 0.00003 -0.00009 0.00014 0.00004 2.09853 A53 2.07570 -0.00002 0.00004 -0.00005 -0.00002 2.07568 A54 2.09039 -0.00002 0.00008 -0.00012 -0.00004 2.09035 A55 2.09915 -0.00001 0.00008 -0.00010 -0.00002 2.09913 A56 2.09361 0.00002 -0.00016 0.00022 0.00006 2.09367 A57 2.09410 -0.00002 0.00009 -0.00014 -0.00005 2.09405 A58 2.09553 -0.00001 0.00010 -0.00012 -0.00002 2.09551 A59 2.09355 0.00003 -0.00019 0.00026 0.00007 2.09362 A60 2.09016 -0.00002 0.00013 -0.00017 -0.00004 2.09012 A61 2.09355 0.00003 -0.00016 0.00022 0.00006 2.09361 A62 2.09947 -0.00001 0.00003 -0.00005 -0.00002 2.09945 A63 2.10889 0.00001 0.00001 -0.00002 -0.00001 2.10888 A64 2.08334 0.00000 -0.00012 0.00018 0.00006 2.08340 A65 2.09092 -0.00002 0.00011 -0.00016 -0.00005 2.09087 A66 2.10016 -0.00008 0.00004 0.00000 0.00002 2.10018 A67 2.14097 0.00016 -0.00001 0.00005 0.00002 2.14098 A68 2.04197 -0.00007 0.00002 -0.00005 -0.00004 2.04193 A69 2.09482 0.00004 -0.00002 0.00004 0.00002 2.09484 A70 2.08679 -0.00001 0.00006 -0.00009 -0.00004 2.08675 A71 2.10157 -0.00003 -0.00002 0.00005 0.00002 2.10159 A72 2.06966 -0.00000 -0.00003 0.00004 0.00002 2.06968 A73 2.07626 0.00001 -0.00004 0.00006 0.00001 2.07628 A74 2.13726 -0.00001 0.00007 -0.00010 -0.00003 2.13723 A75 2.06200 -0.00000 -0.00006 0.00010 0.00003 2.06203 A76 2.10161 -0.00000 0.00005 -0.00007 -0.00002 2.10159 A77 2.11957 0.00000 0.00002 -0.00003 -0.00001 2.11956 A78 2.08269 0.00001 0.00004 -0.00007 -0.00003 2.08266 A79 2.11907 -0.00001 0.00000 -0.00001 -0.00001 2.11906 A80 2.08143 -0.00000 -0.00004 0.00009 0.00004 2.08147 A81 2.08273 0.00009 0.00004 -0.00007 -0.00003 2.08270 A82 2.05283 -0.00013 0.00001 -0.00002 -0.00001 2.05282 A83 2.14762 0.00003 -0.00004 0.00008 0.00005 2.14767 A84 3.14041 0.00009 0.00031 0.00082 0.00113 3.14154 A85 3.14286 -0.00006 -0.00072 -0.00148 -0.00219 3.14067 D1 0.00208 -0.00001 -0.00061 -0.00029 -0.00090 0.00118 D2 3.11847 -0.00011 0.00006 -0.00057 -0.00053 3.11794 D3 0.00646 -0.00001 0.00020 0.00055 0.00074 0.00721 D4 -3.11286 0.00002 0.00019 0.00029 0.00048 -3.11237 D5 1.27673 0.00000 0.00040 -0.00057 -0.00017 1.27656 D6 -0.82554 -0.00022 0.00099 -0.00129 -0.00030 -0.82583 D7 -2.92525 -0.00005 0.00073 -0.00102 -0.00029 -2.92554 D8 0.00210 -0.00001 0.00011 -0.00002 0.00008 0.00218 D9 3.11353 0.00002 0.00010 0.00051 0.00064 3.11418 D10 -0.00335 0.00003 0.00031 0.00021 0.00052 -0.00283 D11 -3.13348 0.00002 -0.00008 -0.00002 -0.00011 -3.13359 D12 -3.11150 0.00001 0.00024 -0.00038 -0.00011 -3.11161 D13 0.04157 -0.00000 -0.00015 -0.00061 -0.00074 0.04082 D14 -1.56621 0.00002 0.00021 0.00036 0.00057 -1.56564 D15 2.57021 -0.00001 0.00034 0.00026 0.00059 2.57081 D16 0.53128 0.00005 0.00029 0.00037 0.00065 0.53193 D17 1.53863 0.00005 0.00025 0.00101 0.00126 1.53989 D18 -0.60813 0.00002 0.00038 0.00091 0.00129 -0.60685 D19 -2.64706 0.00007 0.00033 0.00101 0.00135 -2.64572 D20 -0.00025 -0.00002 -0.00049 -0.00017 -0.00066 -0.00091 D21 3.13310 0.00002 0.00017 0.00005 0.00023 3.13332 D22 -0.00167 0.00004 0.00067 0.00029 0.00096 -0.00071 D23 -3.13486 0.00000 -0.00000 0.00006 0.00006 -3.13480 D24 0.00294 -0.00004 -0.00056 -0.00029 -0.00085 0.00209 D25 3.13255 -0.00003 -0.00014 -0.00005 -0.00019 3.13236 D26 -0.01008 0.00003 0.00084 -0.00006 0.00079 -0.00929 D27 -3.12626 0.00014 0.00023 0.00022 0.00041 -3.12585 D28 0.01540 -0.00004 -0.00070 0.00051 -0.00020 0.01519 D29 -3.13833 -0.00007 -0.00062 0.00028 -0.00034 -3.13867 D30 0.92445 -0.00017 0.00059 -0.00040 0.00018 0.92463 D31 3.03760 0.00023 0.00014 0.00027 0.00042 3.03802 D32 -1.13049 -0.00001 0.00011 -0.00000 0.00011 -1.13037 D33 3.05399 -0.00018 0.00033 -0.00015 0.00017 3.05416 D34 -1.11605 0.00022 -0.00012 0.00052 0.00041 -1.11564 D35 0.99905 -0.00002 -0.00014 0.00025 0.00011 0.99915 D36 -1.14173 -0.00019 0.00052 -0.00049 0.00003 -1.14170 D37 0.97142 0.00021 0.00007 0.00019 0.00026 0.97168 D38 3.08651 -0.00003 0.00005 -0.00008 -0.00004 3.08648 D39 -1.05720 0.00001 -0.00012 -0.00015 -0.00027 -1.05747 D40 1.07139 -0.00003 -0.00066 0.00053 -0.00011 1.07128 D41 3.13568 0.00006 -0.00069 0.00045 -0.00024 3.13545 D42 3.11731 -0.00008 0.00045 -0.00082 -0.00039 3.11692 D43 -1.03729 -0.00012 -0.00010 -0.00014 -0.00023 -1.03752 D44 1.02700 -0.00003 -0.00012 -0.00022 -0.00035 1.02665 D45 1.00945 -0.00004 0.00039 -0.00046 -0.00008 1.00937 D46 3.13804 -0.00008 -0.00015 0.00022 0.00008 3.13811 D47 -1.08086 0.00001 -0.00018 0.00014 -0.00005 -1.08090 D48 -0.01228 0.00014 -0.00058 0.00019 -0.00038 -0.01266 D49 -3.13921 0.00012 -0.00029 -0.00029 -0.00059 -3.13980 D50 2.07019 -0.00005 -0.00053 0.00013 -0.00040 2.06979 D51 -1.05674 -0.00007 -0.00024 -0.00035 -0.00060 -1.05734 D52 -2.11035 -0.00009 -0.00077 0.00017 -0.00060 -2.11095 D53 1.04590 -0.00011 -0.00049 -0.00031 -0.00081 1.04510 D54 1.00607 0.00031 -0.00069 0.00069 0.00001 1.00608 D55 3.10122 0.00031 -0.00071 0.00075 0.00003 3.10125 D56 -1.09177 0.00029 -0.00068 0.00068 0.00000 -1.09177 D57 -1.13126 -0.00031 -0.00004 -0.00011 -0.00014 -1.13140 D58 0.96390 -0.00031 -0.00006 -0.00006 -0.00012 0.96377 D59 3.05409 -0.00033 -0.00003 -0.00012 -0.00015 3.05394 D60 3.08596 0.00003 -0.00031 0.00033 0.00002 3.08597 D61 -1.10208 0.00003 -0.00033 0.00038 0.00004 -1.10204 D62 0.98812 0.00001 -0.00030 0.00032 0.00001 0.98813 D63 2.38288 -0.00008 -0.00058 0.00017 -0.00041 2.38247 D64 -0.78645 -0.00019 0.00015 -0.00014 0.00000 -0.78645 D65 -1.75078 0.00003 -0.00068 0.00038 -0.00029 -1.75107 D66 1.36308 -0.00008 0.00005 0.00007 0.00012 1.36320 D67 0.32232 -0.00012 -0.00037 -0.00003 -0.00039 0.32193 D68 -2.84701 -0.00023 0.00036 -0.00034 0.00002 -2.84699 D69 -0.01353 0.00003 0.00024 -0.00071 -0.00047 -0.01400 D70 3.14114 0.00006 0.00014 -0.00047 -0.00033 3.14082 D71 3.10346 -0.00001 0.00023 -0.00042 -0.00019 3.10327 D72 -0.02506 0.00002 0.00013 -0.00018 -0.00004 -0.02510 D73 2.85952 0.00002 0.00014 0.00000 0.00014 2.85966 D74 -0.28203 0.00000 0.00006 0.00008 0.00013 -0.28190 D75 -0.29583 -0.00001 0.00024 -0.00026 -0.00001 -0.29584 D76 2.84580 -0.00003 0.00016 -0.00018 -0.00002 2.84578 D77 3.13157 -0.00002 -0.00008 0.00011 0.00002 3.13159 D78 -0.02946 -0.00001 -0.00013 0.00021 0.00007 -0.02939 D79 -0.01005 0.00000 0.00000 0.00003 0.00003 -0.01002 D80 3.11210 0.00001 -0.00005 0.00013 0.00008 3.11218 D81 -3.13476 0.00002 0.00012 -0.00014 -0.00003 -3.13479 D82 -0.00190 0.00001 0.00018 -0.00025 -0.00007 -0.00198 D83 0.00687 -0.00000 0.00003 -0.00007 -0.00004 0.00683 D84 3.13973 -0.00001 0.00009 -0.00017 -0.00008 3.13964 D85 0.00644 -0.00000 -0.00004 0.00002 -0.00003 0.00642 D86 3.13813 0.00001 -0.00003 0.00008 0.00004 3.13817 D87 -3.11596 -0.00001 0.00000 -0.00008 -0.00008 -3.11604 D88 0.01573 -0.00000 0.00001 -0.00001 -0.00001 0.01572 D89 3.13817 0.00001 0.00003 0.00007 0.00010 3.13826 D90 0.00046 0.00000 0.00006 -0.00003 0.00003 0.00049 D91 0.00645 0.00000 0.00003 -0.00000 0.00002 0.00647 D92 -3.13125 -0.00001 0.00006 -0.00010 -0.00004 -3.13129 D93 -3.14130 -0.00001 0.00000 -0.00010 -0.00010 -3.14140 D94 0.00391 -0.00000 -0.00004 -0.00000 -0.00004 0.00387 D95 -0.00360 -0.00000 -0.00003 -0.00000 -0.00003 -0.00364 D96 -3.14157 0.00001 -0.00007 0.00010 0.00003 -3.14155 D97 -0.00013 0.00000 -0.00002 0.00005 0.00004 -0.00009 D98 -3.13295 0.00001 -0.00007 0.00016 0.00008 -3.13287 D99 3.13783 -0.00001 0.00002 -0.00005 -0.00002 3.13781 D100 0.00501 0.00000 -0.00003 0.00006 0.00002 0.00503 D101 -3.12769 -0.00001 0.00008 -0.00014 -0.00007 -3.12776 D102 0.01423 -0.00001 -0.00003 -0.00001 -0.00003 0.01420 D103 0.00005 0.00001 -0.00018 0.00031 0.00012 0.00018 D104 -3.14122 0.00002 -0.00029 0.00044 0.00017 -3.14105 D105 -0.01206 0.00002 -0.00035 0.00044 0.00007 -0.01198 D106 3.12830 0.00000 0.00004 0.00002 0.00005 3.12835 D107 -3.13945 0.00000 -0.00010 -0.00003 -0.00013 -3.13957 D108 0.00091 -0.00002 0.00029 -0.00045 -0.00015 0.00076 D109 3.14069 0.00000 0.00007 -0.00008 -0.00002 3.14068 D110 -0.00080 0.00000 -0.00003 0.00001 -0.00003 -0.00083 D111 -0.00122 -0.00000 0.00014 -0.00021 -0.00006 -0.00128 D112 3.14046 -0.00000 0.00004 -0.00012 -0.00007 3.14040 D113 -3.14091 -0.00001 0.00007 -0.00013 -0.00006 -3.14097 D114 0.00074 -0.00000 -0.00005 0.00005 0.00001 0.00074 D115 0.00059 -0.00001 0.00017 -0.00023 -0.00006 0.00053 D116 -3.14095 -0.00000 0.00005 -0.00004 0.00001 -3.14094 D117 0.00036 -0.00000 -0.00007 0.00010 0.00003 0.00039 D118 -3.14057 0.00000 -0.00004 0.00011 0.00006 -3.14051 D119 -3.14129 -0.00000 0.00003 -0.00008 -0.00004 -3.14132 D120 0.00097 -0.00000 0.00006 -0.00008 -0.00001 0.00096 D121 3.13925 -0.00001 0.00022 -0.00017 0.00005 3.13929 D122 -0.00113 0.00001 -0.00017 0.00024 0.00007 -0.00106 D123 -0.00300 -0.00001 0.00019 -0.00017 0.00002 -0.00298 D124 3.13981 0.00001 -0.00019 0.00024 0.00004 3.13985 Item Value Threshold Converged? Maximum Force 0.000754 0.000002 NO RMS Force 0.000124 0.000001 NO Maximum Displacement 0.003501 0.000006 NO RMS Displacement 0.000916 0.000004 NO Predicted change in Energy=-1.527481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980493 7.944932 6.684134 2 9 0 -1.993348 10.826424 2.799617 3 9 0 2.384321 9.355889 -0.043328 4 8 0 1.070845 8.409992 4.471927 5 7 0 1.119015 11.186773 5.104220 6 7 0 2.122792 10.904984 5.962669 7 7 0 2.711389 12.601413 4.586290 8 7 0 -0.495714 7.381381 6.484125 9 7 0 3.789743 4.267227 11.979629 10 6 0 3.050744 11.778600 5.612169 11 6 0 1.487481 12.195325 4.293325 12 6 0 -0.109458 10.423913 5.119044 13 6 0 -0.061060 9.187217 4.179213 14 6 0 -1.364466 8.341740 4.371668 15 6 0 -1.387795 7.122378 3.440467 16 6 0 -1.486471 7.885271 5.800055 17 6 0 -2.193446 7.249979 8.039806 18 6 0 -0.869406 7.023051 7.761932 19 6 0 2.999136 4.735269 11.266277 20 6 0 0.124061 6.440872 8.674703 21 6 0 -0.110580 6.374503 10.056535 22 6 0 0.825754 5.813531 10.909387 23 6 0 2.028238 5.311250 10.390062 24 6 0 2.278181 5.379081 9.012290 25 6 0 1.332025 5.939317 8.168224 26 6 0 0.066013 9.646170 2.730760 27 6 0 1.180850 9.285285 1.972149 28 6 0 1.297841 9.719858 0.660568 29 6 0 0.338108 10.513417 0.051363 30 6 0 -0.778797 10.880615 0.795555 31 6 0 -0.893654 10.446405 2.106429 32 1 0 4.004373 11.826522 6.120997 33 1 0 0.841451 12.599370 3.526468 34 1 0 0.881496 7.963019 5.321630 35 1 0 -2.219988 8.982417 4.140919 36 1 0 -2.743632 7.031497 8.943825 37 1 0 -1.025429 6.780483 10.475531 38 1 0 0.636442 5.769760 11.976482 39 1 0 3.208014 4.990641 8.610713 40 1 0 1.521107 5.984769 7.101580 41 1 0 1.950268 8.665253 2.414833 42 1 0 0.462999 10.833966 -0.976765 43 1 0 -1.562159 11.499096 0.371495 44 1 0 -0.934924 11.082044 4.843436 45 1 0 -0.256722 10.094538 6.148912 46 1 0 -0.509816 6.496199 3.615272 47 1 0 -2.285022 6.524379 3.619360 48 1 0 -1.389666 7.436996 2.394004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936287 0.000000 3 F 8.719563 5.422988 0.000000 4 O 4.639341 4.245592 4.796610 0.000000 5 N 5.460002 3.889454 5.608064 2.848268 0.000000 6 N 5.943563 5.191693 6.208066 3.090937 1.350521 7 N 7.647306 5.336416 5.663370 4.502497 2.192057 8 N 2.555723 5.261828 7.402765 2.749744 4.358038 9 N 9.349004 12.678321 13.130925 8.995582 10.113563 10 C 7.226475 5.853200 6.188561 4.070341 2.083230 11 C 6.613970 4.027558 5.260539 3.812379 1.345547 12 C 4.103376 3.015095 5.831783 2.422345 1.446140 13 C 4.042399 2.885138 4.882437 1.403913 2.499288 14 C 2.848947 3.006741 5.879974 2.438330 3.846885 15 C 3.706030 3.807538 5.599488 2.960874 5.056825 16 C 1.737026 4.232013 7.161764 2.929014 4.262940 17 C 1.714716 6.347486 9.525117 4.973026 5.923547 18 C 2.543266 6.352437 8.772169 4.063535 5.324832 19 C 8.188647 11.563365 12.232551 7.961476 9.117440 20 C 3.982815 7.631063 9.466264 4.736788 6.021782 21 C 4.698482 8.719362 10.822219 6.060266 7.013934 22 C 6.073149 9.942072 11.616341 6.945687 7.915661 23 C 6.764434 10.208093 11.195603 6.748564 7.955412 24 C 6.297425 9.301442 9.890930 5.590973 7.095489 25 C 4.982251 7.985228 8.955997 4.453657 6.080237 26 C 5.273005 2.374597 3.626896 2.359976 3.019203 27 C 6.427762 3.624272 2.348505 2.650873 3.664607 28 C 7.598543 4.078228 1.344761 4.036550 4.682933 29 C 7.848814 3.617535 2.352833 4.950019 5.156994 30 C 6.938376 2.343999 3.610239 4.800090 4.718052 31 C 5.618509 1.354345 4.068882 3.688064 3.685883 32 H 8.010757 6.928522 6.835751 4.795592 3.125445 33 H 6.800140 3.421657 5.063996 4.300861 2.135831 34 H 4.095328 4.777485 5.742938 0.978587 3.239794 35 H 2.850033 2.291466 6.232742 3.356609 4.115346 36 H 2.448810 7.260557 10.605075 6.037248 6.850469 37 H 4.421867 8.730759 11.353656 6.564520 7.270833 38 H 6.769234 10.802800 12.664565 7.967300 8.763839 39 H 7.123002 9.740604 9.727604 5.778321 7.419667 40 H 4.927566 7.368847 7.947282 3.605484 5.586767 41 H 6.561875 4.513405 2.589968 2.251706 3.779133 42 H 8.882203 4.504970 2.597594 5.994445 6.126436 43 H 7.381949 2.556206 4.510002 5.769647 5.448388 44 H 4.173008 2.315772 6.154467 3.361695 2.073076 45 H 3.510868 3.843085 6.772336 2.722574 2.043774 46 H 4.197736 4.649410 5.471674 2.625823 5.183777 47 H 3.448839 4.389151 6.575371 3.942620 5.960721 48 H 4.603688 3.466580 4.885255 3.364312 5.263039 6 7 8 9 10 6 N 0.000000 7 N 2.262463 0.000000 8 N 4.420890 6.413737 0.000000 9 N 9.112758 11.192988 7.633063 0.000000 10 C 1.321798 1.358165 5.716048 9.874785 0.000000 11 C 2.203477 1.322379 5.648604 11.279824 2.087296 12 C 2.434353 3.603125 3.357029 10.008805 3.473504 13 C 3.301613 4.416890 2.960167 9.994072 4.295573 14 C 4.611125 5.899447 2.477801 10.052293 5.731049 15 C 5.744026 6.938015 3.182255 10.386341 6.789501 16 C 4.708703 6.429405 1.305165 8.894707 5.981607 17 C 6.025236 8.038782 2.306448 7.759997 7.341890 18 C 5.221111 7.350165 1.378708 6.862303 6.527197 19 C 8.183009 10.323820 6.487285 1.163182 9.032171 20 C 5.592705 7.833368 2.463190 5.393004 6.814391 21 C 6.501765 8.755655 3.731520 4.832331 7.677931 22 C 7.216316 9.466389 4.877230 3.510229 8.282097 23 C 7.134466 9.343283 5.090395 2.592220 8.105577 24 C 6.313473 8.481700 4.253859 3.510860 7.287765 25 C 5.490686 7.688720 2.873389 4.833536 6.601866 26 C 4.032392 4.378866 4.419566 11.328759 4.664590 27 C 4.408506 4.491435 5.176258 11.495081 4.791959 28 C 5.495211 5.070776 6.526802 12.808665 5.641758 29 C 6.187241 5.527906 7.203148 13.900079 6.315191 30 C 5.926118 5.432514 6.684654 13.772870 6.218644 31 C 4.917299 4.877510 5.358820 12.553745 5.442723 32 H 2.101107 2.151183 6.335766 9.566221 1.081948 33 H 3.232314 2.149394 6.145174 12.230003 3.147188 34 H 3.256824 5.040231 1.893781 8.151425 4.398716 35 H 5.086725 6.133023 3.320701 10.945102 6.145228 36 H 6.897339 8.931368 3.350474 7.716365 8.198153 37 H 6.876680 9.084613 4.070994 5.636013 8.077663 38 H 8.046471 10.275788 5.834816 3.492981 9.079619 39 H 6.570334 8.623599 4.894447 3.494472 7.422424 40 H 5.086026 7.177983 2.529692 5.647303 6.174675 41 H 4.199202 4.559373 4.918363 10.686984 4.596404 42 H 7.135524 6.255134 8.276736 14.901592 7.141625 43 H 6.722579 6.102689 7.446955 14.686442 6.987250 44 H 3.260929 3.958561 4.071814 10.940268 4.118457 45 H 2.520634 4.187588 2.744213 9.183065 3.750132 46 H 5.646085 6.970845 3.002343 9.665246 6.675997 47 H 6.641507 7.926501 3.484674 10.577883 7.749098 48 H 6.090950 6.949530 4.187043 11.347154 6.994523 11 12 13 14 15 11 C 0.000000 12 C 2.523871 0.000000 13 C 3.385219 1.554040 0.000000 14 C 4.794774 2.543435 1.565484 0.000000 15 C 5.893163 3.918151 2.563110 1.534446 0.000000 16 C 5.448962 2.967262 2.520712 1.504506 2.481814 17 C 7.213999 4.790377 4.817068 3.915914 4.671111 18 C 6.658721 4.373585 4.262970 3.671228 4.353579 19 C 10.322771 8.933785 8.911292 8.920947 9.283683 20 C 7.359967 5.344330 5.271253 4.934077 5.490663 21 C 8.345679 6.385651 6.515883 6.144914 6.779598 22 C 9.216151 7.460450 7.580464 7.343750 7.899218 23 C 9.211574 7.648052 7.613339 7.544228 7.952757 24 C 8.327966 6.805037 6.582749 6.601637 6.893742 25 C 7.360478 5.611326 5.329329 5.239899 5.581106 26 C 3.310645 2.517851 1.524730 2.537792 2.997795 27 C 3.734998 3.586686 2.534381 3.623066 3.664978 28 C 4.400093 4.728022 3.809354 4.770677 4.656972 29 C 4.705753 5.088193 4.353996 5.126400 5.095480 30 C 4.370225 4.398766 3.851218 4.424644 4.635815 31 C 3.675736 3.113088 2.564215 3.127712 3.615659 32 H 3.132275 4.460362 5.221514 6.635382 7.641315 33 H 1.081053 2.858870 3.589344 4.869071 5.913915 34 H 4.397390 2.660645 1.921507 2.467834 3.065149 35 H 4.908292 2.736599 2.168959 1.093449 2.154745 36 H 8.136006 5.751201 5.877487 4.952116 5.668642 37 H 8.593887 6.542594 6.809258 6.309486 7.052682 38 H 10.052017 8.321175 8.541834 8.273566 8.876410 39 H 8.573654 7.260704 6.923604 7.078626 7.238591 40 H 6.816042 5.127884 4.615101 4.618903 4.812443 41 H 4.025457 3.827285 2.725972 3.862813 3.817729 42 H 5.538656 6.136345 5.437879 6.177099 6.059147 43 H 5.016552 5.079919 4.700723 5.099938 5.348332 44 H 2.722143 1.091095 2.189795 2.813599 4.225207 45 H 3.301326 1.091239 2.177436 2.730932 4.177168 46 H 6.076922 4.224755 2.785855 2.169927 1.092476 47 H 6.844387 4.710467 3.514278 2.171680 1.092987 48 H 5.875975 4.241043 2.831155 2.174937 1.092736 16 17 18 19 20 16 C 0.000000 17 C 2.433083 0.000000 18 C 2.230056 1.371784 0.000000 19 C 7.740980 6.610355 5.699123 0.000000 20 C 3.597735 2.535465 1.469374 4.229823 0.000000 21 C 4.721559 3.028528 2.502326 3.717647 1.403182 22 C 5.978608 4.406069 3.773987 2.452267 2.424818 23 C 6.328264 5.206245 4.270091 1.429039 2.800785 24 C 5.547256 4.943828 3.764750 2.452494 2.425201 25 C 4.163998 3.763412 2.487137 3.718458 1.402589 26 C 3.864136 6.247628 5.750518 10.274981 6.753352 27 C 4.871088 7.234971 6.545444 10.506647 7.357426 28 C 6.126372 8.528924 7.899310 11.841521 8.738184 29 C 6.579035 8.992998 8.549480 12.893501 9.539047 30 C 5.875194 8.225686 7.963630 12.715112 9.088863 31 C 4.533620 6.863786 6.610949 11.474917 7.760300 32 H 6.766523 7.939744 7.037026 8.818747 7.112206 33 H 5.728102 7.628683 7.208434 11.242969 8.058913 34 H 2.417065 4.165594 3.147106 7.088131 3.759487 35 H 2.120026 4.266540 4.333004 9.800422 5.701685 36 H 3.491801 1.080597 2.215777 6.606500 2.940226 37 H 4.826302 2.741796 2.728883 4.583155 2.163249 38 H 6.865158 5.069194 4.647661 2.675236 3.408030 39 H 6.190062 5.882712 4.634271 2.675980 3.408523 40 H 3.788324 4.034715 2.688614 4.592443 2.152785 41 H 4.886642 7.128372 6.264093 9.741303 6.889766 42 H 7.643332 10.059832 9.626172 13.911081 10.609665 43 H 6.521865 8.789568 8.667955 13.610697 9.867737 44 H 3.382112 5.146395 4.999734 9.849430 6.110690 45 H 2.552419 3.926563 3.522960 8.093813 4.458014 46 H 2.767066 4.793672 4.195433 8.599506 5.099284 47 H 2.691680 4.480538 4.406080 9.465653 5.600638 48 H 3.436787 5.705796 5.408943 10.260514 6.536880 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411699 1.402838 0.000000 24 C 2.790608 2.428429 1.401901 0.000000 25 C 2.415825 2.790359 2.411585 1.386191 0.000000 26 C 8.025084 9.064010 9.017027 7.909448 6.701460 27 C 8.688943 9.594446 9.347314 8.125648 7.043415 28 C 10.072698 10.978185 10.706650 9.463334 8.405865 29 C 10.836761 11.841596 11.696485 10.508259 9.369829 30 C 10.320722 11.425389 11.443418 10.350204 9.122951 31 C 8.966480 10.095144 10.174765 9.133960 7.874823 32 H 7.883262 8.317955 8.036094 7.273845 6.781724 33 H 9.071776 10.027729 10.081373 9.181014 8.132827 34 H 5.091849 5.987189 5.834029 4.716825 3.521569 35 H 6.800392 8.070349 8.400993 7.546378 6.172231 36 H 2.933041 4.252927 5.274618 5.287133 4.290151 37 H 1.085047 2.133097 3.389813 3.875415 3.404235 38 H 2.147080 1.084641 2.159642 3.410919 3.874972 39 H 3.875376 3.411189 2.158875 1.084776 2.148282 40 H 3.397949 3.874562 3.394838 2.142623 1.084227 41 H 8.239554 9.030742 8.652150 7.377866 6.396442 42 H 11.914257 12.908019 12.734014 11.525272 10.408824 43 H 11.052988 12.209625 12.310649 11.263487 10.003821 44 H 7.072262 8.225142 8.535072 7.760617 6.530001 45 H 5.397178 6.493142 6.788832 6.071260 4.885447 46 H 6.454770 7.446737 7.331002 6.176462 4.942860 47 H 6.796167 7.957809 8.119008 7.156691 5.841018 48 H 7.840875 8.947372 8.951972 7.841545 6.556848 26 27 28 29 30 26 C 0.000000 27 C 1.395919 0.000000 28 C 2.410088 1.386646 0.000000 29 C 2.829367 2.430626 1.386345 0.000000 30 C 2.445930 2.787412 2.382856 1.391450 0.000000 31 C 1.396827 2.381134 2.724158 2.396878 1.385684 32 H 5.635453 5.625221 6.448227 7.211532 7.220373 33 H 3.155289 3.676175 4.088186 4.084227 3.610707 34 H 3.195406 3.613450 4.998532 5.880095 5.635094 35 H 2.766753 4.044873 5.003178 5.060858 4.107511 36 H 7.302931 8.311762 9.600684 10.034778 9.223372 37 H 8.329759 9.135053 10.505761 11.156043 10.515409 38 H 10.041679 10.618002 12.003775 12.837435 12.374847 39 H 8.131419 8.162346 9.445584 10.583000 10.567078 40 H 5.884490 6.109029 7.448985 8.462488 8.308117 41 H 2.147655 1.082779 2.148324 3.405988 3.870101 42 H 3.913336 3.407318 2.149199 1.084157 2.164567 43 H 3.413270 3.871325 3.380659 2.164501 1.084437 44 H 2.743540 3.993637 4.933273 4.990783 4.055896 45 H 3.462507 4.490752 5.716552 6.140796 5.435890 46 H 3.322087 3.652014 4.731795 5.436770 5.219795 47 H 4.007812 4.727386 5.639366 5.960188 5.405495 48 H 2.666994 3.194008 3.929244 4.235273 3.845349 31 32 33 34 35 31 C 0.000000 32 H 6.481678 0.000000 33 H 3.108434 4.163286 0.000000 34 H 4.433495 5.031700 4.971917 0.000000 35 H 2.835766 7.124066 4.778317 3.471665 0.000000 36 H 7.863459 8.746211 8.555805 5.208607 5.210393 37 H 9.137735 8.350054 9.253873 5.621161 6.811959 38 H 11.028605 9.072708 10.866845 7.011240 8.937360 39 H 9.428401 7.318617 9.452139 5.006574 8.085576 40 H 7.119606 6.422947 7.549590 2.736932 5.634465 41 H 3.369793 5.286646 4.235857 3.175669 4.524489 42 H 3.390693 7.994043 4.851699 6.934497 6.067730 43 H 2.136599 8.009386 4.116042 6.555847 4.579844 44 H 2.810151 5.155877 2.681826 3.640929 2.559952 45 H 4.107451 4.599727 3.789114 2.554076 3.020474 46 H 4.245947 7.420843 6.251601 2.645556 3.063050 47 H 4.427996 8.598105 6.832934 3.872241 2.513604 48 H 3.063539 7.890125 5.736765 3.742442 2.475778 36 37 38 39 40 36 H 0.000000 37 H 2.315460 0.000000 38 H 4.713161 2.456874 0.000000 39 H 6.300646 4.960153 4.306786 0.000000 40 H 4.762091 4.301343 4.959186 2.472130 0.000000 41 H 8.205461 8.796703 10.076465 7.312567 5.416159 42 H 11.097719 12.239331 13.909093 11.558516 9.481242 43 H 9.738591 11.164449 13.127637 11.532530 9.230838 44 H 6.040823 7.087461 9.031605 8.274146 6.092086 45 H 4.835130 5.503953 7.311772 6.641884 4.578040 46 H 5.802582 6.885479 8.470622 6.406511 4.067007 47 H 5.368186 6.975618 8.885149 7.578878 5.186873 48 H 6.700582 8.116326 9.935223 8.109918 5.722135 41 42 43 44 45 41 H 0.000000 42 H 4.291645 0.000000 43 H 4.954093 2.522195 0.000000 44 H 4.479210 5.990866 4.534933 0.000000 45 H 4.566947 7.200002 6.087323 1.771833 0.000000 46 H 3.492544 6.391353 6.054626 4.766454 4.408109 47 H 4.896112 6.873756 5.984895 4.908507 4.822724 48 H 3.558681 5.131653 4.541030 4.415075 4.737660 46 47 48 46 H 0.000000 47 H 1.775434 0.000000 48 H 1.775030 1.770884 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293183 0.0726484 0.0656508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0923130625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000924 0.000073 0.000079 Rot= 1.000000 0.000002 -0.000012 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2811 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2442 2196. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20985024 A.U. after 7 cycles NFock= 7 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 -0.000039893 -0.000014037 0.000004818 2 9 -0.000044880 0.000082152 -0.000046359 3 9 0.000047272 -0.000021464 -0.000026608 4 8 0.000050897 0.000021945 0.000090129 5 7 0.000051526 0.000012048 0.000025661 6 7 -0.000009811 0.000023272 0.000023386 7 7 0.000062098 0.000075022 0.000025486 8 7 -0.000172931 -0.000185943 0.000124680 9 7 0.000012985 -0.000066525 0.000032099 10 6 0.000001430 -0.000019897 -0.000043263 11 6 -0.000018881 0.000042402 -0.000037591 12 6 -0.000036543 0.000069005 0.000051979 13 6 0.000031653 0.000019412 -0.000108262 14 6 -0.000084949 -0.000079054 0.000102107 15 6 -0.000051682 -0.000025372 -0.000011273 16 6 -0.000051307 -0.000042861 0.000036406 17 6 -0.000031863 0.000041832 0.000022022 18 6 -0.000022075 -0.000013891 -0.000078123 19 6 -0.000001038 0.000101093 -0.000051850 20 6 -0.000014687 -0.000001408 -0.000012295 21 6 -0.000012077 0.000007662 0.000033162 22 6 -0.000018569 -0.000004724 0.000034551 23 6 -0.000006627 -0.000040395 0.000000075 24 6 0.000026036 -0.000020376 -0.000014597 25 6 0.000026008 -0.000010701 -0.000021054 26 6 -0.000036629 0.000088897 -0.000052234 27 6 -0.000004831 0.000001066 0.000005274 28 6 -0.000025689 0.000014375 0.000007555 29 6 -0.000021675 0.000008030 0.000015749 30 6 -0.000010864 0.000019979 0.000008875 31 6 0.000060047 -0.000131493 -0.000038648 32 1 -0.000002392 -0.000005724 -0.000003444 33 1 0.000010371 0.000026990 0.000025199 34 1 0.000331399 0.000054019 -0.000082927 35 1 0.000007391 -0.000074819 0.000034825 36 1 -0.000009107 0.000011971 -0.000001874 37 1 0.000010576 -0.000015379 0.000008511 38 1 -0.000009024 -0.000001149 -0.000002273 39 1 -0.000003037 -0.000003562 -0.000010410 40 1 -0.000005193 -0.000009369 0.000022811 41 1 -0.000006387 0.000001687 -0.000016055 42 1 0.000002432 0.000002047 -0.000005970 43 1 0.000004369 0.000001086 0.000003354 44 1 0.000037058 0.000029110 -0.000015319 45 1 0.000006234 0.000057046 -0.000049181 46 1 -0.000025398 -0.000027047 -0.000029196 47 1 0.000001004 0.000014497 0.000005695 48 1 -0.000002746 -0.000011456 0.000014400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331399 RMS 0.000052480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732963 RMS 0.000115826 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= -1.32D-06 DEPred=-1.53D-06 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-03 DXNew= 1.2707D-01 1.4507D-02 Trust test= 8.66D-01 RLast= 4.84D-03 DXMaxT set to 7.56D-02 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00311 0.00555 0.00686 0.00833 Eigenvalues --- 0.00916 0.01166 0.01229 0.01513 0.01573 Eigenvalues --- 0.01721 0.01791 0.01947 0.02058 0.02066 Eigenvalues --- 0.02111 0.02134 0.02139 0.02162 0.02173 Eigenvalues --- 0.02174 0.02191 0.02203 0.02208 0.02210 Eigenvalues --- 0.02227 0.02230 0.02238 0.02246 0.02255 Eigenvalues --- 0.02260 0.02320 0.02429 0.02477 0.02497 Eigenvalues --- 0.02905 0.04142 0.04407 0.05010 0.05116 Eigenvalues --- 0.05391 0.05558 0.05610 0.05902 0.06184 Eigenvalues --- 0.06919 0.07468 0.08436 0.09586 0.12719 Eigenvalues --- 0.15534 0.15715 0.15839 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16014 0.16029 0.16227 0.16822 Eigenvalues --- 0.18504 0.18857 0.20761 0.21805 0.22025 Eigenvalues --- 0.22274 0.22792 0.22924 0.23411 0.23596 Eigenvalues --- 0.23798 0.23951 0.24572 0.24934 0.24986 Eigenvalues --- 0.25000 0.25005 0.25143 0.25692 0.25777 Eigenvalues --- 0.25979 0.27177 0.29003 0.29226 0.29758 Eigenvalues --- 0.30174 0.31930 0.33305 0.34341 0.34427 Eigenvalues --- 0.34505 0.34559 0.34589 0.34768 0.35325 Eigenvalues --- 0.35402 0.35415 0.35448 0.35484 0.35491 Eigenvalues --- 0.35654 0.35770 0.35821 0.35900 0.36000 Eigenvalues --- 0.37740 0.38787 0.40980 0.41621 0.42344 Eigenvalues --- 0.42826 0.43036 0.45077 0.45394 0.46143 Eigenvalues --- 0.46590 0.46648 0.46868 0.46933 0.47449 Eigenvalues --- 0.47631 0.47992 0.48217 0.49746 0.52075 Eigenvalues --- 0.52284 0.53375 0.54131 0.56099 0.59237 Eigenvalues --- 0.63117 0.63735 1.25959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.71755373D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05583 -0.05438 0.00930 0.11035 -0.05377 RFO-DIIS coefs: 2.84430 -0.92079 -0.68089 -0.50453 -0.80542 Iteration 1 RMS(Cart)= 0.00063465 RMS(Int)= 0.00000940 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28250 0.00007 -0.00014 0.00005 -0.00008 3.28243 R2 3.24034 -0.00005 0.00005 -0.00010 -0.00005 3.24030 R3 2.55934 0.00004 0.00005 -0.00003 0.00002 2.55936 R4 2.54123 0.00006 -0.00006 0.00001 -0.00005 2.54118 R5 2.65301 0.00027 -0.00004 0.00009 0.00005 2.65306 R6 1.84926 -0.00016 0.00005 0.00001 0.00006 1.84933 R7 2.55211 -0.00000 -0.00004 -0.00003 -0.00007 2.55205 R8 2.54271 0.00010 0.00003 0.00005 0.00008 2.54279 R9 2.73281 0.00016 -0.00013 0.00016 0.00003 2.73284 R10 2.49784 0.00002 0.00002 -0.00001 0.00000 2.49784 R11 2.56656 -0.00000 -0.00005 0.00008 0.00004 2.56660 R12 2.49894 0.00006 -0.00007 0.00002 -0.00005 2.49889 R13 2.46640 0.00001 -0.00001 0.00009 0.00009 2.46649 R14 2.60538 0.00000 -0.00006 0.00002 -0.00004 2.60534 R15 2.19810 0.00006 -0.00004 0.00007 0.00003 2.19812 R16 2.04458 -0.00000 -0.00001 -0.00000 -0.00001 2.04457 R17 2.04289 -0.00001 0.00003 -0.00004 -0.00002 2.04288 R18 2.93671 0.00024 -0.00010 0.00028 0.00017 2.93688 R19 2.06187 -0.00001 0.00005 -0.00011 -0.00005 2.06182 R20 2.06214 -0.00006 0.00007 -0.00010 -0.00003 2.06211 R21 2.95834 0.00067 -0.00018 0.00043 0.00024 2.95858 R22 2.88132 0.00016 0.00001 0.00018 0.00018 2.88151 R23 2.89968 0.00005 0.00002 0.00001 0.00003 2.89971 R24 2.84310 0.00023 -0.00012 0.00010 -0.00002 2.84308 R25 2.06632 -0.00006 0.00007 -0.00012 -0.00006 2.06626 R26 2.06448 -0.00001 -0.00000 0.00001 0.00001 2.06449 R27 2.06545 -0.00001 0.00004 -0.00007 -0.00004 2.06541 R28 2.06497 -0.00002 -0.00002 0.00002 -0.00000 2.06497 R29 2.59230 0.00001 0.00003 0.00001 0.00003 2.59233 R30 2.04203 0.00000 -0.00001 0.00002 0.00000 2.04204 R31 2.77671 0.00004 -0.00002 0.00004 0.00002 2.77674 R32 2.70049 -0.00002 0.00009 -0.00016 -0.00008 2.70042 R33 2.65163 0.00005 -0.00008 0.00016 0.00008 2.65171 R34 2.65051 0.00004 -0.00011 0.00019 0.00007 2.65058 R35 2.61764 0.00001 0.00002 -0.00004 -0.00002 2.61762 R36 2.05044 -0.00001 0.00002 -0.00004 -0.00002 2.05042 R37 2.65098 0.00004 -0.00009 0.00018 0.00009 2.65107 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64921 0.00001 -0.00006 0.00010 0.00004 2.64925 R40 2.61952 -0.00000 0.00003 -0.00005 -0.00002 2.61950 R41 2.04993 0.00000 -0.00001 0.00002 0.00001 2.04994 R42 2.04889 -0.00002 0.00001 -0.00002 -0.00001 2.04888 R43 2.63790 0.00003 -0.00004 0.00006 0.00002 2.63792 R44 2.63962 0.00003 0.00002 -0.00000 0.00002 2.63964 R45 2.62038 0.00001 -0.00000 0.00004 0.00003 2.62042 R46 2.04616 -0.00001 -0.00001 0.00002 0.00001 2.04616 R47 2.61981 -0.00001 -0.00003 0.00006 0.00002 2.61984 R48 2.62946 -0.00002 0.00004 -0.00006 -0.00003 2.62943 R49 2.04876 0.00001 -0.00001 0.00003 0.00002 2.04878 R50 2.61856 -0.00000 -0.00002 0.00001 -0.00001 2.61855 R51 2.04929 -0.00000 0.00001 -0.00002 -0.00001 2.04928 A1 1.56448 0.00006 -0.00007 0.00004 -0.00002 1.56446 A2 1.85240 0.00051 0.00027 0.00009 0.00036 1.85276 A3 1.91339 -0.00004 0.00001 0.00003 0.00004 1.91343 A4 2.11157 -0.00000 0.00015 -0.00011 0.00003 2.11160 A5 2.25777 0.00004 -0.00013 0.00010 -0.00004 2.25772 A6 1.78783 0.00002 -0.00005 -0.00002 -0.00006 1.78777 A7 1.78499 -0.00003 -0.00001 -0.00005 -0.00006 1.78493 A8 1.96098 0.00004 -0.00000 -0.00012 -0.00011 1.96087 A9 2.01008 0.00003 0.00004 0.00004 0.00008 2.01016 A10 2.12157 -0.00002 -0.00002 -0.00006 -0.00007 2.12150 A11 2.15151 -0.00001 -0.00002 0.00002 -0.00001 2.15151 A12 1.92849 0.00001 0.00002 -0.00000 0.00000 1.92849 A13 2.14599 0.00001 0.00008 -0.00013 -0.00007 2.14592 A14 2.20865 -0.00003 -0.00005 0.00013 0.00007 2.20872 A15 1.96832 0.00018 0.00009 -0.00004 0.00005 1.96837 A16 1.89853 -0.00010 -0.00015 0.00016 0.00002 1.89855 A17 1.85828 -0.00005 0.00004 0.00009 0.00014 1.85841 A18 1.92923 -0.00001 -0.00010 0.00004 -0.00006 1.92917 A19 1.91214 -0.00004 0.00002 -0.00003 -0.00001 1.91214 A20 1.89479 0.00002 0.00010 -0.00024 -0.00014 1.89466 A21 1.91727 -0.00011 -0.00003 0.00008 0.00003 1.91730 A22 1.92480 0.00032 0.00001 0.00004 0.00003 1.92483 A23 1.87289 -0.00012 0.00015 -0.00003 0.00013 1.87301 A24 1.90658 0.00005 -0.00010 0.00012 0.00001 1.90660 A25 1.91513 0.00006 0.00004 -0.00022 -0.00018 1.91495 A26 1.92702 -0.00021 -0.00004 0.00001 -0.00003 1.92699 A27 1.94682 -0.00009 0.00013 -0.00012 -0.00001 1.94681 A28 1.92633 0.00073 -0.00020 0.00013 -0.00008 1.92625 A29 1.88498 -0.00025 -0.00007 0.00020 0.00013 1.88511 A30 1.91116 -0.00039 -0.00013 0.00027 0.00010 1.91126 A31 1.90249 0.00013 0.00017 -0.00017 -0.00001 1.90249 A32 1.89091 -0.00014 0.00017 -0.00032 -0.00014 1.89077 A33 1.92427 0.00007 -0.00007 0.00012 0.00005 1.92432 A34 1.92616 -0.00003 0.00008 -0.00010 -0.00002 1.92614 A35 1.93093 0.00000 0.00003 -0.00005 -0.00003 1.93089 A36 1.89646 -0.00002 -0.00002 0.00004 0.00002 1.89648 A37 1.89614 -0.00003 -0.00004 0.00007 0.00001 1.89615 A38 1.88900 0.00000 0.00005 -0.00007 -0.00002 1.88898 A39 1.98167 -0.00009 0.00011 0.00001 0.00008 1.98175 A40 2.14425 -0.00034 0.00030 -0.00014 0.00010 2.14435 A41 2.15698 0.00042 -0.00024 0.00012 -0.00018 2.15680 A42 1.92828 -0.00003 0.00006 -0.00005 -0.00000 1.92827 A43 2.10559 0.00000 -0.00004 -0.00003 -0.00007 2.10552 A44 2.24907 0.00003 -0.00001 0.00007 0.00007 2.24913 A45 1.98926 0.00002 -0.00006 0.00012 0.00006 1.98932 A46 2.08915 -0.00001 0.00001 -0.00004 -0.00003 2.08912 A47 2.20470 -0.00000 0.00006 -0.00008 -0.00002 2.20468 A48 2.11464 0.00005 0.00002 -0.00005 -0.00003 2.11460 A49 2.09401 -0.00004 0.00004 -0.00004 -0.00001 2.09400 A50 2.07454 -0.00001 -0.00005 0.00009 0.00004 2.07458 A51 2.10882 -0.00000 0.00004 -0.00006 -0.00002 2.10880 A52 2.09853 0.00002 -0.00007 0.00011 0.00004 2.09856 A53 2.07568 -0.00001 0.00003 -0.00005 -0.00001 2.07566 A54 2.09035 -0.00001 0.00006 -0.00011 -0.00005 2.09030 A55 2.09913 -0.00001 0.00007 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D44 1.02665 -0.00002 -0.00008 -0.00016 -0.00025 1.02640 D45 1.00937 -0.00004 0.00019 -0.00012 0.00005 1.00942 D46 3.13811 -0.00009 -0.00012 0.00023 0.00012 3.13823 D47 -1.08090 0.00001 -0.00004 0.00004 -0.00002 -1.08092 D48 -0.01266 0.00013 -0.00030 0.00028 -0.00002 -0.01268 D49 -3.13980 0.00012 -0.00009 -0.00006 -0.00015 -3.13995 D50 2.06979 -0.00003 -0.00024 0.00023 -0.00000 2.06979 D51 -1.05734 -0.00005 -0.00002 -0.00011 -0.00013 -1.05748 D52 -2.11095 -0.00007 -0.00036 0.00024 -0.00012 -2.11107 D53 1.04510 -0.00008 -0.00015 -0.00009 -0.00025 1.04485 D54 1.00608 0.00030 -0.00047 0.00036 -0.00010 1.00598 D55 3.10125 0.00030 -0.00046 0.00042 -0.00005 3.10120 D56 -1.09177 0.00028 -0.00035 0.00023 -0.00012 -1.09189 D57 -1.13140 -0.00030 -0.00016 0.00009 -0.00006 -1.13146 D58 0.96377 -0.00030 -0.00016 0.00015 -0.00001 0.96376 D59 3.05394 -0.00032 -0.00005 -0.00003 -0.00008 3.05386 D60 3.08597 0.00002 -0.00037 0.00042 0.00005 3.08603 D61 -1.10204 0.00002 -0.00037 0.00048 0.00010 -1.10194 D62 0.98813 0.00001 -0.00025 0.00029 0.00003 0.98816 D63 2.38247 -0.00007 -0.00039 0.00034 -0.00006 2.38241 D64 -0.78645 -0.00020 -0.00008 0.00006 -0.00003 -0.78648 D65 -1.75107 0.00004 -0.00052 0.00046 -0.00005 -1.75112 D66 1.36320 -0.00009 -0.00020 0.00017 -0.00003 1.36317 D67 0.32193 -0.00011 -0.00031 0.00022 -0.00009 0.32185 D68 -2.84699 -0.00024 0.00001 -0.00006 -0.00006 -2.84705 D69 -0.01400 0.00006 0.00007 0.00018 0.00026 -0.01374 D70 3.14082 0.00008 -0.00004 0.00022 0.00018 3.14100 D71 3.10327 -0.00000 0.00003 -0.00014 -0.00010 3.10317 D72 -0.02510 0.00002 -0.00008 -0.00009 -0.00017 -0.02527 D73 2.85966 0.00002 0.00008 -0.00012 -0.00004 2.85963 D74 -0.28190 -0.00000 0.00008 -0.00015 -0.00007 -0.28197 D75 -0.29584 -0.00001 0.00020 -0.00016 0.00004 -0.29580 D76 2.84578 -0.00003 0.00020 -0.00019 0.00001 2.84579 D77 3.13159 -0.00002 0.00002 -0.00004 -0.00003 3.13157 D78 -0.02939 -0.00001 -0.00007 0.00012 0.00006 -0.02933 D79 -0.01002 0.00000 0.00002 -0.00001 0.00000 -0.01002 D80 3.11218 0.00001 -0.00007 0.00015 0.00008 3.11226 D81 -3.13479 0.00002 0.00000 0.00001 0.00001 -3.13478 D82 -0.00198 0.00001 0.00005 -0.00011 -0.00006 -0.00204 D83 0.00683 0.00000 -0.00000 -0.00002 -0.00002 0.00681 D84 3.13964 -0.00001 0.00004 -0.00013 -0.00009 3.13955 D85 0.00642 0.00000 -0.00002 0.00007 0.00005 0.00646 D86 3.13817 0.00000 -0.00003 0.00009 0.00005 3.13822 D87 -3.11604 -0.00001 0.00005 -0.00009 -0.00003 -3.11607 D88 0.01572 -0.00001 0.00004 -0.00008 -0.00004 0.01568 D89 3.13826 0.00000 0.00002 -0.00011 -0.00009 3.13817 D90 0.00049 -0.00000 0.00003 -0.00011 -0.00008 0.00041 D91 0.00647 -0.00000 0.00003 -0.00011 -0.00009 0.00639 D92 -3.13129 -0.00001 0.00005 -0.00012 -0.00008 -3.13138 D93 -3.14140 -0.00000 -0.00000 0.00008 0.00007 -3.14133 D94 0.00387 0.00000 -0.00005 0.00011 0.00007 0.00394 D95 -0.00364 0.00000 -0.00002 0.00009 0.00007 -0.00357 D96 -3.14155 0.00001 -0.00006 0.00012 0.00007 -3.14148 D97 -0.00009 -0.00000 0.00000 -0.00002 -0.00002 -0.00011 D98 -3.13287 0.00001 -0.00003 0.00009 0.00005 -3.13281 D99 3.13781 -0.00001 0.00003 -0.00006 -0.00002 3.13779 D100 0.00503 0.00000 0.00000 0.00006 0.00006 0.00509 D101 -3.12776 -0.00001 0.00007 -0.00010 -0.00005 -3.12781 D102 0.01420 -0.00000 -0.00006 0.00010 0.00004 0.01424 D103 0.00018 0.00001 -0.00013 0.00022 0.00008 0.00026 D104 -3.14105 0.00001 -0.00026 0.00042 0.00017 -3.14088 D105 -0.01198 0.00003 -0.00020 0.00036 0.00015 -0.01183 D106 3.12835 0.00000 0.00001 0.00000 0.00000 3.12835 D107 -3.13957 0.00001 -0.00001 0.00003 0.00002 -3.13955 D108 0.00076 -0.00001 0.00019 -0.00032 -0.00013 0.00064 D109 3.14068 0.00000 0.00004 -0.00003 0.00001 3.14069 D110 -0.00083 0.00000 0.00001 -0.00002 -0.00001 -0.00084 D111 -0.00128 -0.00000 0.00014 -0.00023 -0.00008 -0.00136 D112 3.14040 -0.00000 0.00011 -0.00022 -0.00010 3.14029 D113 -3.14097 -0.00000 0.00003 -0.00008 -0.00004 -3.14101 D114 0.00074 -0.00000 -0.00002 -0.00001 -0.00002 0.00072 D115 0.00053 -0.00000 0.00006 -0.00009 -0.00002 0.00052 D116 -3.14094 -0.00000 0.00001 -0.00002 -0.00000 -3.14094 D117 0.00039 -0.00000 -0.00001 -0.00001 -0.00003 0.00037 D118 -3.14051 -0.00000 -0.00000 -0.00001 -0.00001 -3.14052 D119 -3.14132 -0.00000 0.00002 -0.00008 -0.00004 -3.14136 D120 0.00096 -0.00000 0.00003 -0.00007 -0.00003 0.00094 D121 3.13929 -0.00001 0.00008 -0.00012 -0.00005 3.13925 D122 -0.00106 0.00001 -0.00012 0.00022 0.00010 -0.00096 D123 -0.00298 -0.00001 0.00007 -0.00013 -0.00006 -0.00304 D124 3.13985 0.00001 -0.00013 0.00022 0.00009 3.13994 Item Value Threshold Converged? Maximum Force 0.000733 0.000002 NO RMS Force 0.000116 0.000001 NO Maximum Displacement 0.004195 0.000006 NO RMS Displacement 0.000635 0.000004 NO Predicted change in Energy=-8.318300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980405 7.945384 6.684465 2 9 0 -1.993302 10.826073 2.799231 3 9 0 2.384629 9.355490 -0.043276 4 8 0 1.070984 8.409928 4.472276 5 7 0 1.119053 11.187094 5.103923 6 7 0 2.123151 10.905039 5.961850 7 7 0 2.710554 12.603024 4.586760 8 7 0 -0.495603 7.381693 6.484283 9 7 0 3.788596 4.265007 11.979397 10 6 0 3.050583 11.779379 5.611773 11 6 0 1.486744 12.196661 4.293871 12 6 0 -0.109379 10.424138 5.118863 13 6 0 -0.060908 9.187126 4.179302 14 6 0 -1.364475 8.341670 4.371804 15 6 0 -1.387817 7.122202 3.440715 16 6 0 -1.486506 7.885495 5.800271 17 6 0 -2.193275 7.250521 8.040104 18 6 0 -0.869298 7.023343 7.762059 19 6 0 2.999107 4.734807 11.265938 20 6 0 0.124154 6.440939 8.674724 21 6 0 -0.110427 6.374560 10.056609 22 6 0 0.825852 5.813361 10.909351 23 6 0 2.028240 5.310915 10.389836 24 6 0 2.278128 5.378700 9.012033 25 6 0 1.332002 5.939155 8.168092 26 6 0 0.066183 9.645993 2.730720 27 6 0 1.181075 9.285094 1.972178 28 6 0 1.298124 9.719481 0.660521 29 6 0 0.338317 10.512883 0.051200 30 6 0 -0.778661 10.880085 0.795256 31 6 0 -0.893542 10.445996 2.106162 32 1 0 4.004362 11.827207 6.120315 33 1 0 0.840228 12.601038 3.527614 34 1 0 0.882117 7.963451 5.322386 35 1 0 -2.220021 8.982262 4.141055 36 1 0 -2.743490 7.032015 8.944102 37 1 0 -1.025182 6.780628 10.475700 38 1 0 0.636576 5.769546 11.976451 39 1 0 3.207838 4.990084 8.610326 40 1 0 1.521006 5.984529 7.101437 41 1 0 1.950461 8.665106 2.414988 42 1 0 0.463241 10.833295 -0.976977 43 1 0 -1.562029 11.498450 0.371046 44 1 0 -0.934864 11.082102 4.843026 45 1 0 -0.256859 10.095036 6.148771 46 1 0 -0.509836 6.496015 3.615519 47 1 0 -2.285043 6.524260 3.619676 48 1 0 -1.389744 7.436752 2.394233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936374 0.000000 3 F 8.719776 5.422983 0.000000 4 O 4.639324 4.245785 4.796871 0.000000 5 N 5.460068 3.889562 5.608040 2.848498 0.000000 6 N 5.943737 5.191684 6.207336 3.090545 1.350485 7 N 7.647286 5.336578 5.664798 4.503704 2.192074 8 N 2.555790 5.261794 7.402746 2.749479 4.358163 9 N 9.348842 12.678856 13.131215 8.995701 10.115033 10 C 7.226548 5.853201 6.188563 4.070683 2.083152 11 C 6.613903 4.027801 5.262063 3.813664 1.345588 12 C 4.103428 3.015197 5.831790 2.422473 1.446157 13 C 4.042428 2.885289 4.882537 1.403941 2.499420 14 C 2.848977 3.006771 5.880183 2.438486 3.847122 15 C 3.706195 3.807464 5.599743 2.961091 5.057075 16 C 1.736985 4.232031 7.161957 2.929054 4.263144 17 C 1.714691 6.347544 9.525185 4.972827 5.923621 18 C 2.543254 6.352465 8.772127 4.063248 5.325040 19 C 8.188545 11.563425 12.232196 7.961031 9.117952 20 C 3.982809 7.631149 9.466144 4.736451 6.022161 21 C 4.698469 8.719560 10.822150 6.059969 7.014357 22 C 6.073119 9.942281 11.616217 6.945371 7.916184 23 C 6.764372 10.208186 11.195331 6.748165 7.955940 24 C 6.297429 9.301500 9.890643 5.590611 7.096071 25 C 4.982264 7.985254 8.955777 4.453302 6.080735 26 C 5.273126 2.374608 3.626933 2.360190 3.019208 27 C 6.427937 3.624266 2.348522 2.651137 3.664597 28 C 7.598758 4.078248 1.344736 4.036830 4.682923 29 C 7.848959 3.617486 2.352845 4.950266 5.156948 30 C 6.938510 2.343967 3.610254 4.800348 4.718069 31 C 5.618622 1.354355 4.068869 3.688283 3.685965 32 H 8.010854 6.928481 6.835407 4.795679 3.125350 33 H 6.799857 3.421978 5.066559 4.302446 2.135821 34 H 4.095688 4.777965 5.743313 0.978621 3.239713 35 H 2.849953 2.291623 6.233035 3.356782 4.115557 36 H 2.448741 7.260655 10.605146 6.037059 6.850613 37 H 4.421880 8.731041 11.353660 6.564269 7.271223 38 H 6.769190 10.803059 12.664459 7.966992 8.764374 39 H 7.122998 9.740609 9.727244 5.777969 7.420298 40 H 4.927628 7.368845 7.947084 3.605213 5.587334 41 H 6.562002 4.513389 2.590018 2.251895 3.779158 42 H 8.882365 4.504931 2.597583 5.994699 6.126386 43 H 7.382094 2.556201 4.509994 5.769905 5.448418 44 H 4.173024 2.315803 6.154362 3.361755 2.073080 45 H 3.510794 3.843055 6.772432 2.722754 2.043876 46 H 4.197952 4.649344 5.471866 2.626040 5.184095 47 H 3.449066 4.389059 6.575631 3.942789 5.960946 48 H 4.603802 3.466382 4.885581 3.364597 5.263225 6 7 8 9 10 6 N 0.000000 7 N 2.262536 0.000000 8 N 4.420948 6.414229 0.000000 9 N 9.114527 11.195346 7.633110 0.000000 10 C 1.321800 1.358184 5.716324 9.877099 0.000000 11 C 2.203510 1.322355 5.649029 11.281709 2.087243 12 C 2.434355 3.603151 3.357085 10.009797 3.473471 13 C 3.301336 4.417621 2.959981 9.994369 4.295710 14 C 4.611144 5.900102 2.477713 10.052303 5.731327 15 C 5.743943 6.938982 3.182246 10.385947 6.789859 16 C 4.708862 6.429852 1.305212 8.894730 5.981893 17 C 6.025461 8.038807 2.306485 7.759775 7.342030 18 C 5.221405 7.350558 1.378685 6.862239 6.527563 19 C 8.183667 10.324898 6.487158 1.163197 9.033174 20 C 5.593198 7.834041 2.463158 5.392929 6.815027 21 C 6.502396 8.756194 3.731512 4.832154 7.678582 22 C 7.217058 9.467142 4.877205 3.510021 8.282942 23 C 7.135145 9.344308 5.090309 2.592196 8.106546 24 C 6.314116 8.482977 4.253831 3.510993 7.288837 25 C 5.491213 7.689830 2.873372 4.833598 6.602764 26 C 4.031938 4.379682 4.419490 11.329139 4.664595 27 C 4.407858 4.492660 5.176222 11.495428 4.791990 28 C 5.494571 5.071994 6.526785 12.809008 5.641736 29 C 6.186696 5.528788 7.203078 13.900441 6.315091 30 C 5.925777 5.433105 6.684602 13.773311 6.218575 31 C 4.917062 4.878077 5.358755 12.554195 5.442733 32 H 2.101061 2.151192 6.335989 9.568817 1.081942 33 H 3.232308 2.149398 6.145560 12.231718 3.147144 34 H 3.256075 5.040830 1.893822 8.151190 4.398557 35 H 5.086798 6.133444 3.320566 10.945116 6.145416 36 H 6.897705 8.931358 3.350519 7.716054 8.198364 37 H 6.877326 9.084913 4.071012 5.635770 8.078191 38 H 8.047273 10.276445 5.834788 3.492689 9.080454 39 H 6.570971 8.625151 4.894418 3.494804 7.423649 40 H 5.086517 7.179352 2.529754 5.647408 6.175677 41 H 4.198495 4.560869 4.918287 10.687261 4.596564 42 H 7.134968 6.255998 8.276675 14.901946 7.141501 43 H 6.722334 6.103055 7.446920 14.686922 6.987154 44 H 3.261070 3.958275 4.071818 10.941281 4.118368 45 H 2.521010 4.187531 2.744413 9.184288 3.750273 46 H 5.646006 6.972071 3.002404 9.664800 6.676492 47 H 6.641474 7.927332 3.484718 10.577252 7.749428 48 H 6.090759 6.950538 4.187007 11.346829 6.994817 11 12 13 14 15 11 C 0.000000 12 C 2.523898 0.000000 13 C 3.386098 1.554131 0.000000 14 C 4.795465 2.543627 1.565612 0.000000 15 C 5.894160 3.918338 2.563223 1.534462 0.000000 16 C 5.449368 2.967407 2.520737 1.504496 2.481907 17 C 7.213952 4.790419 4.816972 3.915858 4.671146 18 C 6.659015 4.373714 4.262816 3.671105 4.353464 19 C 10.323576 8.934075 8.911074 8.920728 9.283258 20 C 7.360493 5.344582 5.271111 4.933955 5.490449 21 C 8.346075 6.385954 6.515805 6.144848 6.779435 22 C 9.216717 7.460809 7.580382 7.343663 7.898982 23 C 9.212356 7.648374 7.613165 7.544051 7.952389 24 C 8.328982 6.805396 6.582589 6.601475 6.893369 25 C 7.361380 5.611635 5.329161 5.239739 5.580780 26 C 3.311699 2.517848 1.524828 2.537951 2.997954 27 C 3.736431 3.586686 2.534465 3.623269 3.665230 28 C 4.401504 4.728046 3.809486 4.770892 4.657211 29 C 4.706831 5.088174 4.354106 5.126527 5.095593 30 C 4.371011 4.398796 3.851369 4.424751 4.635861 31 C 3.676502 3.113159 2.564360 3.127795 3.615653 32 H 3.132219 4.460311 5.221492 6.635561 7.641527 33 H 1.081043 2.858797 3.590479 4.869865 5.915182 34 H 4.398124 2.660727 1.921800 2.468568 3.066103 35 H 4.908750 2.736773 2.169148 1.093417 2.154730 36 H 8.135914 5.751304 5.877420 4.952049 5.668620 37 H 8.594080 6.542902 6.809235 6.309479 7.052602 38 H 10.052493 8.321549 8.541772 8.273492 8.876183 39 H 8.574888 7.261073 6.923426 7.078435 7.238152 40 H 6.817198 5.128243 4.614970 4.618767 4.812113 41 H 4.027048 3.827281 2.725970 3.862970 3.817953 42 H 5.539690 6.136332 5.437997 6.177232 6.059260 43 H 5.017078 5.079970 4.700893 5.100034 5.348342 44 H 2.721764 1.091067 2.189809 2.813642 4.225216 45 H 3.301156 1.091223 2.177500 2.731065 4.177365 46 H 6.078146 4.224992 2.785941 2.169980 1.092482 47 H 6.845221 4.710640 3.514372 2.171663 1.092966 48 H 5.877035 4.241158 2.831269 2.174925 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.433015 0.000000 18 C 2.229991 1.371800 0.000000 19 C 7.740870 6.610269 5.699046 0.000000 20 C 3.597700 2.535477 1.469387 4.229732 0.000000 21 C 4.721538 3.028507 2.502351 3.717589 1.403225 22 C 5.978581 4.406034 3.773994 2.452238 2.424828 23 C 6.328191 5.206199 4.270052 1.428999 2.800734 24 C 5.547243 4.943866 3.764781 2.452447 2.425229 25 C 4.163988 3.763462 2.487177 3.718379 1.402626 26 C 3.864239 6.247639 5.750460 10.274810 6.753289 27 C 4.871259 7.235015 6.545400 10.506394 7.357338 28 C 6.126557 8.529002 7.899286 11.841249 8.738105 29 C 6.579131 8.993028 8.549419 12.893266 9.538960 30 C 5.875269 8.225733 7.963606 12.714997 9.088845 31 C 4.533676 6.863821 6.610924 11.474837 7.760296 32 H 6.766768 7.939921 7.037400 8.819870 7.112869 33 H 5.728439 7.628417 7.208584 11.243665 8.059300 34 H 2.417608 4.165609 3.146945 7.087425 3.759085 35 H 2.119892 4.266406 4.332838 9.800210 5.701546 36 H 3.491720 1.080599 2.215829 6.606475 2.940292 37 H 4.826301 2.741783 2.728930 4.583095 2.163302 38 H 6.865122 5.069139 4.647662 2.675270 3.408041 39 H 6.190047 5.882751 4.634300 2.676006 3.408554 40 H 3.788381 4.034813 2.688700 4.592348 2.152844 41 H 4.886786 7.128361 6.263992 9.740956 6.889602 42 H 7.643437 10.059875 9.626118 13.910828 10.609576 43 H 6.521935 8.789642 8.667960 13.610638 9.867760 44 H 3.382148 5.146447 4.999858 9.849775 6.110959 45 H 2.552559 3.926591 3.523220 8.094366 4.458479 46 H 2.767251 4.793766 4.195364 8.599037 5.099071 47 H 2.691769 4.480632 4.405991 9.465184 5.600418 48 H 3.436834 5.705804 5.408819 10.260100 6.536673 21 22 23 24 25 21 C 0.000000 22 C 1.385183 0.000000 23 C 2.411696 1.402884 0.000000 24 C 2.790712 2.428549 1.401920 0.000000 25 C 2.415921 2.790432 2.411552 1.386182 0.000000 26 C 8.025092 9.064003 9.016908 7.909322 6.701340 27 C 8.688912 9.594382 9.347125 8.125453 7.043254 28 C 10.072684 10.978129 10.706451 9.463114 8.405690 29 C 10.836756 11.841564 11.696312 10.508056 9.369649 30 C 10.320801 11.425456 11.443352 10.350102 9.122850 31 C 8.966575 10.095234 10.174730 9.133895 7.874748 32 H 7.883987 8.318902 8.037159 7.274968 6.782628 33 H 9.071965 10.028101 10.082031 9.181970 8.133668 34 H 5.091423 5.986671 5.833403 4.716278 3.521109 35 H 6.800314 8.070260 8.400820 7.546219 6.172065 36 H 2.933076 4.252942 5.274632 5.287222 4.290241 37 H 1.085036 2.133069 3.389810 3.875510 3.404328 38 H 2.147056 1.084642 2.159726 3.411045 3.875046 39 H 3.875486 3.411328 2.158945 1.084782 2.148271 40 H 3.398049 3.874629 3.394792 2.142578 1.084221 41 H 8.239431 9.030581 8.651870 7.377590 6.396210 42 H 11.914253 12.907982 12.733826 11.525048 10.408632 43 H 11.053122 12.209753 12.310636 11.263427 10.003754 44 H 7.072629 8.225573 8.535437 7.760975 6.530287 45 H 5.397646 6.493699 6.789413 6.071924 4.886050 46 H 6.454604 7.446479 7.330597 6.176042 4.942507 47 H 6.795989 7.957538 8.118601 7.156281 5.840672 48 H 7.840720 8.947150 8.951618 7.841182 6.556534 26 27 28 29 30 26 C 0.000000 27 C 1.395929 0.000000 28 C 2.410146 1.386664 0.000000 29 C 2.829379 2.430610 1.386358 0.000000 30 C 2.445969 2.787419 2.382895 1.391436 0.000000 31 C 1.396836 2.381109 2.724169 2.396835 1.385678 32 H 5.635274 5.624974 6.447913 7.211207 7.220153 33 H 3.156973 3.678457 4.090631 4.086289 3.612237 34 H 3.195845 3.613863 4.998968 5.880538 5.635587 35 H 2.767004 4.045143 5.003494 5.061107 4.107751 36 H 7.302962 8.311817 9.600772 10.034824 9.223442 37 H 8.329832 9.135086 10.505824 11.156122 10.515575 38 H 10.041699 10.617957 12.003745 12.837438 12.374959 39 H 8.131251 8.162100 9.445295 10.582726 10.566910 40 H 5.884385 6.108893 7.448821 8.462303 8.307999 41 H 2.147633 1.082783 2.148349 3.405992 3.870112 42 H 3.913356 3.407305 2.149188 1.084167 2.164560 43 H 3.413317 3.871329 3.380680 2.164476 1.084433 44 H 2.743418 3.993520 4.933185 4.990651 4.055817 45 H 3.462523 4.490834 5.716634 6.140782 5.435871 46 H 3.322202 3.652220 4.731962 5.436816 5.219791 47 H 4.007957 4.727623 5.639602 5.960297 5.405529 48 H 2.667150 3.194309 3.929535 4.235396 3.845347 31 32 33 34 35 31 C 0.000000 32 H 6.481561 0.000000 33 H 3.109774 4.163252 0.000000 34 H 4.433970 5.031274 4.972945 0.000000 35 H 2.835993 7.124193 4.778804 3.472287 0.000000 36 H 7.863524 8.746493 8.555431 5.208592 5.210254 37 H 9.137911 8.350668 9.253801 5.620810 6.811943 38 H 11.028737 9.073674 10.867088 7.010712 8.937288 39 H 9.428279 7.319894 9.453368 5.006040 8.085389 40 H 7.119515 6.423904 7.550752 2.736664 5.634318 41 H 3.369761 5.286478 4.238173 3.175947 4.524689 42 H 3.390664 7.993682 4.853697 6.934943 6.067987 43 H 2.136623 8.009175 4.117093 6.556358 4.580079 44 H 2.810118 5.155832 2.681124 3.641042 2.560023 45 H 4.107460 4.599916 3.788682 2.554180 3.020463 46 H 4.245908 7.421159 6.253136 2.646562 3.063061 47 H 4.427980 8.598317 6.833961 3.873163 2.513531 48 H 3.063454 7.890257 5.738220 3.743373 2.475751 36 37 38 39 40 36 H 0.000000 37 H 2.315507 0.000000 38 H 4.713153 2.456822 0.000000 39 H 6.300730 4.960255 4.306942 0.000000 40 H 4.762202 4.301453 4.959254 2.472058 0.000000 41 H 8.205455 8.796635 10.076316 7.312250 5.415970 42 H 11.097777 12.239417 13.909093 11.558213 9.481042 43 H 9.738695 11.164680 13.127818 11.532397 9.230741 44 H 6.040957 7.087867 9.032077 8.274491 6.092369 45 H 4.835215 5.504356 7.312314 6.642583 4.578716 46 H 5.802611 6.885395 8.470371 6.406015 4.066639 47 H 5.368194 6.975532 8.884883 7.578392 5.186519 48 H 6.700539 8.116250 9.935011 8.109485 5.721816 41 42 43 44 45 41 H 0.000000 42 H 4.291653 0.000000 43 H 4.954100 2.522165 0.000000 44 H 4.479100 5.990746 4.534896 0.000000 45 H 4.567067 7.199990 6.087293 1.771711 0.000000 46 H 3.492749 6.391393 6.054591 4.766509 4.408437 47 H 4.896324 6.873868 5.984890 4.908512 4.822893 48 H 3.558968 5.131775 4.540964 4.414983 4.737769 46 47 48 46 H 0.000000 47 H 1.775436 0.000000 48 H 1.775039 1.770850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292990 0.0726422 0.0656511 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0289973058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000443 0.000078 -0.000140 Rot= 1.000000 -0.000004 -0.000000 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1331 708. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20985097 A.U. after 7 cycles NFock= 7 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 -0.000037908 -0.000012241 -0.000004178 2 9 -0.000043725 0.000077272 -0.000044087 3 9 0.000058725 -0.000024796 -0.000033977 4 8 0.000051825 0.000042184 0.000056903 5 7 -0.000008754 0.000042213 0.000014661 6 7 0.000012474 0.000037603 0.000003178 7 7 0.000069281 0.000052177 0.000047658 8 7 -0.000242041 -0.000199521 0.000123918 9 7 0.000034615 0.000013074 0.000007524 10 6 0.000033704 -0.000012384 -0.000025642 11 6 -0.000045453 -0.000006173 -0.000033093 12 6 -0.000028902 0.000017164 0.000027593 13 6 0.000001230 0.000040519 -0.000093946 14 6 -0.000038409 -0.000059895 0.000114466 15 6 -0.000039588 -0.000009413 -0.000002951 16 6 0.000026205 -0.000053672 0.000014431 17 6 -0.000028099 0.000016865 0.000025006 18 6 -0.000010949 -0.000001659 -0.000038900 19 6 -0.000045226 -0.000052407 -0.000001886 20 6 -0.000007823 -0.000001110 0.000002554 21 6 0.000000639 -0.000006214 -0.000007066 22 6 0.000015556 -0.000007956 0.000010597 23 6 0.000010753 0.000023445 -0.000008243 24 6 0.000007753 -0.000005264 0.000009284 25 6 -0.000007719 -0.000007557 -0.000011072 26 6 -0.000019584 0.000048178 -0.000036333 27 6 -0.000001622 -0.000005005 0.000006360 28 6 -0.000059275 0.000022183 0.000036706 29 6 0.000000440 0.000002477 -0.000006869 30 6 -0.000000172 0.000009440 0.000010705 31 6 0.000050466 -0.000117567 -0.000005961 32 1 0.000003296 -0.000000222 -0.000002519 33 1 0.000006918 0.000033472 0.000018755 34 1 0.000280507 0.000081647 -0.000131066 35 1 0.000003496 -0.000051646 0.000012495 36 1 -0.000000975 0.000013733 0.000001939 37 1 0.000004092 -0.000010037 0.000005766 38 1 0.000000922 -0.000001466 -0.000002522 39 1 -0.000004673 -0.000000540 -0.000000873 40 1 -0.000011712 -0.000003823 0.000017305 41 1 -0.000002145 0.000005244 -0.000016484 42 1 0.000000694 0.000002053 -0.000000904 43 1 0.000000620 0.000001309 0.000006765 44 1 0.000030581 0.000046326 -0.000027473 45 1 0.000017934 0.000050108 -0.000034535 46 1 -0.000027725 -0.000021776 -0.000025985 47 1 -0.000009487 0.000004658 0.000009120 48 1 -0.000000761 -0.000011001 0.000012874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280507 RMS 0.000049187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746259 RMS 0.000113118 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= -7.32D-07 DEPred=-8.32D-07 R= 8.80D-01 Trust test= 8.80D-01 RLast= 4.51D-03 DXMaxT set to 7.56D-02 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00232 0.00311 0.00435 0.00649 0.00811 Eigenvalues --- 0.00845 0.01163 0.01261 0.01509 0.01576 Eigenvalues --- 0.01791 0.01795 0.02011 0.02063 0.02068 Eigenvalues --- 0.02124 0.02135 0.02141 0.02169 0.02173 Eigenvalues --- 0.02174 0.02200 0.02202 0.02204 0.02210 Eigenvalues --- 0.02228 0.02235 0.02243 0.02252 0.02260 Eigenvalues --- 0.02263 0.02346 0.02472 0.02493 0.02867 Eigenvalues --- 0.03055 0.04138 0.04506 0.05008 0.05376 Eigenvalues --- 0.05546 0.05605 0.05673 0.05899 0.06160 Eigenvalues --- 0.06918 0.07481 0.08549 0.09602 0.12718 Eigenvalues --- 0.15392 0.15726 0.15879 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16031 0.16266 0.17247 Eigenvalues --- 0.18658 0.19181 0.20776 0.21814 0.22030 Eigenvalues --- 0.22364 0.22878 0.23232 0.23381 0.23603 Eigenvalues --- 0.23889 0.24111 0.24590 0.24949 0.24985 Eigenvalues --- 0.24993 0.25007 0.25137 0.25629 0.25843 Eigenvalues --- 0.26972 0.27742 0.29009 0.29454 0.30178 Eigenvalues --- 0.30640 0.31976 0.33308 0.34396 0.34452 Eigenvalues --- 0.34522 0.34587 0.34624 0.34772 0.35325 Eigenvalues --- 0.35414 0.35438 0.35451 0.35482 0.35491 Eigenvalues --- 0.35656 0.35775 0.35845 0.35912 0.36009 Eigenvalues --- 0.38493 0.38724 0.40902 0.41613 0.42335 Eigenvalues --- 0.42871 0.43015 0.45378 0.45735 0.46173 Eigenvalues --- 0.46625 0.46756 0.46892 0.47335 0.47585 Eigenvalues --- 0.47628 0.47992 0.48957 0.50667 0.52056 Eigenvalues --- 0.52709 0.53738 0.54268 0.56519 0.59307 Eigenvalues --- 0.63107 0.63530 1.25785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.68871155D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14466 2.35942 0.59552 -0.79069 -0.71991 RFO-DIIS coefs: -0.45439 0.18491 0.02381 -0.14532 -0.19802 Iteration 1 RMS(Cart)= 0.02425744 RMS(Int)= 0.00005624 Iteration 2 RMS(Cart)= 0.00014396 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28243 0.00007 -0.00124 0.00077 -0.00047 3.28196 R2 3.24030 -0.00004 0.00037 -0.00047 -0.00010 3.24019 R3 2.55936 0.00003 0.00041 -0.00033 0.00008 2.55944 R4 2.54118 0.00007 -0.00068 0.00095 0.00028 2.54146 R5 2.65306 0.00018 -0.00132 0.00198 0.00066 2.65373 R6 1.84933 -0.00021 0.00085 -0.00090 -0.00005 1.84928 R7 2.55205 0.00003 -0.00020 0.00027 0.00007 2.55212 R8 2.54279 0.00006 0.00025 -0.00034 -0.00009 2.54270 R9 2.73284 0.00014 -0.00099 0.00113 0.00014 2.73298 R10 2.49784 0.00002 0.00017 -0.00004 0.00013 2.49797 R11 2.56660 -0.00002 -0.00028 0.00009 -0.00020 2.56640 R12 2.49889 0.00008 -0.00044 0.00078 0.00034 2.49923 R13 2.46649 -0.00001 0.00050 -0.00044 0.00006 2.46655 R14 2.60534 0.00003 -0.00011 -0.00015 -0.00026 2.60508 R15 2.19812 0.00002 -0.00024 0.00017 -0.00007 2.19805 R16 2.04457 0.00000 0.00002 0.00004 0.00006 2.04463 R17 2.04288 -0.00000 0.00011 -0.00002 0.00009 2.04297 R18 2.93688 0.00020 -0.00034 0.00042 0.00008 2.93697 R19 2.06182 0.00001 0.00023 -0.00008 0.00014 2.06196 R20 2.06211 -0.00005 0.00020 0.00003 0.00022 2.06234 R21 2.95858 0.00060 -0.00028 0.00110 0.00082 2.95940 R22 2.88151 0.00009 -0.00015 0.00076 0.00061 2.88212 R23 2.89971 0.00004 -0.00006 0.00032 0.00026 2.89998 R24 2.84308 0.00025 0.00063 -0.00082 -0.00019 2.84290 R25 2.06626 -0.00004 0.00022 -0.00012 0.00010 2.06636 R26 2.06449 -0.00001 -0.00000 0.00002 0.00001 2.06450 R27 2.06541 0.00001 0.00003 0.00009 0.00013 2.06553 R28 2.06497 -0.00002 0.00012 -0.00031 -0.00019 2.06478 R29 2.59233 -0.00001 -0.00015 0.00032 0.00017 2.59250 R30 2.04204 -0.00000 -0.00002 -0.00001 -0.00003 2.04201 R31 2.77674 0.00004 -0.00013 0.00011 -0.00002 2.77672 R32 2.70042 0.00001 0.00030 -0.00003 0.00027 2.70069 R33 2.65171 0.00002 -0.00020 0.00001 -0.00019 2.65152 R34 2.65058 -0.00001 -0.00026 -0.00015 -0.00041 2.65017 R35 2.61762 0.00003 -0.00022 0.00039 0.00017 2.61778 R36 2.05042 -0.00000 0.00011 -0.00009 0.00002 2.05044 R37 2.65107 -0.00000 -0.00011 -0.00018 -0.00029 2.65078 R38 2.04968 -0.00000 0.00008 -0.00011 -0.00003 2.04965 R39 2.64925 -0.00001 -0.00020 0.00001 -0.00020 2.64905 R40 2.61950 0.00001 -0.00007 0.00024 0.00017 2.61968 R41 2.04994 -0.00000 0.00008 -0.00015 -0.00007 2.04987 R42 2.04888 -0.00002 0.00005 -0.00007 -0.00002 2.04886 R43 2.63792 0.00002 -0.00032 0.00031 -0.00002 2.63791 R44 2.63964 0.00002 0.00017 -0.00004 0.00012 2.63976 R45 2.62042 -0.00001 0.00021 -0.00027 -0.00005 2.62036 R46 2.04616 -0.00001 0.00001 -0.00012 -0.00011 2.04605 R47 2.61984 -0.00002 -0.00008 -0.00017 -0.00025 2.61959 R48 2.62943 -0.00001 0.00020 -0.00010 0.00010 2.62953 R49 2.04878 0.00000 -0.00006 0.00001 -0.00005 2.04873 R50 2.61855 0.00000 -0.00025 0.00019 -0.00006 2.61849 R51 2.04928 -0.00000 0.00007 -0.00005 0.00002 2.04930 A1 1.56446 0.00008 0.00064 -0.00071 -0.00006 1.56440 A2 1.85276 0.00041 -0.00269 0.00659 0.00390 1.85666 A3 1.91343 -0.00005 -0.00033 -0.00001 -0.00034 1.91309 A4 2.11160 0.00001 0.00158 -0.00031 0.00126 2.11285 A5 2.25772 0.00004 -0.00111 0.00028 -0.00084 2.25688 A6 1.78777 0.00005 0.00050 0.00008 0.00058 1.78835 A7 1.78493 -0.00000 0.00057 -0.00022 0.00035 1.78528 A8 1.96087 0.00008 0.00067 -0.00078 -0.00010 1.96076 A9 2.01016 -0.00000 -0.00065 0.00008 -0.00056 2.00959 A10 2.12150 0.00000 0.00025 0.00006 0.00030 2.12180 A11 2.15151 -0.00000 0.00040 -0.00014 0.00026 2.15177 A12 1.92849 0.00001 -0.00009 0.00007 -0.00002 1.92847 A13 2.14592 0.00002 0.00014 0.00010 0.00024 2.14616 A14 2.20872 -0.00003 -0.00001 -0.00020 -0.00021 2.20850 A15 1.96837 0.00017 0.00001 0.00093 0.00093 1.96930 A16 1.89855 -0.00010 -0.00036 -0.00142 -0.00179 1.89676 A17 1.85841 -0.00006 0.00084 -0.00020 0.00064 1.85905 A18 1.92917 -0.00001 -0.00097 0.00065 -0.00032 1.92885 A19 1.91214 -0.00003 0.00032 -0.00007 0.00025 1.91239 A20 1.89466 0.00003 0.00025 0.00006 0.00030 1.89496 A21 1.91730 -0.00009 0.00074 -0.00099 -0.00025 1.91705 A22 1.92483 0.00032 0.00055 0.00172 0.00226 1.92709 A23 1.87301 -0.00014 -0.00033 0.00005 -0.00028 1.87274 A24 1.90660 0.00003 0.00049 -0.00103 -0.00054 1.90605 A25 1.91495 0.00007 -0.00048 0.00001 -0.00047 1.91448 A26 1.92699 -0.00019 -0.00098 0.00026 -0.00073 1.92627 A27 1.94681 -0.00009 -0.00083 0.00252 0.00170 1.94851 A28 1.92625 0.00075 0.00102 0.00229 0.00330 1.92955 A29 1.88511 -0.00026 -0.00076 -0.00145 -0.00220 1.88291 A30 1.91126 -0.00040 -0.00021 -0.00128 -0.00151 1.90975 A31 1.90249 0.00014 0.00009 -0.00053 -0.00044 1.90205 A32 1.89077 -0.00014 0.00073 -0.00171 -0.00098 1.88979 A33 1.92432 0.00006 -0.00116 0.00158 0.00042 1.92473 A34 1.92614 -0.00003 0.00075 -0.00094 -0.00018 1.92595 A35 1.93089 0.00001 0.00014 0.00008 0.00022 1.93111 A36 1.89648 -0.00002 0.00022 -0.00054 -0.00032 1.89616 A37 1.89615 -0.00002 -0.00035 0.00022 -0.00013 1.89602 A38 1.88898 0.00000 0.00042 -0.00043 -0.00002 1.88896 A39 1.98175 -0.00012 -0.00068 0.00090 0.00021 1.98196 A40 2.14435 -0.00037 0.00222 -0.00236 -0.00014 2.14421 A41 2.15680 0.00048 -0.00155 0.00137 -0.00019 2.15661 A42 1.92827 -0.00004 -0.00034 0.00038 0.00003 1.92831 A43 2.10552 0.00001 0.00003 -0.00040 -0.00037 2.10515 A44 2.24913 0.00003 0.00031 -0.00003 0.00028 2.24941 A45 1.98932 0.00001 -0.00031 0.00026 -0.00005 1.98927 A46 2.08912 -0.00000 0.00020 -0.00035 -0.00015 2.08897 A47 2.20468 -0.00000 0.00012 0.00007 0.00019 2.20487 A48 2.11460 0.00006 -0.00034 0.00064 0.00030 2.11490 A49 2.09400 -0.00004 0.00039 -0.00046 -0.00007 2.09393 A50 2.07458 -0.00002 -0.00005 -0.00018 -0.00023 2.07435 A51 2.10880 0.00000 0.00006 0.00007 0.00013 2.10893 A52 2.09856 0.00001 -0.00019 0.00006 -0.00013 2.09844 A53 2.07566 -0.00001 0.00012 -0.00012 -0.00000 2.07566 A54 2.09030 0.00000 0.00022 -0.00006 0.00017 2.09047 A55 2.09911 -0.00000 0.00025 -0.00012 0.00013 2.09924 A56 2.09373 -0.00000 -0.00048 0.00018 -0.00029 2.09344 A57 2.09400 0.00001 0.00020 0.00001 0.00021 2.09421 A58 2.09547 -0.00000 0.00028 -0.00010 0.00018 2.09565 A59 2.09371 -0.00001 -0.00048 0.00009 -0.00039 2.09332 A60 2.09006 0.00000 0.00042 -0.00016 0.00026 2.09032 A61 2.09369 -0.00000 -0.00048 0.00021 -0.00027 2.09341 A62 2.09944 -0.00000 0.00006 -0.00004 0.00001 2.09945 A63 2.10888 0.00002 -0.00018 0.00024 0.00006 2.10894 A64 2.08345 -0.00002 0.00025 -0.00043 -0.00018 2.08327 A65 2.09082 -0.00000 -0.00007 0.00018 0.00012 2.09093 A66 2.10017 -0.00011 -0.00023 -0.00004 -0.00027 2.09989 A67 2.14106 0.00016 -0.00014 0.00058 0.00043 2.14149 A68 2.04188 -0.00004 0.00037 -0.00054 -0.00017 2.04171 A69 2.09489 0.00004 -0.00018 0.00027 0.00009 2.09498 A70 2.08670 -0.00000 -0.00062 0.00066 0.00004 2.08674 A71 2.10160 -0.00003 0.00080 -0.00093 -0.00013 2.10147 A72 2.06971 -0.00001 0.00030 -0.00039 -0.00009 2.06961 A73 2.07631 0.00001 -0.00017 0.00009 -0.00008 2.07622 A74 2.13717 -0.00000 -0.00012 0.00030 0.00018 2.13735 A75 2.06209 -0.00002 0.00021 -0.00046 -0.00025 2.06184 A76 2.10154 0.00001 -0.00031 0.00052 0.00021 2.10175 A77 2.11956 0.00001 0.00010 -0.00006 0.00004 2.11960 A78 2.08262 0.00003 -0.00009 0.00029 0.00019 2.08281 A79 2.11904 -0.00001 0.00018 -0.00026 -0.00008 2.11896 A80 2.08153 -0.00002 -0.00009 -0.00003 -0.00011 2.08142 A81 2.08269 0.00011 -0.00015 0.00052 0.00037 2.08306 A82 2.05277 -0.00011 0.00034 -0.00066 -0.00033 2.05244 A83 2.14772 0.00000 -0.00018 0.00014 -0.00004 2.14768 A84 3.14111 0.00003 -0.00568 0.00685 0.00116 3.14227 A85 3.14273 -0.00005 -0.00338 0.00202 -0.00136 3.14137 D1 0.00109 0.00003 0.00141 0.00008 0.00149 0.00258 D2 3.11787 -0.00007 0.00059 -0.00376 -0.00318 3.11469 D3 0.00711 -0.00004 -0.00045 -0.00195 -0.00240 0.00471 D4 -3.11215 0.00000 -0.00020 0.00022 0.00001 -3.11214 D5 1.27593 0.00001 0.00098 0.00236 0.00334 1.27927 D6 -0.82652 -0.00017 -0.00045 0.00318 0.00273 -0.82379 D7 -2.92629 -0.00004 0.00062 0.00185 0.00248 -2.92381 D8 0.00200 -0.00001 -0.00059 -0.00032 -0.00092 0.00108 D9 3.11473 -0.00000 0.00340 -0.00174 0.00166 3.11639 D10 -0.00265 0.00000 0.00063 0.00016 0.00079 -0.00186 D11 -3.13354 0.00003 -0.00229 0.00280 0.00051 -3.13303 D12 -3.11224 -0.00001 -0.00387 0.00176 -0.00211 -3.11435 D13 0.04005 0.00001 -0.00679 0.00440 -0.00239 0.03766 D14 -1.56485 0.00002 0.00268 0.00160 0.00427 -1.56058 D15 2.57163 -0.00001 0.00418 0.00117 0.00535 2.57698 D16 0.53283 0.00004 0.00363 0.00193 0.00555 0.53839 D17 1.54158 0.00003 0.00759 -0.00015 0.00744 1.54902 D18 -0.60512 0.00001 0.00908 -0.00058 0.00851 -0.59661 D19 -2.64392 0.00006 0.00853 0.00018 0.00872 -2.63520 D20 -0.00077 0.00002 0.00039 0.00039 0.00078 0.00001 D21 3.13345 0.00000 0.00003 0.00040 0.00043 3.13388 D22 -0.00074 -0.00002 -0.00003 -0.00029 -0.00033 -0.00107 D23 -3.13482 -0.00000 0.00034 -0.00031 0.00003 -3.13480 D24 0.00200 0.00001 -0.00036 0.00007 -0.00029 0.00171 D25 3.13241 -0.00001 0.00269 -0.00269 0.00001 3.13243 D26 -0.00903 -0.00001 -0.00197 0.00183 -0.00014 -0.00917 D27 -3.12561 0.00011 -0.00118 0.00576 0.00457 -3.12104 D28 0.01486 -0.00002 0.00163 -0.00342 -0.00179 0.01306 D29 -3.13894 -0.00005 0.00232 -0.00474 -0.00242 -3.14136 D30 0.92470 -0.00016 0.00195 0.00458 0.00654 0.93123 D31 3.03815 0.00019 0.00340 0.00543 0.00883 3.04698 D32 -1.13038 0.00002 0.00220 0.00510 0.00730 -1.12308 D33 3.05423 -0.00018 0.00078 0.00387 0.00465 3.05888 D34 -1.11550 0.00017 0.00223 0.00471 0.00694 -1.10856 D35 0.99916 0.00000 0.00102 0.00439 0.00541 1.00456 D36 -1.14184 -0.00018 0.00068 0.00429 0.00497 -1.13687 D37 0.97161 0.00018 0.00213 0.00514 0.00727 0.97888 D38 3.08627 0.00001 0.00092 0.00481 0.00574 3.09201 D39 -1.05757 0.00004 -0.00263 0.00163 -0.00101 -1.05858 D40 1.07124 -0.00001 -0.00278 0.00332 0.00055 1.07178 D41 3.13527 0.00009 -0.00177 0.00169 -0.00008 3.13520 D42 3.11674 -0.00006 -0.00421 0.00244 -0.00177 3.11497 D43 -1.03763 -0.00012 -0.00435 0.00413 -0.00022 -1.03785 D44 1.02640 -0.00001 -0.00334 0.00249 -0.00084 1.02556 D45 1.00942 -0.00005 -0.00330 0.00292 -0.00039 1.00903 D46 3.13823 -0.00011 -0.00345 0.00461 0.00116 3.13940 D47 -1.08092 -0.00000 -0.00243 0.00298 0.00054 -1.08038 D48 -0.01268 0.00012 -0.00182 0.00705 0.00523 -0.00745 D49 -3.13995 0.00011 -0.00164 0.00751 0.00587 -3.13408 D50 2.06979 -0.00003 -0.00139 0.00590 0.00451 2.07430 D51 -1.05748 -0.00004 -0.00120 0.00635 0.00515 -1.05233 D52 -2.11107 -0.00007 -0.00172 0.00479 0.00307 -2.10800 D53 1.04485 -0.00008 -0.00153 0.00525 0.00371 1.04856 D54 1.00598 0.00030 -0.00098 0.00195 0.00097 1.00695 D55 3.10120 0.00030 -0.00097 0.00169 0.00072 3.10192 D56 -1.09189 0.00029 0.00012 0.00060 0.00072 -1.09117 D57 -1.13146 -0.00030 -0.00155 -0.00176 -0.00331 -1.13477 D58 0.96376 -0.00030 -0.00155 -0.00202 -0.00356 0.96019 D59 3.05386 -0.00032 -0.00046 -0.00311 -0.00356 3.05030 D60 3.08603 0.00002 -0.00236 0.00137 -0.00099 3.08503 D61 -1.10194 0.00002 -0.00236 0.00111 -0.00124 -1.10318 D62 0.98816 0.00000 -0.00126 0.00002 -0.00124 0.98692 D63 2.38241 -0.00007 -0.00200 -0.00852 -0.01052 2.37189 D64 -0.78648 -0.00020 -0.00289 -0.01276 -0.01565 -0.80213 D65 -1.75112 0.00004 -0.00251 -0.00469 -0.00720 -1.75832 D66 1.36317 -0.00009 -0.00340 -0.00892 -0.01233 1.35084 D67 0.32185 -0.00011 -0.00210 -0.00706 -0.00916 0.31269 D68 -2.84705 -0.00023 -0.00299 -0.01130 -0.01429 -2.86133 D69 -0.01374 0.00005 -0.00053 0.00340 0.00287 -0.01087 D70 3.14100 0.00007 -0.00127 0.00483 0.00355 -3.13863 D71 3.10317 -0.00000 -0.00081 0.00101 0.00020 3.10337 D72 -0.02527 0.00002 -0.00155 0.00243 0.00088 -0.02439 D73 2.85963 0.00002 0.00029 0.00130 0.00159 2.86121 D74 -0.28197 -0.00000 0.00077 -0.00022 0.00055 -0.28141 D75 -0.29580 -0.00001 0.00106 -0.00019 0.00087 -0.29493 D76 2.84579 -0.00003 0.00155 -0.00171 -0.00016 2.84563 D77 3.13157 -0.00002 0.00067 -0.00154 -0.00086 3.13070 D78 -0.02933 -0.00001 0.00009 -0.00069 -0.00061 -0.02993 D79 -0.01002 0.00000 0.00019 -0.00004 0.00016 -0.00986 D80 3.11226 0.00001 -0.00039 0.00081 0.00042 3.11268 D81 -3.13478 0.00002 -0.00069 0.00160 0.00091 -3.13387 D82 -0.00204 0.00001 -0.00059 0.00128 0.00069 -0.00135 D83 0.00681 -0.00000 -0.00022 0.00012 -0.00010 0.00672 D84 3.13955 -0.00001 -0.00012 -0.00020 -0.00032 3.13923 D85 0.00646 -0.00000 -0.00013 -0.00002 -0.00015 0.00631 D86 3.13822 0.00000 -0.00018 0.00027 0.00009 3.13831 D87 -3.11607 -0.00001 0.00045 -0.00086 -0.00041 -3.11648 D88 0.01568 -0.00000 0.00040 -0.00056 -0.00016 0.01552 D89 3.13817 0.00001 0.00017 0.00011 0.00028 3.13846 D90 0.00041 0.00000 0.00009 0.00000 0.00009 0.00050 D91 0.00639 0.00000 0.00022 -0.00018 0.00004 0.00643 D92 -3.13138 -0.00000 0.00014 -0.00029 -0.00016 -3.13153 D93 -3.14133 -0.00001 -0.00020 -0.00003 -0.00023 -3.14156 D94 0.00394 -0.00000 -0.00029 0.00021 -0.00009 0.00385 D95 -0.00357 -0.00000 -0.00011 0.00008 -0.00003 -0.00360 D96 -3.14148 0.00000 -0.00021 0.00031 0.00011 -3.14138 D97 -0.00011 0.00000 0.00018 -0.00014 0.00004 -0.00007 D98 -3.13281 0.00001 0.00008 0.00019 0.00026 -3.13255 D99 3.13779 -0.00001 0.00028 -0.00038 -0.00010 3.13769 D100 0.00509 0.00000 0.00017 -0.00005 0.00012 0.00521 D101 -3.12781 -0.00001 -0.00000 -0.00023 -0.00023 -3.12804 D102 0.01424 -0.00001 -0.00077 0.00080 0.00003 0.01428 D103 0.00026 0.00000 -0.00019 -0.00065 -0.00083 -0.00058 D104 -3.14088 0.00001 -0.00095 0.00038 -0.00057 -3.14145 D105 -0.01183 0.00002 -0.00052 0.00110 0.00058 -0.01125 D106 3.12835 0.00000 0.00014 0.00009 0.00022 3.12858 D107 -3.13955 0.00001 -0.00034 0.00154 0.00120 -3.13835 D108 0.00064 -0.00001 0.00032 0.00052 0.00085 0.00148 D109 3.14069 0.00000 -0.00003 0.00042 0.00038 3.14107 D110 -0.00084 0.00000 0.00020 0.00002 0.00022 -0.00062 D111 -0.00136 -0.00000 0.00074 -0.00062 0.00011 -0.00125 D112 3.14029 -0.00000 0.00097 -0.00102 -0.00005 3.14024 D113 -3.14101 -0.00000 -0.00009 0.00036 0.00027 -3.14074 D114 0.00072 -0.00000 0.00024 -0.00040 -0.00016 0.00056 D115 0.00052 -0.00000 -0.00032 0.00076 0.00044 0.00095 D116 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00037 -0.00000 0.00044 -0.00088 -0.00044 -0.00007 D118 -3.14052 -0.00000 0.00048 -0.00099 -0.00051 -3.14103 D119 -3.14136 -0.00000 0.00011 -0.00011 -0.00000 -3.14136 D120 0.00094 -0.00000 0.00015 -0.00023 -0.00007 0.00086 D121 3.13925 -0.00001 0.00019 -0.00075 -0.00056 3.13869 D122 -0.00096 0.00001 -0.00046 0.00025 -0.00021 -0.00117 D123 -0.00304 -0.00001 0.00015 -0.00064 -0.00049 -0.00353 D124 3.13994 0.00001 -0.00050 0.00036 -0.00014 3.13980 Item Value Threshold Converged? Maximum Force 0.000746 0.000002 NO RMS Force 0.000113 0.000001 NO Maximum Displacement 0.121535 0.000006 NO RMS Displacement 0.024293 0.000004 NO Predicted change in Energy=-1.329220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968727 7.965609 6.694230 2 9 0 -1.988325 10.825699 2.797245 3 9 0 2.385990 9.344461 -0.045460 4 8 0 1.086388 8.426574 4.479150 5 7 0 1.113352 11.213396 5.088209 6 7 0 2.128495 10.945622 5.937734 7 7 0 2.682089 12.649296 4.556384 8 7 0 -0.488823 7.380979 6.493651 9 7 0 3.766690 4.208305 11.978934 10 6 0 3.041984 11.831098 5.578837 11 6 0 1.460841 12.227137 4.274541 12 6 0 -0.106484 10.436957 5.115002 13 6 0 -0.051243 9.194667 4.182734 14 6 0 -1.351254 8.344089 4.380180 15 6 0 -1.372143 7.119399 3.455682 16 6 0 -1.475597 7.893554 5.810132 17 6 0 -2.186857 7.265645 8.050219 18 6 0 -0.865337 7.025222 7.771176 19 6 0 2.980645 4.687565 11.268030 20 6 0 0.122631 6.431104 8.682225 21 6 0 -0.111826 6.363695 10.063977 22 6 0 0.818918 5.790475 10.914926 23 6 0 2.015542 5.276467 10.393833 24 6 0 2.265176 5.345098 9.016132 25 6 0 1.324644 5.917712 8.173952 26 6 0 0.072128 9.646458 2.731269 27 6 0 1.186238 9.283441 1.972606 28 6 0 1.300164 9.710860 0.658417 29 6 0 0.338217 10.499383 0.046441 30 6 0 -0.777690 10.869308 0.790853 31 6 0 -0.889609 10.442252 2.104288 32 1 0 3.999571 11.891520 6.078877 33 1 0 0.802636 12.622846 3.513662 34 1 0 0.903651 7.979956 5.330494 35 1 0 -2.208321 8.981363 4.145662 36 1 0 -2.738963 7.052146 8.954242 37 1 0 -1.022163 6.778157 10.484497 38 1 0 0.629766 5.745872 11.982001 39 1 0 3.190420 4.947456 8.613047 40 1 0 1.513420 5.963503 7.107285 41 1 0 1.957416 8.667054 2.417179 42 1 0 0.460695 10.814397 -0.983671 43 1 0 -1.562568 11.484563 0.364896 44 1 0 -0.939536 11.085392 4.839049 45 1 0 -0.245452 10.113046 6.147860 46 1 0 -0.492475 6.496226 3.632802 47 1 0 -2.267597 6.520005 3.639015 48 1 0 -1.376076 7.427985 2.407534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932321 0.000000 3 F 8.717663 5.423068 0.000000 4 O 4.643600 4.247171 4.796205 0.000000 5 N 5.458095 3.875465 5.609552 2.852728 0.000000 6 N 5.952683 5.179310 6.199083 3.091773 1.350522 7 N 7.644543 5.313458 5.673321 4.514821 2.192164 8 N 2.555768 5.270485 7.408089 2.762747 4.385163 9 N 9.349400 12.696989 13.148098 9.012467 10.178094 10 C 7.232894 5.835416 6.184367 4.077309 2.083720 11 C 6.605800 4.005394 5.275237 3.824442 1.345538 12 C 4.098043 3.010721 5.834067 2.422580 1.446228 13 C 4.041028 2.886542 4.882639 1.404292 2.500287 14 C 2.848559 3.011632 5.878267 2.441044 3.848183 15 C 3.708551 3.814431 5.597540 2.966575 5.060005 16 C 1.736738 4.235310 7.162747 2.935880 4.271439 17 C 1.714636 6.348790 9.527456 4.981407 5.937140 18 C 2.543303 6.359616 8.777801 4.075592 5.352974 19 C 8.189032 11.581086 12.248892 7.978552 9.179513 20 C 3.982879 7.642093 9.475385 4.751480 6.063728 21 C 4.699278 8.731330 10.831656 6.073012 7.055419 22 C 6.073857 9.956447 11.628267 6.959868 7.965262 23 C 6.764724 10.224142 11.210025 6.765351 8.013160 24 C 6.296987 9.316856 9.905652 5.609745 7.154873 25 C 4.981616 7.998317 8.968154 4.472439 6.132759 26 C 5.270400 2.374959 3.627035 2.360494 3.015727 27 C 6.426053 3.624422 2.348556 2.650841 3.665655 28 C 7.596076 4.078187 1.344882 4.036470 4.681407 29 C 7.845316 3.617485 2.352799 4.950273 5.150735 30 C 6.934116 2.343746 3.610187 4.800549 4.707622 31 C 5.614629 1.354399 4.068920 3.688834 3.675637 32 H 8.021759 6.910859 6.826321 4.801210 3.125945 33 H 6.784471 3.395946 5.091381 4.315250 2.135952 34 H 4.105520 4.783213 5.741088 0.978594 3.249279 35 H 2.846959 2.295256 6.229368 3.357694 4.111433 36 H 2.448441 7.260287 10.607284 6.045561 6.863130 37 H 4.423266 8.741276 11.361400 6.574759 7.304225 38 H 6.770296 10.817522 12.676513 7.980441 8.812040 39 H 7.122233 9.756879 9.744255 5.798303 7.483362 40 H 4.926326 7.381031 7.959524 3.627143 5.638981 41 H 6.561408 4.513653 2.589815 2.251277 3.785591 42 H 8.878439 4.504792 2.597636 5.994631 6.119876 43 H 7.377045 2.555718 4.509937 5.770213 5.435418 44 H 4.158408 2.310057 6.160227 3.362025 2.071911 45 H 3.510874 3.843449 6.772918 2.720767 2.044500 46 H 4.202767 4.656185 5.470614 2.633507 5.191203 47 H 3.451911 4.396086 6.573338 3.948423 5.963129 48 H 4.604491 3.474361 4.882950 3.369347 5.264277 6 7 8 9 10 6 N 0.000000 7 N 2.262101 0.000000 8 N 4.457138 6.446925 0.000000 9 N 9.196262 11.292517 7.633059 0.000000 10 C 1.321868 1.358080 5.753871 9.979651 0.000000 11 C 2.203236 1.322535 5.675463 11.356772 2.087593 12 C 2.435315 3.603143 3.374294 10.045454 3.474424 13 C 3.301080 4.420993 2.970064 10.011052 4.297432 14 C 4.615474 5.902009 2.477524 10.051822 5.735551 15 C 5.749351 6.944646 3.174577 10.369566 6.796500 16 C 4.724498 6.440134 1.305241 8.894760 5.997190 17 C 6.052032 8.055881 2.306409 7.760596 7.368301 18 C 5.262516 7.385752 1.378549 6.862648 6.570384 19 C 8.264473 10.417509 6.487402 1.163160 9.132401 20 C 5.651247 7.889189 2.462924 5.393357 6.878486 21 C 6.560410 8.811829 3.731518 4.832769 7.743094 22 C 7.284434 9.536556 4.877249 3.510661 8.360921 23 C 7.211720 9.427551 5.090406 2.592303 8.197620 24 C 6.392268 8.568225 4.253496 3.510704 7.381506 25 C 5.561181 7.761681 2.872843 4.833586 6.682216 26 C 4.024660 4.377211 4.427480 11.346480 4.658469 27 C 4.401470 4.499162 5.183150 11.512704 4.789494 28 C 5.484701 5.073289 6.532899 12.826378 5.633815 29 C 6.173455 5.518645 7.209365 13.918206 6.300096 30 C 5.911186 5.414578 6.691321 13.791066 6.199979 31 C 4.904859 4.862185 5.366426 12.571868 5.427597 32 H 2.101326 2.151271 6.376731 9.690032 1.081973 33 H 3.232198 2.149491 6.166471 12.298413 3.147458 34 H 3.265603 5.056168 1.910677 8.162358 4.411965 35 H 5.087023 6.126870 3.321288 10.947283 6.143344 36 H 6.924639 8.947461 3.350488 7.717494 8.225028 37 H 6.925855 9.128762 4.071204 5.636541 8.131114 38 H 8.112753 10.344520 5.834964 3.493482 9.156926 39 H 6.653043 8.719705 4.893945 3.493942 7.524161 40 H 5.154385 7.250705 2.528787 5.647204 6.253106 41 H 4.197076 4.578165 4.925007 10.704255 4.602558 42 H 7.120717 6.244489 8.282528 14.919758 7.124832 43 H 6.706036 6.078016 7.453453 14.704789 6.964708 44 H 3.261818 3.954980 4.082098 10.973644 4.117750 45 H 2.524472 4.187584 2.764595 9.217629 3.752695 46 H 5.655027 6.985065 2.994539 9.645362 6.688820 47 H 6.647994 7.931530 3.471925 10.550395 7.756434 48 H 6.092462 6.953298 4.181600 11.332523 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.523415 0.000000 13 C 3.389793 1.554175 0.000000 14 C 4.795529 2.543524 1.566045 0.000000 15 C 5.897908 3.919366 2.565174 1.534601 0.000000 16 C 5.455332 2.970956 2.523907 1.504395 2.480616 17 C 7.223423 4.795902 4.820727 3.915413 4.668503 18 C 6.685617 4.389881 4.271552 3.670746 4.346172 19 C 10.395376 8.969149 8.927919 8.920650 9.267867 20 C 7.403545 5.368839 5.283269 4.933502 5.479494 21 C 8.388731 6.409669 6.527411 6.145217 6.769716 22 C 9.270242 7.489011 7.593953 7.343943 7.887148 23 C 9.277135 7.681127 7.629001 7.543848 7.937931 24 C 8.395957 6.838905 6.598994 6.600345 6.877269 25 C 7.418409 5.641709 5.344280 5.238363 5.565859 26 C 3.312116 2.517732 1.525151 2.537931 2.999454 27 C 3.746953 3.588368 2.534543 3.621832 3.664411 28 C 4.408380 4.729379 3.809667 4.769654 4.656349 29 C 4.703429 5.088415 4.354639 5.126490 5.096326 30 C 4.357844 4.397239 3.851883 4.425943 4.638588 31 C 3.663391 3.110902 2.565008 3.129711 3.619456 32 H 3.132637 4.461446 5.222784 6.640871 7.649157 33 H 1.081091 2.858128 3.595716 4.868044 5.917850 34 H 4.411807 2.665271 1.924760 2.473921 3.071598 35 H 4.900450 2.734245 2.167915 1.093472 2.154571 36 H 8.143616 5.755576 5.880605 4.951453 5.666294 37 H 8.626717 6.561766 6.818682 6.310557 7.045792 38 H 10.104574 8.348894 8.554913 8.274228 8.865232 39 H 8.649152 7.296610 6.940811 7.076799 7.220300 40 H 6.874614 5.158011 4.630507 4.616346 4.795495 41 H 4.046056 3.830207 2.725853 3.860697 3.815716 42 H 5.535785 6.136608 5.438505 6.177093 6.059715 43 H 4.997774 5.077516 4.701448 5.101935 5.351998 44 H 2.717363 1.091143 2.189670 2.809771 4.222554 45 H 3.300021 1.091341 2.177810 2.734355 4.180810 46 H 6.088564 4.227916 2.789032 2.170409 1.092488 47 H 6.846641 4.710782 3.515917 2.171703 1.093034 48 H 5.879258 4.242188 2.833316 2.175131 1.092636 16 17 18 19 20 16 C 0.000000 17 C 2.432724 0.000000 18 C 2.229823 1.371890 0.000000 19 C 7.741131 6.610891 5.699492 0.000000 20 C 3.597501 2.535670 1.469377 4.230196 0.000000 21 C 4.721815 3.028942 2.502466 3.717867 1.403123 22 C 5.978851 4.406513 3.774186 2.452378 2.424907 23 C 6.328310 5.206680 4.270356 1.429143 2.801054 24 C 5.546751 4.943893 3.764684 2.452609 2.425160 25 C 4.163286 3.763359 2.486931 3.718726 1.402408 26 C 3.866203 6.250001 5.757637 10.292054 6.764239 27 C 4.872757 7.237862 6.552246 10.523635 7.367909 28 C 6.127611 8.530951 7.905276 11.858389 8.747850 29 C 6.580304 8.994082 8.555107 12.910604 9.548514 30 C 5.876678 8.226210 7.969290 12.732253 9.098460 31 C 4.535695 6.864968 6.617424 11.492148 7.770663 32 H 6.784794 7.972252 7.086048 8.936582 7.185000 33 H 5.729775 7.630008 7.227859 11.306752 8.094079 34 H 2.428650 4.178322 3.161924 7.099864 3.773994 35 H 2.119121 4.264940 4.332949 9.802561 5.702417 36 H 3.491344 1.080583 2.216042 6.607478 2.940817 37 H 4.826945 2.742238 2.729056 4.583336 2.163142 38 H 6.865643 5.069713 4.647916 2.675145 3.408116 39 H 6.189309 5.882676 4.634116 2.675908 3.408420 40 H 3.787073 4.034445 2.688212 4.592665 2.152529 41 H 4.888355 7.132327 6.271271 9.758120 6.900486 42 H 7.644364 10.060533 9.631383 13.928115 10.618714 43 H 6.523305 8.789380 8.673225 13.627850 9.877009 44 H 3.379082 5.143723 5.008778 9.880881 6.128670 45 H 2.559973 3.936460 3.543172 8.127711 4.484996 46 H 2.767638 4.793382 4.188676 8.580824 5.087167 47 H 2.688429 4.474507 4.392759 9.439479 5.581672 48 H 3.435743 5.702947 5.402937 10.246917 6.527759 21 22 23 24 25 21 C 0.000000 22 C 1.385272 0.000000 23 C 2.411755 1.402730 0.000000 24 C 2.790279 2.428053 1.401816 0.000000 25 C 2.415480 2.790141 2.411723 1.386273 0.000000 26 C 8.036105 9.077364 9.032639 7.925318 6.715292 27 C 8.699436 9.607332 9.362728 8.141616 7.057194 28 C 10.082747 10.990768 10.721657 9.478529 8.418541 29 C 10.847003 11.854486 11.711566 10.523078 9.381960 30 C 10.331251 11.438555 11.458588 10.364899 9.135002 31 C 8.977541 10.108682 10.190280 9.149166 7.887662 32 H 7.958735 8.409916 8.143351 7.381819 6.872479 33 H 9.106033 10.072749 10.137908 9.240228 8.182275 34 H 5.103857 5.998907 5.846585 4.730766 3.537702 35 H 6.802495 8.072724 8.402792 7.546925 6.172108 36 H 2.933824 4.253776 5.275488 5.287650 4.290535 37 H 1.085048 2.133158 3.389829 3.875093 3.403893 38 H 2.147203 1.084628 2.159396 3.410508 3.874742 39 H 3.875017 3.410770 2.158654 1.084746 2.148330 40 H 3.397588 3.874326 3.394929 2.142722 1.084210 41 H 8.249894 9.043373 8.667553 7.394342 6.410906 42 H 11.924221 12.920709 12.748875 11.539733 10.420460 43 H 11.063459 12.222817 12.325702 11.277790 10.015347 44 H 7.090797 8.248914 8.563395 7.789042 6.553855 45 H 5.423234 6.522455 6.821501 6.104389 4.916409 46 H 6.443794 7.432844 7.313652 6.157108 4.925307 47 H 6.778785 7.937107 8.094396 7.130205 5.816581 48 H 7.832762 8.937290 8.939411 7.827560 6.544187 26 27 28 29 30 26 C 0.000000 27 C 1.395920 0.000000 28 C 2.410173 1.386635 0.000000 29 C 2.829590 2.430589 1.386227 0.000000 30 C 2.445969 2.787208 2.382650 1.391490 0.000000 31 C 1.396901 2.381034 2.724075 2.396988 1.385645 32 H 5.627752 5.619465 6.436105 7.192624 7.199329 33 H 3.163015 3.697787 4.108481 4.092236 3.603611 34 H 3.197598 3.613080 4.998155 5.881194 5.637695 35 H 2.764653 4.041838 5.000251 5.058937 4.106797 36 H 7.304662 8.314393 9.602292 10.035008 9.222702 37 H 8.338895 9.143620 10.514076 11.164728 10.524449 38 H 10.054928 10.630713 12.016410 12.850621 12.388395 39 H 8.148600 8.180035 9.462516 10.599324 10.583050 40 H 5.898390 6.123232 7.461639 8.474126 8.319460 41 H 2.147602 1.082725 2.148197 3.405822 3.869840 42 H 3.913546 3.407317 2.149176 1.084143 2.164612 43 H 3.413295 3.871124 3.380446 2.164481 1.084441 44 H 2.745311 3.997805 4.937943 4.994512 4.057188 45 H 3.462897 4.491183 5.717050 6.141435 5.436242 46 H 3.324982 3.652793 4.732272 5.438501 5.223205 47 H 4.009118 4.726783 5.638656 5.960897 5.408168 48 H 2.669030 3.193326 3.928510 4.236395 3.848951 31 32 33 34 35 31 C 0.000000 32 H 6.465433 0.000000 33 H 3.099196 4.163599 0.000000 34 H 4.437014 5.044317 4.986734 0.000000 35 H 2.835561 7.123500 4.767146 3.477213 0.000000 36 H 7.863511 8.780382 8.554270 5.221208 5.208253 37 H 9.147190 8.412716 9.278083 5.631769 6.814831 38 H 11.042360 9.163594 10.910336 7.022014 8.940434 39 H 9.444754 7.436180 9.519288 5.020012 8.085564 40 H 7.131881 6.509990 7.600407 2.755882 5.632943 41 H 3.369686 5.289197 4.264279 3.173316 4.521040 42 H 3.390767 7.972667 4.859363 6.935340 6.065782 43 H 2.136532 7.984521 4.099341 6.559091 4.580087 44 H 2.809812 5.155754 2.674991 3.644529 2.552947 45 H 4.107772 4.603037 3.786368 2.557068 3.023633 46 H 4.250317 7.434445 6.263145 2.651939 3.063178 47 H 4.431508 8.607177 6.832767 3.879352 2.513660 48 H 3.068292 7.893002 5.740808 3.747736 2.475218 36 37 38 39 40 36 H 0.000000 37 H 2.316064 0.000000 38 H 4.714023 2.457031 0.000000 39 H 6.301088 4.959803 4.306305 0.000000 40 H 4.762263 4.300977 4.958938 2.472246 0.000000 41 H 8.209573 8.804967 10.088696 7.331064 5.431705 42 H 11.097497 12.247815 13.922183 11.574514 9.492258 43 H 9.736893 11.173568 13.141387 11.548015 9.241408 44 H 6.036541 7.101422 9.055106 8.305050 6.115198 45 H 4.843809 5.525504 7.339988 6.675753 4.607910 46 H 5.802885 6.877920 8.457635 6.384767 4.047152 47 H 5.362555 6.962641 8.865631 7.550090 5.160880 48 H 6.697619 8.110787 9.925892 8.094090 5.708025 41 42 43 44 45 41 H 0.000000 42 H 4.291507 0.000000 43 H 4.953838 2.522171 0.000000 44 H 4.483988 5.994844 4.534926 0.000000 45 H 4.567439 7.200643 6.087571 1.772060 0.000000 46 H 3.491734 6.392726 6.058698 4.766062 4.412247 47 H 4.894225 6.874198 5.988636 4.903732 4.826315 48 H 3.556340 5.132424 4.545655 4.413554 4.741086 46 47 48 46 H 0.000000 47 H 1.775292 0.000000 48 H 1.774882 1.770814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293890 0.0721880 0.0655018 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.9282883335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.023519 0.006140 -0.006077 Rot= 1.000000 -0.000173 -0.000187 0.000605 Ang= -0.08 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2275 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3115 1486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20985633 A.U. after 9 cycles NFock= 9 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 -0.000108799 0.000178279 0.000143747 2 9 -0.000060141 -0.000014640 -0.000034565 3 9 -0.000023272 0.000005839 0.000032645 4 8 -0.000200414 -0.000270102 0.000416338 5 7 0.000217277 0.000123746 0.000125625 6 7 0.000023945 -0.000248688 0.000125547 7 7 -0.000056219 0.000129561 -0.000144464 8 7 0.000058601 0.000017011 -0.000182315 9 7 0.000038438 -0.000057365 0.000086680 10 6 -0.000318349 -0.000064202 -0.000078997 11 6 0.000236060 0.000109224 -0.000067105 12 6 -0.000036022 0.000009131 0.000097359 13 6 -0.000015978 0.000003864 0.000184437 14 6 -0.000179706 0.000054840 0.000003381 15 6 0.000097589 0.000088772 -0.000015663 16 6 0.000495275 -0.000197186 -0.000060208 17 6 -0.000092112 -0.000191481 0.000021562 18 6 -0.000058618 0.000225290 -0.000028629 19 6 -0.000068881 0.000098600 -0.000186994 20 6 -0.000113085 0.000042083 0.000068624 21 6 -0.000013872 -0.000005227 0.000137623 22 6 -0.000124040 0.000042107 0.000070687 23 6 0.000033939 -0.000037289 0.000041478 24 6 0.000049813 -0.000015376 -0.000107731 25 6 0.000190586 -0.000090542 -0.000050280 26 6 0.000065478 -0.000006696 0.000085610 27 6 -0.000047464 -0.000029532 -0.000017618 28 6 0.000110929 -0.000072872 -0.000040157 29 6 -0.000106797 0.000078019 0.000047433 30 6 0.000023869 0.000012907 -0.000065257 31 6 0.000014862 -0.000189044 0.000004901 32 1 -0.000033433 -0.000008559 -0.000006331 33 1 0.000037080 0.000034819 0.000049505 34 1 -0.000104493 0.000323233 -0.000569308 35 1 -0.000014860 -0.000064991 -0.000052712 36 1 0.000006148 -0.000008081 0.000031252 37 1 0.000016599 -0.000012184 0.000013345 38 1 -0.000040339 0.000017240 0.000008256 39 1 0.000014312 -0.000005470 -0.000037933 40 1 0.000003979 0.000022767 -0.000000899 41 1 0.000025129 -0.000009100 -0.000006785 42 1 0.000003930 0.000000952 -0.000012031 43 1 0.000002560 -0.000001629 0.000013792 44 1 0.000022436 -0.000056684 0.000052561 45 1 -0.000001483 -0.000018394 -0.000064555 46 1 -0.000004695 -0.000009201 0.000016995 47 1 0.000027578 0.000048253 0.000008511 48 1 0.000006661 0.000018000 -0.000057356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569308 RMS 0.000118535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623239 RMS 0.000090425 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= -5.36D-06 DEPred=-1.33D-05 R= 4.03D-01 Trust test= 4.03D-01 RLast= 4.33D-02 DXMaxT set to 7.56D-02 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00250 0.00301 0.00339 0.00653 0.00801 Eigenvalues --- 0.00913 0.01163 0.01281 0.01554 0.01622 Eigenvalues --- 0.01789 0.01803 0.02032 0.02063 0.02068 Eigenvalues --- 0.02128 0.02137 0.02144 0.02173 0.02173 Eigenvalues --- 0.02182 0.02197 0.02203 0.02209 0.02217 Eigenvalues --- 0.02228 0.02235 0.02244 0.02254 0.02260 Eigenvalues --- 0.02285 0.02406 0.02480 0.02503 0.02919 Eigenvalues --- 0.03148 0.04442 0.04492 0.04997 0.05393 Eigenvalues --- 0.05533 0.05605 0.05820 0.05908 0.06104 Eigenvalues --- 0.06906 0.08045 0.08551 0.09605 0.12717 Eigenvalues --- 0.15639 0.15696 0.15897 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16020 0.16137 0.16974 0.18268 Eigenvalues --- 0.18989 0.19224 0.20640 0.21813 0.22032 Eigenvalues --- 0.22350 0.22853 0.23323 0.23360 0.23650 Eigenvalues --- 0.23973 0.24545 0.24579 0.24961 0.24989 Eigenvalues --- 0.25004 0.25128 0.25136 0.25619 0.25876 Eigenvalues --- 0.27172 0.27801 0.29116 0.29989 0.30592 Eigenvalues --- 0.30984 0.32417 0.33429 0.34371 0.34454 Eigenvalues --- 0.34535 0.34589 0.34680 0.34779 0.35320 Eigenvalues --- 0.35414 0.35446 0.35447 0.35483 0.35492 Eigenvalues --- 0.35669 0.35787 0.35850 0.35957 0.36092 Eigenvalues --- 0.38460 0.39381 0.40911 0.41608 0.42334 Eigenvalues --- 0.42888 0.43030 0.45360 0.45747 0.46286 Eigenvalues --- 0.46682 0.46740 0.46887 0.47329 0.47596 Eigenvalues --- 0.47795 0.47990 0.49265 0.50628 0.52076 Eigenvalues --- 0.52868 0.54112 0.55157 0.57614 0.59374 Eigenvalues --- 0.63124 0.63950 1.25758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.07205788D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71156 1.14174 -0.82867 -1.02411 0.40971 RFO-DIIS coefs: 0.87642 -0.06501 -0.14187 -0.06125 -0.01851 Iteration 1 RMS(Cart)= 0.00655219 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28196 0.00021 -0.00004 0.00050 0.00046 3.28241 R2 3.24019 -0.00001 0.00007 -0.00007 -0.00000 3.24019 R3 2.55944 0.00003 0.00003 0.00001 0.00003 2.55948 R4 2.54146 -0.00004 -0.00003 -0.00006 -0.00009 2.54136 R5 2.65373 -0.00031 0.00037 -0.00074 -0.00038 2.65335 R6 1.84928 -0.00062 0.00004 -0.00063 -0.00059 1.84869 R7 2.55212 -0.00010 -0.00024 0.00021 -0.00003 2.55208 R8 2.54270 0.00019 0.00017 0.00001 0.00018 2.54288 R9 2.73298 0.00013 -0.00010 0.00022 0.00011 2.73309 R10 2.49797 -0.00006 -0.00004 -0.00001 -0.00006 2.49791 R11 2.56640 0.00008 -0.00001 0.00008 0.00006 2.56647 R12 2.49923 -0.00022 -0.00033 0.00017 -0.00017 2.49906 R13 2.46655 -0.00013 -0.00014 0.00001 -0.00013 2.46642 R14 2.60508 0.00008 -0.00019 0.00031 0.00012 2.60520 R15 2.19805 0.00010 -0.00003 0.00007 0.00004 2.19809 R16 2.04463 -0.00003 -0.00010 0.00006 -0.00004 2.04460 R17 2.04297 -0.00004 0.00001 -0.00007 -0.00006 2.04290 R18 2.93697 0.00006 -0.00013 0.00026 0.00013 2.93710 R19 2.06196 -0.00006 0.00006 -0.00012 -0.00006 2.06190 R20 2.06234 -0.00006 0.00011 -0.00022 -0.00010 2.06223 R21 2.95940 -0.00029 -0.00043 0.00016 -0.00027 2.95913 R22 2.88212 -0.00007 -0.00004 -0.00005 -0.00009 2.88203 R23 2.89998 -0.00009 0.00010 -0.00024 -0.00014 2.89984 R24 2.84290 -0.00006 -0.00066 0.00074 0.00008 2.84298 R25 2.06636 -0.00002 0.00014 -0.00021 -0.00008 2.06628 R26 2.06450 0.00001 -0.00002 0.00003 0.00001 2.06451 R27 2.06553 -0.00005 0.00010 -0.00019 -0.00009 2.06545 R28 2.06478 0.00006 -0.00010 0.00020 0.00010 2.06489 R29 2.59250 0.00002 0.00011 -0.00012 -0.00002 2.59248 R30 2.04201 0.00002 -0.00006 0.00010 0.00004 2.04205 R31 2.77672 0.00002 0.00003 -0.00002 0.00001 2.77673 R32 2.70069 -0.00010 0.00015 -0.00028 -0.00014 2.70055 R33 2.65152 0.00010 -0.00018 0.00033 0.00014 2.65166 R34 2.65017 0.00018 -0.00027 0.00053 0.00026 2.65043 R35 2.61778 -0.00007 0.00015 -0.00027 -0.00012 2.61767 R36 2.05044 -0.00001 0.00002 -0.00003 -0.00001 2.05043 R37 2.65078 0.00016 -0.00026 0.00048 0.00023 2.65100 R38 2.04965 0.00001 -0.00004 0.00007 0.00003 2.04968 R39 2.64905 0.00009 -0.00014 0.00027 0.00013 2.64918 R40 2.61968 -0.00008 0.00015 -0.00028 -0.00013 2.61954 R41 2.04987 0.00003 -0.00007 0.00013 0.00006 2.04993 R42 2.04886 0.00000 -0.00000 0.00001 0.00001 2.04887 R43 2.63791 0.00003 -0.00004 0.00008 0.00004 2.63794 R44 2.63976 -0.00004 -0.00001 -0.00003 -0.00004 2.63972 R45 2.62036 0.00001 -0.00008 0.00012 0.00004 2.62040 R46 2.04605 0.00002 -0.00002 0.00005 0.00003 2.04608 R47 2.61959 0.00008 -0.00005 0.00016 0.00011 2.61969 R48 2.62953 -0.00006 0.00003 -0.00010 -0.00007 2.62946 R49 2.04873 0.00001 -0.00002 0.00004 0.00002 2.04875 R50 2.61849 0.00002 0.00002 -0.00000 0.00002 2.61850 R51 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04929 A1 1.56440 -0.00000 -0.00051 0.00059 0.00007 1.56447 A2 1.85666 -0.00040 0.00182 -0.00303 -0.00122 1.85544 A3 1.91309 0.00010 0.00046 -0.00032 0.00014 1.91323 A4 2.11285 -0.00025 -0.00050 -0.00008 -0.00058 2.11227 A5 2.25688 0.00015 0.00004 0.00039 0.00042 2.25730 A6 1.78835 -0.00022 -0.00096 0.00065 -0.00031 1.78804 A7 1.78528 -0.00014 -0.00073 0.00053 -0.00020 1.78507 A8 1.96076 -0.00009 -0.00019 0.00008 -0.00011 1.96065 A9 2.00959 0.00025 0.00108 -0.00073 0.00035 2.00994 A10 2.12180 -0.00014 -0.00053 0.00033 -0.00020 2.12160 A11 2.15177 -0.00011 -0.00054 0.00039 -0.00015 2.15162 A12 1.92847 0.00001 0.00015 -0.00013 0.00002 1.92849 A13 2.14616 0.00003 0.00018 -0.00013 0.00005 2.14621 A14 2.20850 -0.00004 -0.00032 0.00025 -0.00007 2.20843 A15 1.96930 0.00005 0.00038 -0.00034 0.00004 1.96934 A16 1.89676 0.00003 -0.00004 0.00078 0.00074 1.89750 A17 1.85905 -0.00003 -0.00049 0.00009 -0.00040 1.85865 A18 1.92885 0.00003 0.00013 0.00022 0.00034 1.92919 A19 1.91239 -0.00009 -0.00023 -0.00035 -0.00057 1.91182 A20 1.89496 -0.00000 0.00023 -0.00041 -0.00018 1.89478 A21 1.91705 -0.00003 -0.00053 0.00055 0.00001 1.91707 A22 1.92709 -0.00012 -0.00013 -0.00081 -0.00094 1.92615 A23 1.87274 -0.00001 0.00072 -0.00115 -0.00043 1.87231 A24 1.90605 0.00003 -0.00032 0.00064 0.00032 1.90637 A25 1.91448 0.00019 0.00041 0.00049 0.00090 1.91538 A26 1.92627 -0.00007 -0.00014 0.00028 0.00014 1.92640 A27 1.94851 -0.00008 0.00046 -0.00116 -0.00069 1.94782 A28 1.92955 -0.00029 -0.00138 0.00062 -0.00076 1.92879 A29 1.88291 0.00015 0.00032 0.00036 0.00067 1.88358 A30 1.90975 0.00023 -0.00024 0.00064 0.00040 1.91015 A31 1.90205 -0.00008 0.00051 -0.00053 -0.00002 1.90203 A32 1.88979 0.00007 0.00037 0.00008 0.00046 1.89025 A33 1.92473 -0.00000 0.00017 -0.00026 -0.00009 1.92464 A34 1.92595 -0.00004 0.00010 -0.00022 -0.00013 1.92582 A35 1.93111 0.00001 -0.00013 0.00024 0.00010 1.93121 A36 1.89616 0.00001 -0.00006 0.00010 0.00003 1.89619 A37 1.89602 0.00000 -0.00007 0.00012 0.00005 1.89607 A38 1.88896 0.00002 -0.00000 0.00004 0.00004 1.88900 A39 1.98196 0.00004 0.00053 -0.00060 -0.00007 1.98190 A40 2.14421 -0.00001 0.00008 -0.00026 -0.00018 2.14403 A41 2.15661 -0.00003 -0.00057 0.00088 0.00031 2.15692 A42 1.92831 -0.00007 0.00040 -0.00060 -0.00020 1.92810 A43 2.10515 0.00006 -0.00018 0.00043 0.00025 2.10540 A44 2.24941 0.00002 -0.00021 0.00022 0.00001 2.24942 A45 1.98927 0.00013 -0.00022 0.00050 0.00028 1.98955 A46 2.08897 -0.00006 0.00005 -0.00021 -0.00016 2.08881 A47 2.20487 -0.00006 0.00017 -0.00031 -0.00014 2.20473 A48 2.11490 0.00004 0.00013 -0.00007 0.00006 2.11496 A49 2.09393 -0.00009 0.00005 -0.00026 -0.00021 2.09372 A50 2.07435 0.00005 -0.00018 0.00033 0.00015 2.07450 A51 2.10893 -0.00004 0.00011 -0.00021 -0.00010 2.10884 A52 2.09844 0.00004 -0.00018 0.00032 0.00014 2.09857 A53 2.07566 -0.00000 0.00007 -0.00010 -0.00004 2.07562 A54 2.09047 -0.00004 0.00013 -0.00022 -0.00009 2.09038 A55 2.09924 -0.00003 0.00014 -0.00025 -0.00011 2.09913 A56 2.09344 0.00006 -0.00026 0.00047 0.00020 2.09364 A57 2.09421 -0.00002 0.00012 -0.00020 -0.00008 2.09413 A58 2.09565 -0.00007 0.00016 -0.00031 -0.00015 2.09550 A59 2.09332 0.00009 -0.00028 0.00051 0.00022 2.09354 A60 2.09032 -0.00006 0.00019 -0.00034 -0.00015 2.09017 A61 2.09341 0.00006 -0.00025 0.00043 0.00018 2.09359 A62 2.09945 0.00000 0.00006 -0.00009 -0.00003 2.09942 A63 2.10894 -0.00001 0.00004 -0.00007 -0.00003 2.10891 A64 2.08327 -0.00000 -0.00023 0.00024 0.00002 2.08329 A65 2.09093 0.00001 0.00019 -0.00017 0.00002 2.09095 A66 2.09989 -0.00003 -0.00002 -0.00003 -0.00005 2.09985 A67 2.14149 0.00004 -0.00004 0.00014 0.00010 2.14159 A68 2.04171 -0.00001 0.00006 -0.00009 -0.00003 2.04168 A69 2.09498 0.00002 -0.00004 0.00008 0.00005 2.09502 A70 2.08674 0.00001 0.00009 -0.00009 -0.00000 2.08674 A71 2.10147 -0.00003 -0.00005 0.00001 -0.00004 2.10142 A72 2.06961 -0.00000 -0.00002 0.00004 0.00002 2.06964 A73 2.07622 0.00004 -0.00004 0.00010 0.00007 2.07629 A74 2.13735 -0.00003 0.00006 -0.00015 -0.00009 2.13726 A75 2.06184 0.00001 -0.00003 0.00008 0.00005 2.06189 A76 2.10175 -0.00001 0.00000 -0.00007 -0.00007 2.10168 A77 2.11960 0.00000 0.00003 -0.00001 0.00002 2.11961 A78 2.08281 0.00001 0.00001 -0.00003 -0.00001 2.08280 A79 2.11896 0.00001 0.00002 0.00004 0.00006 2.11901 A80 2.08142 -0.00001 -0.00003 -0.00001 -0.00004 2.08137 A81 2.08306 0.00004 0.00003 0.00005 0.00008 2.08314 A82 2.05244 -0.00006 0.00003 -0.00016 -0.00012 2.05232 A83 2.14768 0.00002 -0.00007 0.00011 0.00004 2.14772 A84 3.14227 -0.00008 -0.00014 -0.00072 -0.00086 3.14141 A85 3.14137 0.00004 0.00072 0.00060 0.00132 3.14269 D1 0.00258 -0.00007 -0.00175 -0.00087 -0.00262 -0.00005 D2 3.11469 -0.00000 -0.00017 0.00025 0.00008 3.11477 D3 0.00471 0.00010 0.00101 0.00206 0.00306 0.00778 D4 -3.11214 0.00001 0.00065 0.00016 0.00081 -3.11133 D5 1.27927 -0.00005 -0.00139 0.00154 0.00015 1.27942 D6 -0.82379 0.00001 -0.00057 0.00091 0.00034 -0.82344 D7 -2.92381 0.00016 -0.00077 0.00175 0.00098 -2.92283 D8 0.00108 0.00002 0.00040 0.00014 0.00054 0.00162 D9 3.11639 0.00002 0.00018 -0.00033 -0.00015 3.11624 D10 -0.00186 -0.00002 0.00051 -0.00105 -0.00054 -0.00240 D11 -3.13303 0.00001 -0.00008 0.00026 0.00018 -3.13285 D12 -3.11435 -0.00001 0.00076 -0.00052 0.00024 -3.11411 D13 0.03766 0.00003 0.00017 0.00079 0.00097 0.03862 D14 -1.56058 0.00010 -0.00009 0.00107 0.00097 -1.55961 D15 2.57698 0.00000 -0.00048 0.00046 -0.00002 2.57695 D16 0.53839 0.00000 -0.00047 0.00050 0.00002 0.53841 D17 1.54902 0.00009 -0.00035 0.00047 0.00012 1.54914 D18 -0.59661 -0.00000 -0.00074 -0.00013 -0.00087 -0.59749 D19 -2.63520 -0.00001 -0.00073 -0.00009 -0.00083 -2.63602 D20 0.00001 -0.00002 -0.00120 0.00082 -0.00038 -0.00037 D21 3.13388 -0.00001 0.00042 -0.00069 -0.00027 3.13361 D22 -0.00107 0.00000 0.00150 -0.00143 0.00007 -0.00100 D23 -3.13480 -0.00000 -0.00015 0.00011 -0.00004 -3.13484 D24 0.00171 0.00001 -0.00115 0.00143 0.00028 0.00199 D25 3.13243 -0.00003 -0.00053 0.00006 -0.00047 3.13196 D26 -0.00917 0.00003 0.00200 -0.00059 0.00141 -0.00776 D27 -3.12104 -0.00004 0.00038 -0.00169 -0.00131 -3.12235 D28 0.01306 0.00005 -0.00122 0.00226 0.00104 0.01410 D29 -3.14136 0.00001 -0.00100 0.00081 -0.00019 -3.14155 D30 0.93123 -0.00000 -0.00332 -0.00134 -0.00466 0.92658 D31 3.04698 -0.00014 -0.00401 -0.00159 -0.00560 3.04137 D32 -1.12308 -0.00009 -0.00413 -0.00055 -0.00467 -1.12776 D33 3.05888 0.00010 -0.00302 -0.00041 -0.00343 3.05545 D34 -1.10856 -0.00004 -0.00371 -0.00066 -0.00437 -1.11293 D35 1.00456 0.00001 -0.00382 0.00038 -0.00344 1.00112 D36 -1.13687 0.00006 -0.00279 -0.00100 -0.00379 -1.14066 D37 0.97888 -0.00008 -0.00349 -0.00125 -0.00474 0.97414 D38 3.09201 -0.00002 -0.00360 -0.00021 -0.00381 3.08820 D39 -1.05858 -0.00004 -0.00118 0.00055 -0.00063 -1.05921 D40 1.07178 0.00000 -0.00214 0.00100 -0.00114 1.07064 D41 3.13520 0.00001 -0.00229 0.00167 -0.00062 3.13458 D42 3.11497 0.00005 -0.00024 -0.00003 -0.00027 3.11471 D43 -1.03785 0.00009 -0.00120 0.00043 -0.00077 -1.03862 D44 1.02556 0.00010 -0.00134 0.00109 -0.00025 1.02531 D45 1.00903 -0.00016 -0.00046 -0.00121 -0.00167 1.00737 D46 3.13940 -0.00012 -0.00142 -0.00075 -0.00217 3.13722 D47 -1.08038 -0.00011 -0.00156 -0.00009 -0.00165 -1.08203 D48 -0.00745 -0.00012 -0.00352 -0.00007 -0.00359 -0.01104 D49 -3.13408 -0.00018 -0.00334 -0.00175 -0.00509 -3.13916 D50 2.07430 -0.00006 -0.00351 0.00018 -0.00333 2.07097 D51 -1.05233 -0.00012 -0.00333 -0.00149 -0.00482 -1.05715 D52 -2.10800 0.00006 -0.00373 0.00146 -0.00227 -2.11027 D53 1.04856 -0.00000 -0.00355 -0.00022 -0.00377 1.04479 D54 1.00695 -0.00010 -0.00122 0.00166 0.00044 1.00739 D55 3.10192 -0.00011 -0.00113 0.00147 0.00035 3.10226 D56 -1.09117 -0.00011 -0.00116 0.00153 0.00038 -1.09079 D57 -1.13477 0.00016 0.00039 0.00121 0.00160 -1.13317 D58 0.96019 0.00015 0.00049 0.00102 0.00151 0.96170 D59 3.05030 0.00014 0.00046 0.00108 0.00154 3.05183 D60 3.08503 -0.00001 -0.00022 0.00105 0.00084 3.08587 D61 -1.10318 -0.00002 -0.00012 0.00086 0.00074 -1.10244 D62 0.98692 -0.00002 -0.00015 0.00092 0.00077 0.98768 D63 2.37189 0.00002 0.00080 -0.00178 -0.00099 2.37091 D64 -0.80213 0.00010 0.00256 -0.00058 0.00198 -0.80015 D65 -1.75832 -0.00011 0.00029 -0.00239 -0.00210 -1.76042 D66 1.35084 -0.00003 0.00205 -0.00119 0.00087 1.35171 D67 0.31269 -0.00004 0.00098 -0.00262 -0.00164 0.31105 D68 -2.86133 0.00004 0.00274 -0.00142 0.00133 -2.86001 D69 -0.01087 -0.00010 -0.00013 -0.00286 -0.00299 -0.01386 D70 -3.13863 -0.00006 -0.00036 -0.00130 -0.00166 -3.14029 D71 3.10337 -0.00001 0.00026 -0.00075 -0.00049 3.10288 D72 -0.02439 0.00003 0.00003 0.00080 0.00084 -0.02355 D73 2.86121 0.00004 -0.00019 0.00162 0.00143 2.86265 D74 -0.28141 0.00004 -0.00021 0.00163 0.00142 -0.27999 D75 -0.29493 -0.00000 0.00005 -0.00001 0.00004 -0.29489 D76 2.84563 -0.00000 0.00003 -0.00000 0.00003 2.84566 D77 3.13070 -0.00001 -0.00004 -0.00015 -0.00019 3.13051 D78 -0.02993 -0.00000 -0.00017 0.00011 -0.00005 -0.02999 D79 -0.00986 -0.00001 -0.00002 -0.00015 -0.00018 -0.01004 D80 3.11268 -0.00000 -0.00014 0.00010 -0.00004 3.11264 D81 -3.13387 0.00001 0.00010 0.00005 0.00015 -3.13371 D82 -0.00135 0.00001 0.00021 0.00008 0.00029 -0.00106 D83 0.00672 0.00001 0.00008 0.00006 0.00014 0.00685 D84 3.13923 0.00001 0.00019 0.00009 0.00028 3.13951 D85 0.00631 0.00000 -0.00003 0.00013 0.00010 0.00641 D86 3.13831 0.00000 -0.00011 0.00022 0.00011 3.13842 D87 -3.11648 -0.00000 0.00009 -0.00012 -0.00004 -3.11652 D88 0.01552 -0.00000 0.00001 -0.00004 -0.00003 0.01549 D89 3.13846 0.00000 -0.00010 0.00015 0.00005 3.13851 D90 0.00050 0.00000 0.00004 -0.00003 0.00001 0.00051 D91 0.00643 0.00000 -0.00003 0.00007 0.00005 0.00648 D92 -3.13153 0.00000 0.00011 -0.00010 0.00001 -3.13152 D93 -3.14156 -0.00000 0.00015 -0.00024 -0.00009 3.14154 D94 0.00385 -0.00000 -0.00000 -0.00009 -0.00009 0.00376 D95 -0.00360 -0.00000 0.00002 -0.00007 -0.00005 -0.00365 D96 -3.14138 -0.00000 -0.00014 0.00009 -0.00005 -3.14143 D97 -0.00007 -0.00000 -0.00008 0.00005 -0.00003 -0.00010 D98 -3.13255 -0.00001 -0.00018 0.00001 -0.00017 -3.13272 D99 3.13769 -0.00000 0.00008 -0.00011 -0.00003 3.13767 D100 0.00521 -0.00001 -0.00003 -0.00014 -0.00017 0.00505 D101 -3.12804 -0.00001 0.00019 -0.00069 -0.00049 -3.12853 D102 0.01428 -0.00003 -0.00008 -0.00066 -0.00074 0.01354 D103 -0.00058 0.00004 0.00002 0.00090 0.00092 0.00034 D104 -3.14145 0.00003 -0.00025 0.00093 0.00068 -3.14077 D105 -0.01125 -0.00000 -0.00081 0.00162 0.00080 -0.01045 D106 3.12858 0.00001 0.00001 0.00035 0.00037 3.12894 D107 -3.13835 -0.00006 -0.00064 -0.00001 -0.00065 -3.13900 D108 0.00148 -0.00005 0.00018 -0.00127 -0.00109 0.00040 D109 3.14107 -0.00002 0.00003 -0.00035 -0.00032 3.14075 D110 -0.00062 -0.00001 -0.00025 0.00008 -0.00017 -0.00079 D111 -0.00125 -0.00000 0.00031 -0.00038 -0.00007 -0.00132 D112 3.14024 0.00000 0.00003 0.00005 0.00008 3.14032 D113 -3.14074 -0.00001 -0.00002 -0.00031 -0.00033 -3.14107 D114 0.00056 0.00001 -0.00014 0.00020 0.00006 0.00062 D115 0.00095 -0.00002 0.00026 -0.00074 -0.00048 0.00047 D116 -3.14094 0.00000 0.00014 -0.00023 -0.00009 -3.14102 D117 -0.00007 0.00002 -0.00005 0.00039 0.00034 0.00027 D118 -3.14103 0.00002 0.00004 0.00034 0.00038 -3.14065 D119 -3.14136 -0.00000 0.00007 -0.00013 -0.00006 -3.14143 D120 0.00086 0.00000 0.00016 -0.00018 -0.00002 0.00085 D121 3.13869 0.00003 0.00064 -0.00061 0.00003 3.13872 D122 -0.00117 0.00001 -0.00017 0.00063 0.00046 -0.00071 D123 -0.00353 0.00002 0.00055 -0.00056 -0.00001 -0.00354 D124 3.13980 0.00001 -0.00026 0.00068 0.00042 3.14022 Item Value Threshold Converged? Maximum Force 0.000623 0.000002 NO RMS Force 0.000090 0.000001 NO Maximum Displacement 0.033917 0.000006 NO RMS Displacement 0.006553 0.000004 NO Predicted change in Energy=-5.073965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969742 7.967034 6.694905 2 9 0 -1.994221 10.819471 2.791091 3 9 0 2.388832 9.346736 -0.042563 4 8 0 1.081914 8.426470 4.478693 5 7 0 1.113800 11.209689 5.093469 6 7 0 2.124251 10.936366 5.946783 7 7 0 2.690785 12.639486 4.569580 8 7 0 -0.489863 7.382673 6.491899 9 7 0 3.771247 4.214395 11.974998 10 6 0 3.042725 11.818558 5.592659 11 6 0 1.469097 12.222706 4.282116 12 6 0 -0.109115 10.437821 5.114605 13 6 0 -0.054600 9.195717 4.181928 14 6 0 -1.354674 8.345413 4.379013 15 6 0 -1.375073 7.121673 3.453365 16 6 0 -1.477555 7.893905 5.808832 17 6 0 -2.187112 7.265326 8.049553 18 6 0 -0.865295 7.027291 7.769917 19 6 0 2.985349 4.693848 11.264031 20 6 0 0.123876 6.434398 8.680472 21 6 0 -0.110107 6.365894 10.062328 22 6 0 0.821772 5.793620 10.912568 23 6 0 2.019101 5.281825 10.390596 24 6 0 2.268364 5.351672 9.012818 25 6 0 1.326669 5.923282 8.171372 26 6 0 0.070046 9.646527 2.730317 27 6 0 1.186110 9.285160 1.973705 28 6 0 1.300988 9.711167 0.659120 29 6 0 0.337915 10.496530 0.044730 30 6 0 -0.780279 10.864116 0.786797 31 6 0 -0.893155 10.438319 2.100567 32 1 0 3.998403 11.874417 6.096825 33 1 0 0.815684 12.622257 3.519162 34 1 0 0.897170 7.980313 5.329488 35 1 0 -2.212041 8.982467 4.145190 36 1 0 -2.738374 7.051085 8.953943 37 1 0 -1.020957 6.778606 10.483438 38 1 0 0.632924 5.748078 11.979676 39 1 0 3.194137 4.955795 8.609124 40 1 0 1.515066 5.970230 7.104686 41 1 0 1.958209 8.671324 2.420245 42 1 0 0.461204 10.810597 -0.985586 43 1 0 -1.566260 11.476543 0.358816 44 1 0 -0.939137 11.089148 4.836469 45 1 0 -0.252869 10.113326 6.146566 46 1 0 -0.495490 6.498362 3.630451 47 1 0 -2.270603 6.522194 3.635771 48 1 0 -1.378472 7.431182 2.405430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932323 0.000000 3 F 8.718450 5.423071 0.000000 4 O 4.640969 4.247006 4.795485 0.000000 5 N 5.454790 3.887546 5.610270 2.850486 0.000000 6 N 5.943517 5.189785 6.202354 3.088905 1.350504 7 N 7.641361 5.331488 5.674967 4.510680 2.192182 8 N 2.555874 5.269787 7.405648 2.759165 4.378743 9 N 9.348937 12.696921 13.140540 9.009367 10.166199 10 C 7.224884 5.849597 6.188151 4.073323 2.083425 11 C 6.605724 4.023281 5.274464 3.820989 1.345634 12 C 4.096990 3.016289 5.833232 2.422492 1.446288 13 C 4.040145 2.886717 4.882570 1.404092 2.500430 14 C 2.848679 3.008568 5.879356 2.439973 3.848103 15 C 3.710146 3.807317 5.598160 2.964890 5.059279 16 C 1.736979 4.234695 7.162296 2.933219 4.268640 17 C 1.714636 6.349849 9.526483 4.978537 5.932323 18 C 2.543122 6.359546 8.775194 4.072037 5.345339 19 C 8.188637 11.580591 12.241089 7.974732 9.167044 20 C 3.982703 7.641990 9.471171 4.747751 6.053919 21 C 4.699010 8.732417 10.827693 6.069915 7.046265 22 C 6.073548 9.957278 11.623047 6.956603 7.954935 23 C 6.764395 10.223735 11.203170 6.761487 8.001168 24 C 6.296871 9.315382 9.898231 5.605384 7.142175 25 C 4.981569 7.996775 8.961973 4.467856 6.120858 26 C 5.270575 2.375013 3.627053 2.359922 3.019501 27 C 6.426375 3.624464 2.348546 2.650126 3.666328 28 C 7.596831 4.078240 1.344832 4.035787 4.684449 29 C 7.846258 3.617408 2.352851 4.949616 5.157553 30 C 6.934881 2.343681 3.610200 4.799997 4.717455 31 C 5.614927 1.354417 4.068906 3.688349 3.685152 32 H 8.011266 6.924762 6.831689 4.797144 3.125622 33 H 6.788660 3.416971 5.088194 4.312332 2.136039 34 H 4.100921 4.781676 5.740305 0.978284 3.245227 35 H 2.847149 2.292513 6.232014 3.357156 4.113511 36 H 2.448622 7.261904 10.606384 6.042693 6.858316 37 H 4.423021 8.743457 11.358638 6.572251 7.296811 38 H 6.769917 10.819012 12.671535 7.977476 8.802289 39 H 7.122162 9.754551 9.735531 5.793749 7.469860 40 H 4.926323 7.378167 7.952825 3.621682 5.626539 41 H 6.561512 4.513731 2.589796 2.250567 3.781858 42 H 8.879593 4.504717 2.597677 5.993970 6.126995 43 H 7.377834 2.555553 4.509982 5.769675 5.447098 44 H 4.162300 2.317218 6.157624 3.361920 2.072470 45 H 3.505517 3.845798 6.772855 2.721934 2.044213 46 H 4.203545 4.650022 5.470245 2.631600 5.189107 47 H 3.454657 4.388219 6.574079 3.946663 5.962523 48 H 4.606395 3.465312 4.884117 3.367865 5.264418 6 7 8 9 10 6 N 0.000000 7 N 2.262359 0.000000 8 N 4.445164 6.437850 0.000000 9 N 9.178065 11.268974 7.632786 0.000000 10 C 1.321839 1.358115 5.741505 9.954310 0.000000 11 C 2.203409 1.322447 5.669795 11.340783 2.087382 12 C 2.434953 3.603308 3.372808 10.042571 3.474056 13 C 3.300298 4.421194 2.968594 10.009127 4.296845 14 C 4.612360 5.902637 2.477711 10.051834 5.733480 15 C 5.745806 6.944307 3.175595 10.370878 6.793691 16 C 4.716843 6.436719 1.305173 8.894399 5.990205 17 C 6.040367 8.048956 2.306667 7.760112 7.356592 18 C 5.248055 7.374592 1.378615 6.862405 6.555098 19 C 8.245219 10.394018 6.486919 1.163179 9.106549 20 C 5.634028 7.873473 2.462875 5.393110 6.858822 21 C 6.543644 8.796205 3.731758 4.832408 7.723330 22 C 7.266589 9.518014 4.877273 3.510287 8.338701 23 C 7.192521 9.405879 5.090020 2.592249 8.172935 24 C 6.372609 8.545936 4.252977 3.510922 7.356475 25 C 5.542197 7.742165 2.872323 4.833614 6.659496 26 C 4.028535 4.382804 4.425836 11.343327 4.663426 27 C 4.403627 4.500457 5.180966 11.507452 4.791862 28 C 5.489832 5.079202 6.530723 12.820522 5.640439 29 C 6.182126 5.531955 7.207447 13.913457 6.312152 30 C 5.921737 5.432281 6.689766 13.788075 6.214710 31 C 4.913876 4.877068 5.365018 12.569737 5.439754 32 H 2.101165 2.151202 6.362104 9.658181 1.081954 33 H 3.232324 2.149344 6.163997 12.285303 3.147226 34 H 3.259606 5.049991 1.905842 8.161205 4.405086 35 H 5.085950 6.131199 3.321488 10.947152 6.144196 36 H 6.912565 8.940282 3.350733 7.716783 8.212681 37 H 6.910900 9.115957 4.071774 5.636057 8.113836 38 H 8.095566 10.326462 5.835088 3.493032 9.135198 39 H 6.633245 8.695423 4.893284 3.494545 7.497966 40 H 5.135597 7.231048 2.527893 5.647411 6.230803 41 H 4.194575 4.571939 4.922605 10.697880 4.598420 42 H 7.130167 6.259052 8.280577 14.914523 7.138175 43 H 6.718410 6.099624 7.452053 14.702498 6.982323 44 H 3.261976 3.956149 4.084147 10.973083 4.118141 45 H 2.523491 4.187298 2.762587 9.217457 3.751741 46 H 5.650161 6.981957 2.994982 9.646399 6.683839 47 H 6.643827 7.931496 3.474035 10.553321 7.753214 48 H 6.090695 6.954771 4.182249 11.333312 6.996748 11 12 13 14 15 11 C 0.000000 12 C 2.523808 0.000000 13 C 3.390332 1.554246 0.000000 14 C 4.797549 2.543754 1.565904 0.000000 15 C 5.898870 3.919082 2.564393 1.534529 0.000000 16 C 5.454551 2.970873 2.523159 1.504440 2.480941 17 C 7.220600 4.795489 4.820015 3.915662 4.669581 18 C 6.678808 4.387962 4.270008 3.670854 4.347575 19 C 10.379299 8.965733 8.925486 8.920381 9.268986 20 C 7.393217 5.366291 5.281443 4.933623 5.481044 21 C 8.378960 6.407850 6.526108 6.145527 6.771242 22 C 9.258243 7.486757 7.592352 7.344107 7.888571 23 C 9.262389 7.677869 7.626687 7.543677 7.939183 24 C 8.380302 6.835011 6.596237 6.600078 6.878593 25 C 7.404684 5.637940 5.341573 5.238159 5.567328 26 C 3.316945 2.518546 1.525102 2.537897 2.997674 27 C 3.746734 3.587686 2.534484 3.622736 3.664659 28 C 4.411598 4.729458 3.809657 4.770265 4.655597 29 C 4.713247 5.089883 4.354605 5.126224 5.093405 30 C 4.372953 4.400240 3.851892 4.424682 4.633599 31 C 3.677422 3.114345 2.565014 3.128030 3.614201 32 H 3.132389 4.460972 5.221981 6.637784 7.645305 33 H 1.081059 2.858751 3.596919 4.872494 5.921163 34 H 4.407038 2.664231 1.923530 2.471337 3.069233 35 H 4.905983 2.734980 2.168266 1.093430 2.154459 36 H 8.140911 5.755302 5.879985 4.951757 5.667445 37 H 8.619454 6.560920 6.818014 6.311122 7.047342 38 H 10.093187 8.347066 8.553583 8.274465 8.866611 39 H 8.631729 7.292170 6.937672 7.076371 7.221534 40 H 6.860209 5.153422 4.627109 4.615864 4.796965 41 H 4.039568 3.828044 2.725787 3.862406 3.818314 42 H 5.546042 6.138123 5.438482 6.176849 6.056761 43 H 5.016217 5.081313 4.701432 5.100071 5.345809 44 H 2.718796 1.091111 2.189957 2.812476 4.224201 45 H 3.300124 1.091286 2.177411 2.731984 4.178835 46 H 6.087066 4.227450 2.788231 2.170285 1.092493 47 H 6.848281 4.710744 3.515207 2.171511 1.092987 48 H 5.881267 4.241554 2.832343 2.175181 1.092692 16 17 18 19 20 16 C 0.000000 17 C 2.432985 0.000000 18 C 2.229740 1.371881 0.000000 19 C 7.740612 6.610577 5.699232 0.000000 20 C 3.597368 2.535580 1.469384 4.229932 0.000000 21 C 4.721966 3.028892 2.502578 3.717752 1.403199 22 C 5.978815 4.406377 3.774174 2.452364 2.424852 23 C 6.327885 5.206437 4.270169 1.429070 2.800862 24 C 5.546205 4.943806 3.764614 2.452501 2.425197 25 C 4.162767 3.763321 2.486908 3.718503 1.402546 26 C 3.865747 6.249732 5.756112 10.288454 6.762027 27 C 4.872258 7.237008 6.549986 10.517963 7.364503 28 C 6.127175 8.530386 7.903127 11.852202 8.744421 29 C 6.579852 8.994088 8.553470 12.905531 9.545824 30 C 5.876153 8.226670 7.968213 12.728887 9.096702 31 C 4.535063 6.865322 6.616451 11.489596 7.769227 32 H 6.775952 7.957227 7.067491 8.904317 7.161075 33 H 5.732264 7.631379 7.224836 11.293808 8.087479 34 H 2.424162 4.174058 3.157567 7.097897 3.770535 35 H 2.119467 4.265354 4.333023 9.802194 5.702450 36 H 3.491666 1.080606 2.216056 6.607123 2.940673 37 H 4.827455 2.742374 2.729335 4.583233 2.163287 38 H 6.865713 5.069568 4.647915 2.675341 3.408066 39 H 6.188605 5.882592 4.634042 2.675956 3.408498 40 H 3.786232 4.034374 2.688128 4.592497 2.152665 41 H 4.887880 7.130892 6.268494 9.751301 6.896307 42 H 7.643951 10.060629 9.629737 13.922608 10.615911 43 H 6.522716 8.790178 8.672463 13.625190 9.875714 44 H 3.383040 5.148103 5.010914 9.880031 6.129686 45 H 2.557294 3.933671 3.540332 8.126822 4.482982 46 H 2.767188 4.793566 4.189475 8.581611 5.088262 47 H 2.689369 4.476682 4.395586 9.442363 5.584822 48 H 3.436142 5.704168 5.404091 10.247475 6.528918 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.411741 1.402849 0.000000 24 C 2.790563 2.428373 1.401886 0.000000 25 C 2.415770 2.790320 2.411614 1.386202 0.000000 26 C 8.034511 9.075197 9.029358 7.921375 6.711686 27 C 8.696442 9.603482 9.357596 8.135890 7.052167 28 C 10.079799 10.986811 10.716174 9.472343 8.413244 29 C 10.845051 11.851640 11.707112 10.517736 9.377342 30 C 10.330469 11.437121 11.455629 10.360920 9.131430 31 C 8.977051 10.107699 10.187995 9.145949 7.884660 32 H 7.934033 8.382032 8.112729 7.351343 6.845284 33 H 9.100120 10.064431 10.126537 9.227780 8.171930 34 H 5.101052 5.996507 5.844260 4.728302 3.534424 35 H 6.802727 8.072804 8.402524 7.546555 6.171809 36 H 2.933562 4.253477 5.275208 5.287617 4.290563 37 H 1.085040 2.133073 3.389827 3.875370 3.404200 38 H 2.147095 1.084646 2.159642 3.410872 3.874939 39 H 3.875333 3.411147 2.158853 1.084778 2.148276 40 H 3.397850 3.874508 3.394872 2.142671 1.084213 41 H 8.245869 9.038375 8.661345 7.387712 6.405157 42 H 11.922171 12.917667 12.744091 11.534026 10.415601 43 H 11.063329 12.222111 12.323390 11.274312 10.012182 44 H 7.092673 8.249994 8.562973 7.787720 6.552987 45 H 5.421883 6.521464 6.820340 6.102898 4.914392 46 H 6.444773 7.433778 7.314553 6.158218 4.926555 47 H 6.781799 7.940111 8.097390 7.133370 5.819857 48 H 7.834007 8.938349 8.940140 7.828240 6.545047 26 27 28 29 30 26 C 0.000000 27 C 1.395940 0.000000 28 C 2.410240 1.386656 0.000000 29 C 2.829600 2.430596 1.386283 0.000000 30 C 2.445986 2.787210 2.382701 1.391452 0.000000 31 C 1.396881 2.381011 2.724112 2.396953 1.385653 32 H 5.632837 5.622575 6.443938 7.205941 7.214769 33 H 3.167527 3.696197 4.109722 4.101056 3.619942 34 H 3.196262 3.612117 4.997126 5.879862 5.636151 35 H 2.766001 4.044058 5.002506 5.060478 4.107231 36 H 7.304591 8.313626 9.601905 10.035373 9.223644 37 H 8.338233 9.141636 10.512306 11.164054 10.524931 38 H 10.053127 10.627155 12.012801 12.848259 12.387555 39 H 8.143910 8.173393 9.455164 10.592761 10.577950 40 H 5.893924 6.117511 7.455586 8.468533 8.314713 41 H 2.147633 1.082741 2.148203 3.405848 3.869858 42 H 3.913566 3.407323 2.149195 1.084154 2.164598 43 H 3.413279 3.871120 3.380510 2.164476 1.084436 44 H 2.745083 3.995806 4.936319 4.994278 4.059029 45 H 3.463081 4.491022 5.717366 6.142334 5.437735 46 H 3.322802 3.652237 4.730567 5.434823 5.217976 47 H 4.007485 4.727083 5.637931 5.957792 5.402777 48 H 2.666741 3.193855 3.927778 4.232641 3.842245 31 32 33 34 35 31 C 0.000000 32 H 6.477638 0.000000 33 H 3.114825 4.163329 0.000000 34 H 4.435425 5.036912 4.983128 0.000000 35 H 2.835393 7.123332 4.775679 3.474776 0.000000 36 H 7.864283 8.764235 8.556058 5.217022 5.208778 37 H 9.147807 8.390687 9.274840 5.629078 6.815356 38 H 11.041924 9.135996 10.902662 7.019808 8.940597 39 H 9.440622 7.404445 9.504703 5.017945 8.085020 40 H 7.127732 6.483993 7.589110 2.752010 5.632363 41 H 3.369680 5.285776 4.257095 3.172852 4.523630 42 H 3.390755 7.987742 4.868318 6.934027 6.067385 43 H 2.136510 8.003032 4.119965 6.557415 4.579746 44 H 2.812624 5.156010 2.676774 3.644166 2.556610 45 H 4.109221 4.601872 3.786791 2.557332 3.020381 46 H 4.245226 7.428326 6.263677 2.649983 3.063051 47 H 4.426087 8.602529 6.837363 3.876800 2.513142 48 H 3.061266 7.891737 5.744736 3.745692 2.475498 36 37 38 39 40 36 H 0.000000 37 H 2.315842 0.000000 38 H 4.713654 2.456835 0.000000 39 H 6.301096 4.960112 4.306755 0.000000 40 H 4.762326 4.301262 4.959138 2.472183 0.000000 41 H 8.208061 8.801869 10.083872 7.323584 5.425520 42 H 11.097993 12.247133 13.919648 11.567457 9.486425 43 H 9.738313 11.174790 13.141389 11.543357 9.236927 44 H 6.041258 7.104627 9.056700 8.302704 6.113203 45 H 4.841118 5.524381 7.339291 6.674291 4.605305 46 H 5.803067 6.878814 8.458475 6.385925 4.048650 47 H 5.364838 6.965480 8.868510 7.553225 5.164235 48 H 6.699017 8.112206 9.926970 8.094573 5.708761 41 42 43 44 45 41 H 0.000000 42 H 4.291526 0.000000 43 H 4.953850 2.522204 0.000000 44 H 4.480918 5.994570 4.537922 0.000000 45 H 4.566585 7.201644 6.089450 1.771877 0.000000 46 H 3.493852 6.388930 6.052473 4.767244 4.411084 47 H 4.896847 6.870961 5.981647 4.906276 4.824062 48 H 3.559721 5.128727 4.537493 4.414033 4.738880 46 47 48 46 H 0.000000 47 H 1.775280 0.000000 48 H 1.774961 1.770846 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292407 0.0722885 0.0655486 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2664383318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.001838 -0.000665 0.000818 Rot= 1.000000 0.000014 -0.000002 -0.000055 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2933 909. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3136 1509. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986124 A.U. after 8 cycles NFock= 8 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 -0.000121222 -0.000059246 -0.000013981 2 9 0.000010337 -0.000001009 0.000013631 3 9 0.000007101 -0.000005688 0.000005438 4 8 -0.000057816 -0.000103888 0.000196562 5 7 0.000071282 0.000062042 -0.000018628 6 7 0.000002677 -0.000082145 0.000068213 7 7 -0.000015146 0.000059422 -0.000068132 8 7 -0.000067612 -0.000062571 -0.000069474 9 7 0.000056352 -0.000005251 0.000042634 10 6 -0.000126391 -0.000053676 -0.000025486 11 6 0.000075341 0.000045722 -0.000010875 12 6 -0.000000804 -0.000035317 0.000034881 13 6 0.000029520 0.000020972 0.000006441 14 6 -0.000133384 0.000039746 0.000021147 15 6 0.000052533 0.000023731 -0.000005201 16 6 0.000257312 0.000062118 0.000006109 17 6 0.000015830 0.000066427 0.000033683 18 6 -0.000028132 -0.000012014 -0.000023338 19 6 -0.000095940 -0.000005701 -0.000078161 20 6 -0.000053195 0.000003129 0.000034407 21 6 -0.000009720 -0.000004093 0.000029494 22 6 -0.000019808 0.000004364 0.000041974 23 6 0.000027560 0.000008695 0.000014445 24 6 0.000034636 -0.000008927 -0.000029230 25 6 0.000076405 -0.000032855 -0.000019924 26 6 -0.000028574 0.000024626 0.000040342 27 6 -0.000005095 0.000012393 -0.000018985 28 6 0.000040414 -0.000018624 0.000010134 29 6 -0.000065570 0.000020636 0.000013535 30 6 0.000016713 0.000007311 -0.000042243 31 6 0.000046725 -0.000045385 0.000040224 32 1 -0.000010701 -0.000005473 -0.000004531 33 1 -0.000002009 0.000006038 0.000018912 34 1 0.000035542 0.000090722 -0.000204213 35 1 -0.000018865 -0.000058427 -0.000007466 36 1 0.000017863 0.000018392 0.000016027 37 1 0.000009236 -0.000006046 0.000001200 38 1 -0.000011020 0.000006811 -0.000003689 39 1 -0.000000526 -0.000000046 -0.000009323 40 1 -0.000009017 0.000011038 0.000005727 41 1 0.000010514 -0.000006089 -0.000013055 42 1 0.000002608 0.000002530 -0.000006722 43 1 0.000002531 0.000000120 0.000008299 44 1 0.000007822 -0.000010686 -0.000006593 45 1 -0.000016050 0.000011777 -0.000018133 46 1 -0.000011524 -0.000007483 -0.000001807 47 1 0.000002779 0.000016215 0.000003087 48 1 -0.000001510 0.000005661 -0.000007356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257312 RMS 0.000050098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225631 RMS 0.000028648 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= -4.91D-06 DEPred=-5.07D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 1.2707D-01 5.6955D-02 Trust test= 9.68D-01 RLast= 1.90D-02 DXMaxT set to 7.56D-02 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00247 0.00311 0.00331 0.00629 0.00804 Eigenvalues --- 0.00931 0.01160 0.01275 0.01555 0.01601 Eigenvalues --- 0.01791 0.01865 0.02052 0.02067 0.02075 Eigenvalues --- 0.02129 0.02138 0.02151 0.02173 0.02174 Eigenvalues --- 0.02175 0.02197 0.02204 0.02210 0.02225 Eigenvalues --- 0.02229 0.02235 0.02245 0.02255 0.02260 Eigenvalues --- 0.02355 0.02479 0.02487 0.02642 0.02971 Eigenvalues --- 0.03379 0.04471 0.04628 0.05019 0.05410 Eigenvalues --- 0.05555 0.05610 0.05850 0.05942 0.06149 Eigenvalues --- 0.06908 0.08212 0.08537 0.09602 0.12725 Eigenvalues --- 0.15689 0.15762 0.15932 0.15985 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16146 0.17056 0.18199 Eigenvalues --- 0.18913 0.19242 0.21188 0.21861 0.22035 Eigenvalues --- 0.22389 0.22885 0.23273 0.23419 0.23657 Eigenvalues --- 0.23947 0.24273 0.24601 0.24942 0.24982 Eigenvalues --- 0.25009 0.25011 0.25122 0.25819 0.26164 Eigenvalues --- 0.27521 0.27769 0.29094 0.29971 0.30380 Eigenvalues --- 0.30774 0.32369 0.33382 0.34396 0.34456 Eigenvalues --- 0.34530 0.34592 0.34672 0.34793 0.35327 Eigenvalues --- 0.35414 0.35434 0.35449 0.35485 0.35491 Eigenvalues --- 0.35669 0.35798 0.35856 0.35942 0.36099 Eigenvalues --- 0.38623 0.39626 0.40922 0.41622 0.42340 Eigenvalues --- 0.42871 0.42967 0.45366 0.45862 0.46519 Eigenvalues --- 0.46624 0.46754 0.46900 0.47332 0.47642 Eigenvalues --- 0.47694 0.48001 0.48861 0.50709 0.52082 Eigenvalues --- 0.52363 0.53934 0.54353 0.56733 0.59359 Eigenvalues --- 0.63036 0.63798 1.25861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.11613767D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28471 -0.06520 0.14213 0.11299 -0.31630 RFO-DIIS coefs: 0.05089 -0.05916 -0.09132 -0.04790 -0.01084 Iteration 1 RMS(Cart)= 0.00302464 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28241 0.00009 -0.00021 0.00042 0.00021 3.28263 R2 3.24019 0.00001 0.00002 0.00001 0.00004 3.24023 R3 2.55948 -0.00000 0.00015 -0.00006 0.00008 2.55956 R4 2.54136 0.00000 -0.00016 0.00004 -0.00013 2.54124 R5 2.65335 -0.00001 -0.00016 0.00004 -0.00013 2.65322 R6 1.84869 -0.00023 -0.00006 -0.00041 -0.00047 1.84822 R7 2.55208 -0.00004 -0.00004 -0.00012 -0.00015 2.55193 R8 2.54288 0.00005 0.00012 0.00012 0.00024 2.54312 R9 2.73309 0.00001 -0.00017 0.00015 -0.00002 2.73307 R10 2.49791 -0.00003 0.00005 -0.00008 -0.00003 2.49788 R11 2.56647 0.00005 -0.00008 0.00017 0.00009 2.56656 R12 2.49906 -0.00008 -0.00007 -0.00016 -0.00023 2.49883 R13 2.46642 -0.00005 0.00006 -0.00008 -0.00002 2.46640 R14 2.60520 0.00003 -0.00011 0.00012 0.00001 2.60521 R15 2.19809 0.00007 -0.00005 0.00010 0.00005 2.19814 R16 2.04460 -0.00001 0.00001 -0.00006 -0.00004 2.04455 R17 2.04290 -0.00001 0.00003 -0.00007 -0.00004 2.04286 R18 2.93710 -0.00002 0.00003 0.00005 0.00008 2.93717 R19 2.06190 -0.00001 0.00004 -0.00010 -0.00006 2.06184 R20 2.06223 -0.00002 0.00009 -0.00015 -0.00006 2.06217 R21 2.95913 0.00001 -0.00001 0.00021 0.00020 2.95933 R22 2.88203 -0.00005 0.00027 -0.00018 0.00010 2.88212 R23 2.89984 -0.00002 0.00004 -0.00009 -0.00005 2.89979 R24 2.84298 -0.00002 -0.00009 0.00003 -0.00005 2.84292 R25 2.06628 -0.00002 0.00005 -0.00014 -0.00009 2.06619 R26 2.06451 -0.00000 0.00001 -0.00001 0.00001 2.06452 R27 2.06545 -0.00001 0.00000 -0.00009 -0.00009 2.06536 R28 2.06489 0.00001 -0.00001 0.00006 0.00005 2.06494 R29 2.59248 -0.00000 0.00006 -0.00002 0.00004 2.59251 R30 2.04205 0.00000 0.00000 0.00002 0.00002 2.04207 R31 2.77673 0.00003 -0.00003 0.00012 0.00010 2.77683 R32 2.70055 -0.00004 0.00007 -0.00024 -0.00017 2.70038 R33 2.65166 0.00003 -0.00003 0.00018 0.00016 2.65182 R34 2.65043 0.00007 -0.00008 0.00034 0.00026 2.65069 R35 2.61767 -0.00001 -0.00004 -0.00006 -0.00010 2.61757 R36 2.05043 -0.00001 0.00002 -0.00005 -0.00003 2.05040 R37 2.65100 0.00004 -0.00001 0.00023 0.00022 2.65123 R38 2.04968 -0.00000 0.00002 0.00000 0.00002 2.04971 R39 2.64918 0.00003 -0.00004 0.00015 0.00011 2.64929 R40 2.61954 -0.00001 -0.00001 -0.00008 -0.00009 2.61945 R41 2.04993 0.00000 0.00002 0.00003 0.00005 2.04998 R42 2.04887 -0.00001 0.00000 -0.00003 -0.00002 2.04884 R43 2.63794 0.00003 -0.00004 0.00009 0.00005 2.63800 R44 2.63972 -0.00007 0.00005 -0.00019 -0.00013 2.63959 R45 2.62040 -0.00001 0.00006 0.00001 0.00007 2.62047 R46 2.04608 0.00001 -0.00003 0.00004 0.00001 2.04610 R47 2.61969 0.00004 -0.00004 0.00016 0.00012 2.61982 R48 2.62946 -0.00003 0.00003 -0.00010 -0.00008 2.62939 R49 2.04875 0.00001 -0.00001 0.00004 0.00003 2.04879 R50 2.61850 0.00002 -0.00007 0.00006 -0.00001 2.61849 R51 2.04929 -0.00001 0.00001 -0.00003 -0.00001 2.04927 A1 1.56447 -0.00002 0.00002 -0.00003 -0.00001 1.56446 A2 1.85544 -0.00000 0.00062 -0.00034 0.00029 1.85573 A3 1.91323 0.00006 -0.00015 0.00039 0.00023 1.91346 A4 2.11227 -0.00009 0.00048 -0.00067 -0.00019 2.11208 A5 2.25730 0.00003 -0.00028 0.00027 -0.00001 2.25729 A6 1.78804 -0.00010 0.00024 -0.00064 -0.00040 1.78764 A7 1.78507 -0.00006 0.00021 -0.00046 -0.00025 1.78483 A8 1.96065 -0.00000 -0.00009 -0.00005 -0.00014 1.96051 A9 2.00994 0.00010 -0.00026 0.00069 0.00043 2.01037 A10 2.12160 -0.00005 0.00011 -0.00039 -0.00029 2.12131 A11 2.15162 -0.00005 0.00015 -0.00029 -0.00014 2.15148 A12 1.92849 -0.00000 -0.00004 0.00002 -0.00001 1.92847 A13 2.14621 -0.00000 0.00005 -0.00007 -0.00002 2.14619 A14 2.20843 0.00000 -0.00001 0.00004 0.00004 2.20847 A15 1.96934 -0.00002 0.00021 -0.00015 0.00007 1.96941 A16 1.89750 0.00000 -0.00027 0.00030 0.00004 1.89753 A17 1.85865 0.00002 0.00032 0.00006 0.00037 1.85902 A18 1.92919 0.00001 -0.00026 0.00015 -0.00011 1.92908 A19 1.91182 -0.00000 -0.00000 -0.00016 -0.00016 1.91165 A20 1.89478 -0.00000 0.00002 -0.00021 -0.00019 1.89459 A21 1.91707 0.00002 0.00007 0.00018 0.00025 1.91732 A22 1.92615 -0.00002 0.00011 -0.00029 -0.00018 1.92598 A23 1.87231 -0.00000 0.00011 -0.00003 0.00009 1.87239 A24 1.90637 0.00000 -0.00013 0.00014 0.00000 1.90637 A25 1.91538 -0.00002 0.00002 -0.00009 -0.00007 1.91531 A26 1.92640 0.00002 -0.00017 0.00008 -0.00009 1.92631 A27 1.94782 -0.00003 0.00013 -0.00053 -0.00040 1.94741 A28 1.92879 -0.00005 0.00014 -0.00064 -0.00050 1.92830 A29 1.88358 0.00005 -0.00024 0.00085 0.00061 1.88420 A30 1.91015 0.00006 -0.00026 0.00052 0.00026 1.91041 A31 1.90203 -0.00002 0.00013 -0.00022 -0.00010 1.90193 A32 1.89025 -0.00000 0.00011 0.00004 0.00015 1.89039 A33 1.92464 0.00002 -0.00014 0.00018 0.00004 1.92469 A34 1.92582 -0.00002 0.00007 -0.00022 -0.00015 1.92567 A35 1.93121 -0.00000 0.00011 -0.00004 0.00007 1.93128 A36 1.89619 -0.00000 -0.00002 0.00002 0.00000 1.89619 A37 1.89607 -0.00000 -0.00010 0.00011 0.00002 1.89608 A38 1.88900 0.00001 0.00008 -0.00006 0.00003 1.88903 A39 1.98190 0.00000 0.00008 -0.00002 0.00006 1.98196 A40 2.14403 -0.00007 0.00044 -0.00036 0.00008 2.14411 A41 2.15692 0.00006 -0.00051 0.00038 -0.00014 2.15679 A42 1.92810 0.00000 -0.00009 0.00000 -0.00008 1.92802 A43 2.10540 0.00001 -0.00006 0.00011 0.00005 2.10546 A44 2.24942 -0.00002 0.00014 -0.00013 0.00001 2.24942 A45 1.98955 0.00001 0.00008 0.00012 0.00019 1.98974 A46 2.08881 0.00000 -0.00012 0.00002 -0.00010 2.08871 A47 2.20473 -0.00002 0.00003 -0.00013 -0.00009 2.20464 A48 2.11496 0.00002 0.00004 0.00001 0.00005 2.11501 A49 2.09372 -0.00002 -0.00003 -0.00012 -0.00015 2.09358 A50 2.07450 0.00000 -0.00001 0.00011 0.00009 2.07459 A51 2.10884 -0.00000 0.00001 -0.00007 -0.00006 2.10878 A52 2.09857 0.00001 -0.00003 0.00014 0.00011 2.09868 A53 2.07562 -0.00000 0.00002 -0.00007 -0.00005 2.07558 A54 2.09038 -0.00001 0.00005 -0.00014 -0.00009 2.09028 A55 2.09913 -0.00001 0.00007 -0.00015 -0.00008 2.09904 A56 2.09364 0.00002 -0.00012 0.00029 0.00018 2.09382 A57 2.09413 -0.00001 0.00003 -0.00012 -0.00009 2.09405 A58 2.09550 -0.00002 0.00009 -0.00020 -0.00011 2.09539 A59 2.09354 0.00003 -0.00012 0.00032 0.00020 2.09374 A60 2.09017 -0.00002 0.00011 -0.00025 -0.00014 2.09003 A61 2.09359 0.00002 -0.00011 0.00027 0.00016 2.09375 A62 2.09942 0.00000 0.00001 -0.00003 -0.00002 2.09940 A63 2.10891 0.00000 -0.00004 0.00003 -0.00001 2.10890 A64 2.08329 -0.00001 -0.00001 -0.00001 -0.00002 2.08327 A65 2.09095 0.00001 0.00005 -0.00002 0.00003 2.09098 A66 2.09985 0.00005 -0.00006 0.00028 0.00022 2.10006 A67 2.14159 -0.00005 0.00008 -0.00022 -0.00014 2.14145 A68 2.04168 -0.00000 -0.00002 -0.00005 -0.00007 2.04161 A69 2.09502 0.00000 0.00003 0.00002 0.00005 2.09508 A70 2.08674 0.00002 -0.00014 0.00012 -0.00002 2.08672 A71 2.10142 -0.00002 0.00011 -0.00014 -0.00003 2.10139 A72 2.06964 -0.00001 0.00008 -0.00005 0.00003 2.06967 A73 2.07629 0.00002 -0.00003 0.00012 0.00009 2.07638 A74 2.13726 -0.00001 -0.00005 -0.00007 -0.00012 2.13714 A75 2.06189 -0.00000 0.00003 0.00005 0.00007 2.06196 A76 2.10168 -0.00000 -0.00008 -0.00002 -0.00010 2.10158 A77 2.11961 0.00000 0.00005 -0.00002 0.00003 2.11964 A78 2.08280 -0.00001 0.00000 -0.00007 -0.00007 2.08273 A79 2.11901 0.00001 0.00004 0.00004 0.00008 2.11909 A80 2.08137 -0.00000 -0.00004 0.00004 -0.00001 2.08137 A81 2.08314 -0.00003 0.00007 -0.00018 -0.00011 2.08303 A82 2.05232 0.00001 -0.00007 0.00005 -0.00002 2.05230 A83 2.14772 0.00002 0.00001 0.00013 0.00013 2.14785 A84 3.14141 0.00000 0.00073 -0.00052 0.00021 3.14162 A85 3.14269 -0.00005 0.00013 -0.00151 -0.00139 3.14130 D1 -0.00005 0.00006 -0.00067 0.00274 0.00207 0.00202 D2 3.11477 0.00005 -0.00022 0.00242 0.00220 3.11697 D3 0.00778 -0.00006 0.00043 -0.00247 -0.00204 0.00574 D4 -3.11133 -0.00003 0.00050 -0.00149 -0.00099 -3.11232 D5 1.27942 0.00001 0.00042 0.00038 0.00080 1.28023 D6 -0.82344 0.00001 0.00047 0.00028 0.00075 -0.82270 D7 -2.92283 0.00000 0.00055 0.00036 0.00091 -2.92193 D8 0.00162 -0.00000 -0.00021 0.00003 -0.00017 0.00145 D9 3.11624 -0.00000 0.00129 -0.00047 0.00082 3.11706 D10 -0.00240 0.00000 0.00043 0.00010 0.00053 -0.00186 D11 -3.13285 0.00001 -0.00038 0.00053 0.00015 -3.13270 D12 -3.11411 0.00001 -0.00125 0.00068 -0.00056 -3.11467 D13 0.03862 0.00001 -0.00206 0.00111 -0.00095 0.03767 D14 -1.55961 0.00001 0.00203 0.00093 0.00296 -1.55665 D15 2.57695 0.00002 0.00241 0.00062 0.00303 2.57998 D16 0.53841 0.00001 0.00236 0.00069 0.00304 0.54145 D17 1.54914 0.00001 0.00386 0.00031 0.00417 1.55332 D18 -0.59749 0.00002 0.00424 0.00000 0.00425 -0.59324 D19 -2.63602 0.00001 0.00419 0.00007 0.00425 -2.63177 D20 -0.00037 0.00000 -0.00008 -0.00016 -0.00024 -0.00062 D21 3.13361 0.00000 0.00016 0.00009 0.00026 3.13387 D22 -0.00100 -0.00000 0.00033 0.00022 0.00055 -0.00045 D23 -3.13484 -0.00000 0.00008 -0.00004 0.00004 -3.13479 D24 0.00199 0.00000 -0.00044 -0.00019 -0.00063 0.00136 D25 3.13196 -0.00001 0.00041 -0.00063 -0.00023 3.13173 D26 -0.00776 -0.00005 0.00072 -0.00221 -0.00149 -0.00925 D27 -3.12235 -0.00003 0.00025 -0.00188 -0.00163 -3.12398 D28 0.01410 0.00000 -0.00038 0.00025 -0.00013 0.01398 D29 -3.14155 0.00001 -0.00065 0.00095 0.00031 -3.14124 D30 0.92658 0.00001 0.00125 -0.00042 0.00083 0.92740 D31 3.04137 -0.00000 0.00134 -0.00057 0.00077 3.04215 D32 -1.12776 0.00001 0.00106 -0.00044 0.00062 -1.12714 D33 3.05545 0.00001 0.00086 -0.00002 0.00084 3.05629 D34 -1.11293 -0.00001 0.00096 -0.00017 0.00078 -1.11215 D35 1.00112 0.00001 0.00067 -0.00004 0.00063 1.00175 D36 -1.14066 0.00000 0.00072 -0.00029 0.00043 -1.14023 D37 0.97414 -0.00001 0.00081 -0.00044 0.00037 0.97452 D38 3.08820 0.00000 0.00053 -0.00031 0.00022 3.08841 D39 -1.05921 -0.00001 0.00038 0.00040 0.00078 -1.05843 D40 1.07064 0.00001 0.00023 0.00026 0.00049 1.07113 D41 3.13458 0.00001 0.00030 0.00045 0.00075 3.13533 D42 3.11471 -0.00002 0.00031 0.00027 0.00058 3.11528 D43 -1.03862 -0.00000 0.00016 0.00012 0.00028 -1.03834 D44 1.02531 -0.00000 0.00024 0.00031 0.00054 1.02586 D45 1.00737 -0.00001 0.00048 0.00024 0.00072 1.00809 D46 3.13722 0.00001 0.00033 0.00010 0.00043 3.13765 D47 -1.08203 0.00001 0.00041 0.00029 0.00069 -1.08134 D48 -0.01104 -0.00001 -0.00070 0.00050 -0.00020 -0.01123 D49 -3.13916 -0.00001 -0.00094 -0.00000 -0.00094 -3.14010 D50 2.07097 0.00001 -0.00054 0.00065 0.00012 2.07109 D51 -1.05715 0.00001 -0.00078 0.00015 -0.00063 -1.05778 D52 -2.11027 0.00001 -0.00080 0.00082 0.00002 -2.11025 D53 1.04479 0.00001 -0.00104 0.00032 -0.00073 1.04407 D54 1.00739 -0.00002 -0.00044 0.00081 0.00037 1.00776 D55 3.10226 -0.00002 -0.00051 0.00081 0.00030 3.10256 D56 -1.09079 -0.00003 -0.00030 0.00057 0.00028 -1.09052 D57 -1.13317 0.00003 -0.00052 0.00161 0.00109 -1.13208 D58 0.96170 0.00003 -0.00060 0.00162 0.00102 0.96272 D59 3.05183 0.00002 -0.00038 0.00138 0.00100 3.05283 D60 3.08587 0.00001 -0.00058 0.00139 0.00082 3.08669 D61 -1.10244 0.00001 -0.00065 0.00140 0.00075 -1.10170 D62 0.98768 -0.00000 -0.00043 0.00116 0.00073 0.98841 D63 2.37091 0.00001 -0.00300 -0.00026 -0.00325 2.36765 D64 -0.80015 -0.00000 -0.00249 -0.00062 -0.00311 -0.80325 D65 -1.76042 -0.00002 -0.00292 -0.00100 -0.00392 -1.76434 D66 1.35171 -0.00004 -0.00241 -0.00136 -0.00377 1.34794 D67 0.31105 -0.00002 -0.00285 -0.00095 -0.00380 0.30725 D68 -2.86001 -0.00003 -0.00235 -0.00131 -0.00365 -2.86366 D69 -0.01386 0.00004 -0.00013 0.00181 0.00167 -0.01218 D70 -3.14029 0.00003 0.00016 0.00105 0.00121 -3.13909 D71 3.10288 0.00001 -0.00021 0.00073 0.00051 3.10340 D72 -0.02355 0.00000 0.00008 -0.00003 0.00005 -0.02351 D73 2.86265 0.00001 0.00083 0.00048 0.00131 2.86396 D74 -0.27999 0.00001 0.00065 0.00072 0.00138 -0.27862 D75 -0.29489 0.00002 0.00053 0.00127 0.00180 -0.29308 D76 2.84566 0.00002 0.00035 0.00152 0.00187 2.84753 D77 3.13051 -0.00000 -0.00019 0.00007 -0.00012 3.13039 D78 -0.02999 0.00000 -0.00017 0.00021 0.00004 -0.02995 D79 -0.01004 -0.00000 -0.00001 -0.00018 -0.00019 -0.01023 D80 3.11264 -0.00000 0.00001 -0.00003 -0.00002 3.11262 D81 -3.13371 0.00000 0.00018 -0.00010 0.00008 -3.13363 D82 -0.00106 0.00000 0.00019 0.00000 0.00019 -0.00087 D83 0.00685 0.00000 0.00000 0.00014 0.00015 0.00700 D84 3.13951 0.00001 0.00001 0.00024 0.00025 3.13977 D85 0.00641 0.00000 -0.00001 0.00007 0.00007 0.00648 D86 3.13842 0.00000 0.00004 0.00010 0.00014 3.13856 D87 -3.11652 -0.00000 -0.00003 -0.00007 -0.00010 -3.11662 D88 0.01549 -0.00000 0.00003 -0.00005 -0.00002 0.01547 D89 3.13851 0.00000 0.00010 0.00008 0.00018 3.13869 D90 0.00051 0.00000 0.00003 0.00007 0.00010 0.00061 D91 0.00648 0.00000 0.00005 0.00006 0.00011 0.00658 D92 -3.13152 0.00000 -0.00002 0.00005 0.00003 -3.13150 D93 3.14154 -0.00000 -0.00011 -0.00011 -0.00022 3.14132 D94 0.00376 -0.00000 -0.00011 -0.00005 -0.00016 0.00360 D95 -0.00365 -0.00000 -0.00004 -0.00010 -0.00014 -0.00379 D96 -3.14143 -0.00000 -0.00004 -0.00004 -0.00008 -3.14151 D97 -0.00010 0.00000 0.00002 -0.00001 0.00002 -0.00008 D98 -3.13272 -0.00000 0.00002 -0.00011 -0.00009 -3.13281 D99 3.13767 -0.00000 0.00002 -0.00006 -0.00005 3.13762 D100 0.00505 -0.00000 0.00001 -0.00016 -0.00015 0.00490 D101 -3.12853 -0.00000 -0.00020 -0.00027 -0.00048 -3.12901 D102 0.01354 -0.00000 -0.00036 -0.00004 -0.00040 0.01314 D103 0.00034 -0.00000 0.00002 0.00020 0.00022 0.00057 D104 -3.14077 0.00000 -0.00014 0.00044 0.00030 -3.14047 D105 -0.01045 0.00001 0.00015 0.00056 0.00071 -0.00974 D106 3.12894 0.00000 0.00019 0.00023 0.00042 3.12936 D107 -3.13900 0.00000 -0.00009 0.00007 -0.00001 -3.13901 D108 0.00040 0.00000 -0.00004 -0.00026 -0.00030 0.00010 D109 3.14075 0.00000 0.00002 -0.00003 -0.00001 3.14074 D110 -0.00079 -0.00000 0.00004 -0.00010 -0.00007 -0.00085 D111 -0.00132 -0.00000 0.00018 -0.00026 -0.00009 -0.00141 D112 3.14032 -0.00000 0.00020 -0.00034 -0.00014 3.14018 D113 -3.14107 0.00000 -0.00006 -0.00004 -0.00009 -3.14116 D114 0.00062 -0.00000 0.00001 -0.00006 -0.00006 0.00056 D115 0.00047 0.00000 -0.00008 0.00004 -0.00004 0.00044 D116 -3.14102 0.00000 -0.00001 0.00001 -0.00000 -3.14102 D117 0.00027 -0.00000 0.00005 -0.00008 -0.00003 0.00024 D118 -3.14065 -0.00000 0.00010 -0.00010 -0.00000 -3.14065 D119 -3.14143 -0.00000 -0.00001 -0.00006 -0.00007 -3.14149 D120 0.00085 -0.00000 0.00003 -0.00007 -0.00004 0.00081 D121 3.13872 -0.00000 0.00005 -0.00012 -0.00008 3.13864 D122 -0.00071 0.00000 0.00001 0.00020 0.00021 -0.00050 D123 -0.00354 -0.00000 0.00001 -0.00011 -0.00010 -0.00364 D124 3.14022 0.00000 -0.00004 0.00021 0.00018 3.14040 Item Value Threshold Converged? Maximum Force 0.000226 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.018476 0.000006 NO RMS Displacement 0.003025 0.000004 NO Predicted change in Energy=-1.043043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968322 7.971184 6.696007 2 9 0 -1.994298 10.817369 2.790573 3 9 0 2.390143 9.347166 -0.042192 4 8 0 1.082465 8.426623 4.479373 5 7 0 1.112556 11.210853 5.093192 6 7 0 2.124458 10.936303 5.944262 7 7 0 2.686703 12.644325 4.570828 8 7 0 -0.489882 7.380758 6.491205 9 7 0 3.769781 4.209837 11.973333 10 6 0 3.040962 11.820932 5.591185 11 6 0 1.465108 12.226991 4.284337 12 6 0 -0.109608 10.437823 5.114547 13 6 0 -0.054054 9.195543 4.182099 14 6 0 -1.353936 8.344634 4.378672 15 6 0 -1.372373 7.120464 3.453599 16 6 0 -1.476923 7.894017 5.808732 17 6 0 -2.185414 7.271490 8.051560 18 6 0 -0.864790 7.028689 7.770300 19 6 0 2.983651 4.689538 11.262744 20 6 0 0.123888 6.434464 8.680602 21 6 0 -0.109101 6.367553 10.062787 22 6 0 0.822238 5.793897 10.912604 23 6 0 2.018075 5.279140 10.389806 24 6 0 2.266500 5.347508 9.011742 25 6 0 1.325305 5.920490 8.170753 26 6 0 0.070923 9.646273 2.730439 27 6 0 1.187326 9.285457 1.974011 28 6 0 1.302022 9.711026 0.659229 29 6 0 0.338259 10.495399 0.044511 30 6 0 -0.780284 10.862312 0.786308 31 6 0 -0.892873 10.436825 2.100197 32 1 0 3.997352 11.876461 6.093985 33 1 0 0.809899 12.627908 3.523675 34 1 0 0.897465 7.979867 5.329511 35 1 0 -2.211817 8.980560 4.143892 36 1 0 -2.735909 7.060862 8.957276 37 1 0 -1.018707 6.782426 10.484417 38 1 0 0.634099 5.749501 11.979897 39 1 0 3.191109 4.949418 8.607486 40 1 0 1.512903 5.966457 7.103896 41 1 0 1.959824 8.672313 2.420827 42 1 0 0.461406 10.809156 -0.985935 43 1 0 -1.566767 11.473923 0.358098 44 1 0 -0.940261 11.088234 4.836282 45 1 0 -0.253368 10.113271 6.146455 46 1 0 -0.492679 6.497719 3.632134 47 1 0 -2.267774 6.520646 3.635244 48 1 0 -1.374636 7.429408 2.405466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929697 0.000000 3 F 8.718361 5.423041 0.000000 4 O 4.640018 4.246667 4.796038 0.000000 5 N 5.451425 3.887085 5.610502 2.851248 0.000000 6 N 5.940830 5.188839 6.199483 3.087093 1.350423 7 N 7.637666 5.330932 5.677954 4.513419 2.192178 8 N 2.556014 5.269558 7.405849 2.759271 4.380853 9 N 9.348793 12.696739 13.140335 9.009017 10.169140 10 C 7.221682 5.848454 6.186924 4.073472 2.083013 11 C 6.601769 4.023164 5.279009 3.824559 1.345763 12 C 4.093601 3.016117 5.833545 2.422686 1.446277 13 C 4.038781 2.886383 4.882799 1.404025 2.500509 14 C 2.848815 3.007747 5.879391 2.439859 3.848290 15 C 3.712680 3.807033 5.597793 2.963865 5.059093 16 C 1.737091 4.233550 7.162343 2.932802 4.268348 17 C 1.714654 6.347265 9.526436 4.977337 5.928501 18 C 2.543079 6.358267 8.775247 4.071390 5.344838 19 C 8.188423 11.580500 12.241215 7.974612 9.170164 20 C 3.982698 7.641270 9.471372 4.747408 6.054821 21 C 4.699147 8.731547 10.827508 6.069111 7.046053 22 C 6.073599 9.956682 11.622891 6.955963 7.955705 23 C 6.764274 10.223475 11.203297 6.761304 8.003705 24 C 6.296798 9.315402 9.898802 5.605823 7.146008 25 C 4.981511 7.996594 8.962615 4.468328 6.124098 26 C 5.269598 2.374914 3.627083 2.359986 3.019191 27 C 6.426038 3.624397 2.348543 2.650553 3.666337 28 C 7.596419 4.078277 1.344766 4.036260 4.684592 29 C 7.845225 3.617367 2.352910 4.949917 5.157576 30 C 6.933302 2.343699 3.610220 4.800119 4.717370 31 C 5.613230 1.354462 4.068831 3.688272 3.684954 32 H 8.008386 6.923444 6.828845 4.796345 3.125167 33 H 6.784079 3.417456 5.096651 4.317227 2.136126 34 H 4.100207 4.781204 5.740452 0.978034 3.246749 35 H 2.846828 2.291867 6.231833 3.357333 4.114224 36 H 2.448681 7.258757 10.606320 6.041266 6.853047 37 H 4.423369 8.742298 11.358153 6.571062 7.295104 38 H 6.769993 10.818292 12.671130 7.976583 8.802385 39 H 7.122037 9.754884 9.736461 5.794709 7.475039 40 H 4.926122 7.378113 7.953950 3.622956 5.630887 41 H 6.561660 4.513652 2.589800 2.251163 3.782008 42 H 8.878590 4.504727 2.597709 5.994312 6.127083 43 H 7.375814 2.555539 4.510040 5.769694 5.446934 44 H 4.157838 2.317172 6.158118 3.361990 2.072461 45 H 3.501645 3.845587 6.773067 2.721836 2.044456 46 H 4.205619 4.649996 5.470895 2.630506 5.188940 47 H 3.458772 4.387492 6.573351 3.945808 5.962406 48 H 4.608915 3.465626 4.882867 3.366433 5.263964 6 7 8 9 10 6 N 0.000000 7 N 2.262693 0.000000 8 N 4.447001 6.440782 0.000000 9 N 9.181619 11.274340 7.632379 0.000000 10 C 1.321822 1.358163 5.743870 9.959506 0.000000 11 C 2.203627 1.322323 5.672586 11.344909 2.087116 12 C 2.434740 3.603281 3.374232 10.043925 3.473654 13 C 3.298693 4.422324 2.969068 10.009112 4.296198 14 C 4.611620 5.903476 2.477588 10.051264 5.733234 15 C 5.743854 6.945310 3.173893 10.368190 6.792732 16 C 4.716335 6.436894 1.305164 8.894009 5.989931 17 C 6.037098 8.044897 2.306832 7.760050 7.352950 18 C 5.247805 7.374624 1.378619 6.862264 6.555077 19 C 8.249032 10.399450 6.486577 1.163207 9.111896 20 C 5.635280 7.875318 2.462853 5.392920 6.860601 21 C 6.544043 8.796362 3.731993 4.832355 7.723824 22 C 7.268048 9.519596 4.877351 3.510328 8.340586 23 C 7.195670 9.410288 5.089768 2.592189 8.177292 24 C 6.376851 8.552299 4.252629 3.510723 7.362419 25 C 5.545654 7.747439 2.871963 4.833365 6.664297 26 C 4.026145 4.383794 4.426107 11.343169 4.661989 27 C 4.400727 4.502619 5.181307 11.507278 4.790464 28 C 5.487192 5.081553 6.530927 12.820370 5.639132 29 C 6.179965 5.533589 7.207404 13.913319 6.310883 30 C 5.920092 5.433061 6.689649 13.787968 6.213511 31 C 4.912291 4.877544 5.364970 12.569588 5.438549 32 H 2.100964 2.151145 6.364307 9.664143 1.081930 33 H 3.232466 2.149230 6.166705 12.289083 3.146976 34 H 3.259439 5.053131 1.906095 8.161109 4.406454 35 H 5.086211 6.131961 3.321792 10.947121 6.144434 36 H 6.907999 8.934243 3.350891 7.716797 8.207379 37 H 6.909933 9.113860 4.072271 5.636018 8.112408 38 H 8.096479 10.326959 5.835244 3.493295 9.136241 39 H 6.638772 8.704058 4.892827 3.494391 7.505885 40 H 5.139855 7.237966 2.527209 5.647180 6.236836 41 H 4.191343 4.574684 4.923125 10.697664 4.597155 42 H 7.128081 6.260783 8.280488 14.914389 7.136968 43 H 6.717098 6.099912 7.451757 14.702360 6.981174 44 H 3.262392 3.955597 4.084971 10.974258 4.117871 45 H 2.524345 4.187225 2.764311 9.218936 3.751939 46 H 5.647687 6.983579 2.992333 9.642540 6.682896 47 H 6.642385 7.932313 3.472349 10.550622 7.752510 48 H 6.088107 6.955474 4.180720 11.330258 6.995126 11 12 13 14 15 11 C 0.000000 12 C 2.523906 0.000000 13 C 3.392342 1.554286 0.000000 14 C 4.798813 2.543876 1.566008 0.000000 15 C 5.900682 3.918953 2.564104 1.534501 0.000000 16 C 5.454722 2.970251 2.522788 1.504411 2.481122 17 C 7.216320 4.791731 4.818444 3.915750 4.671733 18 C 6.678526 4.386971 4.269395 3.670710 4.347409 19 C 10.383513 8.967238 8.925653 8.919912 9.266450 20 C 7.394551 5.366391 5.281264 4.933489 5.480050 21 C 8.378641 6.407197 6.525569 6.145537 6.770827 22 C 9.259152 7.486778 7.592021 7.343994 7.887512 23 C 9.265806 7.679023 7.626766 7.543304 7.937038 24 C 8.385576 6.837055 6.596802 6.599671 6.875880 25 C 7.409165 5.639651 5.342094 5.237813 5.564975 26 C 3.319406 2.518554 1.525154 2.537944 2.997629 27 C 3.750652 3.587889 2.534711 3.622920 3.664483 28 C 4.415663 4.729777 3.809892 4.770262 4.655309 29 C 4.716388 5.090105 4.354672 5.125843 5.092969 30 C 4.374967 4.400415 3.851873 4.424122 4.633189 31 C 3.679026 3.114452 2.564900 3.127506 3.613844 32 H 3.132085 4.460505 5.220778 6.637197 7.643631 33 H 1.081037 2.858818 3.600148 4.874386 5.924455 34 H 4.410518 2.664949 1.923490 2.471024 3.067537 35 H 4.907017 2.735885 2.168783 1.093382 2.154328 36 H 8.134728 5.750468 5.878054 4.951922 5.670382 37 H 8.617054 6.559260 6.817103 6.311338 7.047819 38 H 10.093072 8.346646 8.553036 8.274396 8.865846 39 H 8.638968 7.295063 6.938639 7.075860 7.218127 40 H 6.866329 5.155886 4.628093 4.615337 4.793872 41 H 4.043903 3.828277 2.726088 3.862841 3.818166 42 H 5.549184 6.138390 5.438568 6.176435 6.056291 43 H 5.017442 5.081399 4.701308 5.099290 5.345327 44 H 2.717942 1.091077 2.189885 2.812095 4.223948 45 H 3.299767 1.091254 2.177302 2.732102 4.178581 46 H 6.089570 4.227140 2.788030 2.170295 1.092496 47 H 6.849679 4.710657 3.514922 2.171340 1.092940 48 H 5.883120 4.241459 2.831888 2.175226 1.092719 16 17 18 19 20 16 C 0.000000 17 C 2.433059 0.000000 18 C 2.229629 1.371900 0.000000 19 C 7.740262 6.610402 5.699061 0.000000 20 C 3.597294 2.535584 1.469434 4.229713 0.000000 21 C 4.722077 3.028731 2.502731 3.717626 1.403281 22 C 5.978808 4.406226 3.774235 2.452328 2.424841 23 C 6.327624 5.206359 4.270087 1.428982 2.800731 24 C 5.545917 4.944006 3.764641 2.452395 2.425265 25 C 4.162503 3.763583 2.486963 3.718301 1.402682 26 C 3.865503 6.248599 5.755649 10.288510 6.761875 27 C 4.872310 7.236576 6.549896 10.518071 7.364605 28 C 6.127107 8.529953 7.902995 11.852331 8.744500 29 C 6.579386 8.993073 8.552966 12.905615 9.545638 30 C 5.875442 8.225101 7.967430 12.728946 9.096331 31 C 4.534338 6.863580 6.615606 11.489605 7.768811 32 H 6.775612 7.953896 7.067627 8.910417 7.163075 33 H 5.732431 7.626589 7.224241 11.297616 8.088465 34 H 2.423787 4.173188 3.157171 7.098006 3.770477 35 H 2.119513 4.265148 4.333026 9.802235 5.702618 36 H 3.491779 1.080615 2.216085 6.606945 2.940639 37 H 4.827797 2.742113 2.729609 4.583104 2.163412 38 H 6.865759 5.069314 4.647978 2.675485 3.408056 39 H 6.188231 5.882863 4.634066 2.675999 3.408599 40 H 3.785762 4.034691 2.688095 4.592346 2.152764 41 H 4.888239 7.130951 6.268716 9.751421 6.896623 42 H 7.643472 10.059675 9.629246 13.922700 10.615733 43 H 6.521749 8.788204 8.671425 13.625178 9.875147 44 H 3.381817 5.143535 5.009397 9.881286 6.129338 45 H 2.556605 3.929115 3.539117 8.128443 4.483062 46 H 2.766941 4.795352 4.188652 8.577913 5.086372 47 H 2.689915 4.480446 4.396039 9.439765 5.584183 48 H 3.436356 5.706196 5.403884 10.244654 6.527849 21 22 23 24 25 21 C 0.000000 22 C 1.385158 0.000000 23 C 2.411734 1.402968 0.000000 24 C 2.790818 2.428668 1.401944 0.000000 25 C 2.416025 2.790492 2.411525 1.386152 0.000000 26 C 8.034036 9.074861 9.029349 7.921787 6.712075 27 C 8.696159 9.603266 9.357687 8.136444 7.052776 28 C 10.079532 10.986618 10.716271 9.472855 8.413780 29 C 10.844588 11.851321 11.707103 10.518086 9.377626 30 C 10.329879 11.436729 11.455557 10.361164 9.131546 31 C 8.976420 10.107270 10.187882 9.146160 7.884748 32 H 7.934886 8.384392 8.117652 7.357743 6.850284 33 H 9.099263 10.064797 10.129553 9.232811 8.176212 34 H 5.100650 5.996253 5.844337 4.728889 3.535072 35 H 6.803127 8.073151 8.402614 7.546546 6.171780 36 H 2.933079 4.253107 5.275134 5.287971 4.290982 37 H 1.085022 2.132982 3.389817 3.875608 3.404462 38 H 2.147009 1.084658 2.159866 3.411198 3.875124 39 H 3.875615 3.411489 2.159024 1.084804 2.148241 40 H 3.398060 3.874668 3.394821 2.142635 1.084201 41 H 8.245721 9.038233 8.661503 7.388406 6.405997 42 H 11.921727 12.917362 12.744088 11.534362 10.415868 43 H 11.062585 12.221605 12.323213 11.274415 10.012106 44 H 7.091686 8.249733 8.563816 7.789333 6.554164 45 H 5.421150 6.521510 6.821605 6.105088 4.916238 46 H 6.443397 7.431662 7.311288 6.154367 4.923141 47 H 6.782080 7.939540 8.095303 7.130401 5.817322 48 H 7.833497 8.937144 8.937775 7.825284 6.542557 26 27 28 29 30 26 C 0.000000 27 C 1.395968 0.000000 28 C 2.410333 1.386693 0.000000 29 C 2.829610 2.430606 1.386347 0.000000 30 C 2.446007 2.787221 2.382773 1.391412 0.000000 31 C 1.396811 2.380924 2.724103 2.396865 1.385648 32 H 5.630633 5.619941 6.441311 7.203640 7.212887 33 H 3.172610 3.703497 4.117697 4.107873 3.624802 34 H 3.196132 3.612197 4.997210 5.879783 5.635958 35 H 2.766212 4.044196 5.002352 5.059897 4.106537 36 H 7.303160 8.313036 9.601345 10.034138 9.221724 37 H 8.337451 9.141047 10.511745 11.163295 10.524050 38 H 10.052586 10.626702 12.012382 12.847744 12.386999 39 H 8.144673 8.174312 9.456022 10.593451 10.578521 40 H 5.894699 6.118617 7.456540 8.469121 8.315047 41 H 2.147652 1.082749 2.148222 3.405877 3.869876 42 H 3.913593 3.407330 2.149207 1.084171 2.164594 43 H 3.413258 3.871122 3.380596 2.164479 1.084429 44 H 2.745236 3.996151 4.936831 4.994711 4.059424 45 H 3.463007 4.491120 5.717577 6.142456 5.437819 46 H 3.323266 3.652844 4.731222 5.435343 5.218344 47 H 4.007208 4.726689 5.637254 5.956798 5.401771 48 H 2.666409 3.192917 3.926782 4.231834 3.841842 31 32 33 34 35 31 C 0.000000 32 H 6.475893 0.000000 33 H 3.118744 4.163055 0.000000 34 H 4.435135 5.037576 4.987284 0.000000 35 H 2.834963 7.123404 4.776880 3.474869 0.000000 36 H 7.862152 8.759294 8.549197 5.215999 5.208509 37 H 9.146891 8.389633 9.271752 5.628377 6.815978 38 H 11.041337 9.137564 10.901885 7.019368 8.941027 39 H 9.441152 7.412938 9.511809 5.018918 8.084886 40 H 7.128040 6.490035 7.595204 2.753366 5.632049 41 H 3.369598 5.283008 4.264427 3.173095 4.523999 42 H 3.390710 7.985444 4.875027 6.933966 6.066714 43 H 2.136495 8.001365 4.123238 6.557119 4.578776 44 H 2.812959 5.155884 2.675181 3.644511 2.557059 45 H 4.109241 4.602197 3.785884 2.557973 3.021393 46 H 4.245415 7.426436 6.267990 2.647707 3.062978 47 H 4.425289 8.601277 6.839822 3.875384 2.512575 48 H 3.061020 7.889214 5.748650 3.743726 2.475696 36 37 38 39 40 36 H 0.000000 37 H 2.314837 0.000000 38 H 4.713052 2.456657 0.000000 39 H 6.301594 4.960376 4.307155 0.000000 40 H 4.762892 4.301485 4.959311 2.472150 0.000000 41 H 8.208035 8.801409 10.083462 7.324668 5.427018 42 H 11.096845 12.246398 13.919150 11.568126 9.486977 43 H 9.735905 11.173757 13.140739 11.543784 9.237008 44 H 6.035451 7.102645 9.056043 8.305134 6.114955 45 H 4.835382 5.522516 7.338878 6.677310 4.607870 46 H 5.805716 6.878338 8.456631 6.381352 4.044468 47 H 5.369823 6.967055 8.868414 7.549261 5.160638 48 H 6.701873 8.112627 9.926069 8.090824 5.705554 41 42 43 44 45 41 H 0.000000 42 H 4.291548 0.000000 43 H 4.953859 2.522266 0.000000 44 H 4.481249 5.995062 4.538215 0.000000 45 H 4.566715 7.201816 6.089455 1.771702 0.000000 46 H 3.494409 6.389471 6.052734 4.766879 4.410362 47 H 4.896638 6.869865 5.980473 4.905879 4.823999 48 H 3.558605 5.127899 4.537260 4.414131 4.738708 46 47 48 46 H 0.000000 47 H 1.775245 0.000000 48 H 1.774996 1.770847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292572 0.0722683 0.0655612 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2743627134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.001697 0.000940 -0.001084 Rot= 1.000000 -0.000032 -0.000007 0.000047 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= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1333 710. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2297 2095. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986198 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 -0.000031885 0.000102114 0.000031687 2 9 0.000017654 0.000004986 -0.000011693 3 9 0.000036817 -0.000012095 -0.000019606 4 8 0.000007688 0.000007463 -0.000001362 5 7 -0.000121220 0.000088225 -0.000052680 6 7 0.000033003 0.000081888 -0.000023454 7 7 0.000006060 0.000040321 0.000085514 8 7 -0.000095219 0.000037607 -0.000000576 9 7 -0.000008936 -0.000028074 0.000008781 10 6 0.000117765 -0.000072198 0.000017627 11 6 -0.000034595 -0.000124307 -0.000027476 12 6 0.000003614 -0.000091514 -0.000016107 13 6 -0.000028785 0.000093602 -0.000047928 14 6 -0.000062832 -0.000042427 0.000006405 15 6 0.000048718 0.000010133 -0.000005504 16 6 0.000139059 -0.000068884 -0.000045249 17 6 -0.000005908 -0.000064844 -0.000059100 18 6 0.000030968 0.000012304 0.000064161 19 6 0.000039265 0.000036500 -0.000003666 20 6 0.000000066 0.000007386 0.000020917 21 6 0.000003535 -0.000004848 -0.000069219 22 6 0.000064912 -0.000033371 -0.000009767 23 6 -0.000050478 -0.000004113 0.000016891 24 6 0.000007153 -0.000017661 0.000035555 25 6 -0.000040212 0.000025028 0.000014852 26 6 -0.000013561 -0.000039788 0.000035074 27 6 0.000005941 0.000014642 -0.000012317 28 6 -0.000046765 0.000012228 0.000071774 29 6 -0.000002343 -0.000008921 -0.000017444 30 6 0.000011836 0.000000109 -0.000025946 31 6 0.000003946 0.000019477 0.000067112 32 1 0.000014499 0.000010023 0.000001475 33 1 -0.000022324 0.000002106 0.000004229 34 1 -0.000000143 -0.000001309 -0.000022674 35 1 0.000000772 -0.000013834 0.000002941 36 1 0.000013623 -0.000003636 -0.000003539 37 1 -0.000001459 -0.000001691 -0.000005049 38 1 0.000010978 -0.000003594 -0.000011337 39 1 -0.000014119 0.000003000 0.000014619 40 1 -0.000017040 0.000010520 -0.000002521 41 1 0.000011483 -0.000005170 -0.000012226 42 1 -0.000002286 0.000002649 0.000002901 43 1 0.000001667 0.000001326 0.000002946 44 1 0.000004829 0.000012369 -0.000023238 45 1 0.000006974 0.000014713 0.000018553 46 1 -0.000017962 -0.000002435 -0.000008973 47 1 -0.000021521 -0.000010678 0.000000828 48 1 -0.000003231 0.000004678 0.000013808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139059 RMS 0.000038816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095867 RMS 0.000022535 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= -7.44D-07 DEPred=-1.04D-06 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 1.2707D-01 4.4379D-02 Trust test= 7.13D-01 RLast= 1.48D-02 DXMaxT set to 7.56D-02 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00202 0.00305 0.00326 0.00611 0.00806 Eigenvalues --- 0.00930 0.01151 0.01269 0.01579 0.01617 Eigenvalues --- 0.01792 0.01868 0.02048 0.02067 0.02074 Eigenvalues --- 0.02130 0.02137 0.02149 0.02173 0.02174 Eigenvalues --- 0.02176 0.02202 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02244 0.02252 0.02260 0.02265 Eigenvalues --- 0.02382 0.02473 0.02492 0.02749 0.03161 Eigenvalues --- 0.04098 0.04467 0.04621 0.05108 0.05416 Eigenvalues --- 0.05555 0.05614 0.05878 0.05959 0.06289 Eigenvalues --- 0.06868 0.08219 0.08529 0.09626 0.12743 Eigenvalues --- 0.15643 0.15755 0.15830 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16006 0.16026 0.16202 0.16939 0.18067 Eigenvalues --- 0.18909 0.19258 0.21124 0.21978 0.22034 Eigenvalues --- 0.22398 0.22885 0.23031 0.23453 0.23636 Eigenvalues --- 0.23946 0.24596 0.24863 0.24897 0.24983 Eigenvalues --- 0.25014 0.25101 0.25223 0.25821 0.26373 Eigenvalues --- 0.27599 0.27809 0.29151 0.29748 0.30535 Eigenvalues --- 0.31437 0.32757 0.33484 0.34401 0.34463 Eigenvalues --- 0.34533 0.34597 0.34745 0.34789 0.35327 Eigenvalues --- 0.35414 0.35447 0.35484 0.35489 0.35509 Eigenvalues --- 0.35674 0.35794 0.35867 0.35988 0.36167 Eigenvalues --- 0.38678 0.39792 0.40959 0.41619 0.42345 Eigenvalues --- 0.42921 0.43024 0.45358 0.46190 0.46581 Eigenvalues --- 0.46746 0.46797 0.47060 0.47342 0.47563 Eigenvalues --- 0.47722 0.48005 0.50241 0.50482 0.52019 Eigenvalues --- 0.52718 0.53635 0.54201 0.56512 0.59851 Eigenvalues --- 0.62999 0.65433 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.15668726D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91104 0.54728 -0.14573 -0.69227 0.24496 RFO-DIIS coefs: 0.48170 -0.07501 -0.17385 -0.07983 -0.01829 Iteration 1 RMS(Cart)= 0.00329970 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28263 0.00004 -0.00004 0.00018 0.00014 3.28276 R2 3.24023 0.00001 0.00005 0.00001 0.00006 3.24028 R3 2.55956 -0.00002 0.00012 -0.00011 0.00001 2.55957 R4 2.54124 0.00004 -0.00010 0.00015 0.00004 2.54128 R5 2.65322 -0.00000 -0.00031 0.00029 -0.00002 2.65320 R6 1.84822 -0.00002 -0.00024 0.00002 -0.00022 1.84800 R7 2.55193 0.00008 0.00008 -0.00003 0.00005 2.55198 R8 2.54312 -0.00008 0.00003 -0.00007 -0.00004 2.54308 R9 2.73307 0.00000 -0.00015 0.00014 -0.00000 2.73306 R10 2.49788 -0.00001 0.00005 -0.00006 -0.00001 2.49787 R11 2.56656 0.00000 -0.00010 0.00012 0.00001 2.56657 R12 2.49883 0.00010 0.00003 0.00002 0.00004 2.49887 R13 2.46640 -0.00004 -0.00003 -0.00005 -0.00009 2.46632 R14 2.60521 0.00002 -0.00002 0.00005 0.00002 2.60524 R15 2.19814 0.00001 -0.00007 0.00008 0.00001 2.19815 R16 2.04455 0.00001 0.00004 -0.00002 0.00001 2.04456 R17 2.04286 0.00001 0.00004 -0.00002 0.00002 2.04288 R18 2.93717 -0.00004 -0.00009 -0.00006 -0.00015 2.93702 R19 2.06184 0.00001 0.00008 -0.00007 0.00002 2.06185 R20 2.06217 0.00001 0.00010 -0.00006 0.00003 2.06220 R21 2.95933 0.00003 -0.00021 0.00023 0.00002 2.95935 R22 2.88212 -0.00008 0.00009 -0.00028 -0.00019 2.88193 R23 2.89979 0.00000 -0.00002 0.00001 -0.00001 2.89977 R24 2.84292 -0.00000 0.00004 -0.00012 -0.00008 2.84285 R25 2.06619 -0.00001 0.00007 -0.00008 -0.00000 2.06619 R26 2.06452 -0.00001 0.00001 -0.00003 -0.00003 2.06449 R27 2.06536 0.00002 0.00002 0.00002 0.00004 2.06540 R28 2.06494 -0.00001 0.00001 -0.00003 -0.00002 2.06492 R29 2.59251 -0.00002 0.00001 -0.00002 -0.00001 2.59251 R30 2.04207 -0.00001 0.00001 -0.00003 -0.00002 2.04205 R31 2.77683 0.00001 -0.00005 0.00010 0.00004 2.77687 R32 2.70038 0.00002 0.00012 -0.00009 0.00002 2.70041 R33 2.65182 -0.00005 -0.00007 0.00001 -0.00006 2.65175 R34 2.65069 -0.00005 -0.00010 0.00005 -0.00004 2.65064 R35 2.61757 0.00005 -0.00004 0.00009 0.00005 2.61762 R36 2.05040 -0.00000 0.00004 -0.00004 -0.00001 2.05039 R37 2.65123 -0.00006 -0.00005 -0.00003 -0.00008 2.65115 R38 2.04971 -0.00001 0.00003 -0.00004 -0.00002 2.04969 R39 2.64929 -0.00003 -0.00005 0.00002 -0.00003 2.64926 R40 2.61945 0.00004 -0.00002 0.00006 0.00004 2.61949 R41 2.04998 -0.00002 0.00002 -0.00005 -0.00003 2.04995 R42 2.04884 -0.00000 0.00002 -0.00002 -0.00001 2.04884 R43 2.63800 0.00000 -0.00004 0.00005 0.00001 2.63801 R44 2.63959 -0.00002 0.00004 -0.00012 -0.00008 2.63951 R45 2.62047 -0.00004 0.00003 -0.00009 -0.00006 2.62041 R46 2.04610 0.00001 -0.00003 0.00003 0.00001 2.04611 R47 2.61982 -0.00000 -0.00005 0.00007 0.00002 2.61983 R48 2.62939 -0.00001 0.00004 -0.00005 -0.00002 2.62937 R49 2.04879 -0.00000 -0.00002 0.00002 -0.00000 2.04878 R50 2.61849 0.00003 -0.00005 0.00009 0.00004 2.61853 R51 2.04927 -0.00000 0.00002 -0.00002 -0.00000 2.04927 A1 1.56446 -0.00001 0.00012 -0.00019 -0.00007 1.56439 A2 1.85573 0.00000 -0.00012 0.00034 0.00022 1.85595 A3 1.91346 -0.00004 -0.00026 0.00021 -0.00005 1.91341 A4 2.11208 0.00003 0.00043 -0.00035 0.00008 2.11216 A5 2.25729 0.00001 -0.00015 0.00012 -0.00003 2.25726 A6 1.78764 0.00008 0.00043 -0.00034 0.00009 1.78773 A7 1.78483 0.00004 0.00036 -0.00031 0.00006 1.78488 A8 1.96051 0.00004 0.00003 0.00004 0.00007 1.96058 A9 2.01037 -0.00008 -0.00047 0.00038 -0.00010 2.01028 A10 2.12131 0.00005 0.00025 -0.00017 0.00008 2.12139 A11 2.15148 0.00003 0.00022 -0.00021 0.00001 2.15149 A12 1.92847 0.00000 -0.00006 0.00006 0.00000 1.92848 A13 2.14619 -0.00002 0.00010 -0.00012 -0.00002 2.14616 A14 2.20847 0.00002 -0.00004 0.00006 0.00001 2.20848 A15 1.96941 0.00001 0.00014 -0.00006 0.00008 1.96949 A16 1.89753 -0.00001 -0.00021 -0.00010 -0.00030 1.89723 A17 1.85902 -0.00001 0.00016 -0.00002 0.00014 1.85917 A18 1.92908 -0.00001 -0.00015 0.00003 -0.00012 1.92896 A19 1.91165 0.00002 -0.00004 0.00016 0.00012 1.91177 A20 1.89459 0.00001 0.00011 -0.00002 0.00009 1.89468 A21 1.91732 0.00002 0.00010 -0.00006 0.00004 1.91736 A22 1.92598 -0.00001 -0.00002 0.00003 0.00001 1.92599 A23 1.87239 -0.00002 -0.00028 0.00014 -0.00014 1.87226 A24 1.90637 -0.00001 -0.00005 0.00004 -0.00001 1.90637 A25 1.91531 -0.00002 0.00029 -0.00022 0.00007 1.91538 A26 1.92631 0.00004 -0.00004 0.00006 0.00002 1.92633 A27 1.94741 0.00001 0.00004 -0.00003 0.00001 1.94742 A28 1.92830 -0.00001 0.00048 -0.00060 -0.00012 1.92817 A29 1.88420 -0.00000 -0.00042 0.00045 0.00003 1.88422 A30 1.91041 0.00001 -0.00034 0.00042 0.00008 1.91048 A31 1.90193 -0.00001 0.00003 -0.00009 -0.00006 1.90187 A32 1.89039 -0.00000 0.00021 -0.00014 0.00007 1.89046 A33 1.92469 0.00002 -0.00019 0.00033 0.00014 1.92483 A34 1.92567 -0.00000 0.00004 -0.00011 -0.00007 1.92560 A35 1.93128 -0.00001 0.00017 -0.00020 -0.00003 1.93125 A36 1.89619 -0.00001 -0.00004 -0.00000 -0.00005 1.89615 A37 1.89608 -0.00000 -0.00008 0.00009 0.00000 1.89609 A38 1.88903 0.00000 0.00010 -0.00011 -0.00000 1.88902 A39 1.98196 -0.00002 -0.00009 0.00008 -0.00000 1.98195 A40 2.14411 -0.00007 0.00019 -0.00030 -0.00011 2.14400 A41 2.15679 0.00008 -0.00010 0.00023 0.00013 2.15692 A42 1.92802 0.00002 -0.00017 0.00024 0.00007 1.92809 A43 2.10546 -0.00000 0.00007 -0.00003 0.00004 2.10550 A44 2.24942 -0.00002 0.00010 -0.00018 -0.00008 2.24934 A45 1.98974 -0.00004 0.00010 -0.00017 -0.00008 1.98967 A46 2.08871 0.00002 -0.00011 0.00014 0.00003 2.08874 A47 2.20464 0.00002 0.00001 0.00003 0.00004 2.20468 A48 2.11501 0.00003 0.00008 0.00006 0.00014 2.11516 A49 2.09358 -0.00001 -0.00007 -0.00000 -0.00007 2.09351 A50 2.07459 -0.00003 -0.00002 -0.00006 -0.00008 2.07452 A51 2.10878 0.00002 0.00001 0.00003 0.00004 2.10882 A52 2.09868 -0.00001 -0.00004 0.00001 -0.00003 2.09865 A53 2.07558 -0.00000 0.00002 -0.00004 -0.00001 2.07556 A54 2.09028 0.00001 0.00008 -0.00004 0.00003 2.09032 A55 2.09904 0.00000 0.00006 -0.00005 0.00001 2.09905 A56 2.09382 -0.00002 -0.00013 0.00009 -0.00005 2.09377 A57 2.09405 0.00002 0.00008 -0.00003 0.00005 2.09410 A58 2.09539 0.00001 0.00007 -0.00006 0.00002 2.09541 A59 2.09374 -0.00003 -0.00016 0.00009 -0.00007 2.09367 A60 2.09003 0.00001 0.00013 -0.00009 0.00003 2.09006 A61 2.09375 -0.00002 -0.00014 0.00008 -0.00005 2.09370 A62 2.09940 0.00000 0.00001 0.00001 0.00002 2.09942 A63 2.10890 0.00001 -0.00004 0.00007 0.00003 2.10894 A64 2.08327 -0.00003 -0.00004 -0.00010 -0.00015 2.08312 A65 2.09098 0.00001 0.00008 0.00003 0.00012 2.09110 A66 2.10006 -0.00002 -0.00011 0.00015 0.00004 2.10011 A67 2.14145 0.00001 0.00010 -0.00015 -0.00005 2.14139 A68 2.04161 0.00001 0.00001 -0.00000 0.00001 2.04162 A69 2.09508 -0.00000 0.00001 -0.00002 -0.00001 2.09507 A70 2.08672 0.00002 -0.00009 0.00019 0.00010 2.08682 A71 2.10139 -0.00002 0.00008 -0.00017 -0.00009 2.10130 A72 2.06967 -0.00001 0.00004 -0.00008 -0.00004 2.06963 A73 2.07638 -0.00000 -0.00005 0.00005 0.00001 2.07639 A74 2.13714 0.00001 0.00000 0.00003 0.00003 2.13717 A75 2.06196 -0.00001 -0.00003 -0.00001 -0.00004 2.06192 A76 2.10158 0.00001 -0.00002 0.00005 0.00003 2.10161 A77 2.11964 0.00000 0.00006 -0.00004 0.00002 2.11966 A78 2.08273 0.00000 0.00006 -0.00004 0.00002 2.08274 A79 2.11909 0.00000 0.00005 -0.00002 0.00003 2.11912 A80 2.08137 -0.00000 -0.00010 0.00006 -0.00004 2.08133 A81 2.08303 0.00001 0.00013 -0.00012 0.00001 2.08304 A82 2.05230 -0.00000 -0.00008 0.00008 0.00000 2.05230 A83 2.14785 -0.00001 -0.00005 0.00004 -0.00001 2.14785 A84 3.14162 -0.00002 -0.00050 0.00038 -0.00012 3.14150 A85 3.14130 0.00005 0.00017 0.00050 0.00068 3.14197 D1 0.00202 -0.00005 -0.00041 -0.00076 -0.00117 0.00086 D2 3.11697 -0.00003 -0.00026 -0.00011 -0.00037 3.11660 D3 0.00574 0.00005 0.00053 0.00068 0.00121 0.00695 D4 -3.11232 0.00001 0.00022 -0.00003 0.00019 -3.11213 D5 1.28023 0.00001 0.00115 0.00011 0.00126 1.28149 D6 -0.82270 0.00002 0.00116 0.00007 0.00123 -0.82146 D7 -2.92193 -0.00001 0.00139 -0.00010 0.00129 -2.92064 D8 0.00145 -0.00000 -0.00012 0.00002 -0.00010 0.00134 D9 3.11706 -0.00001 0.00049 -0.00067 -0.00018 3.11688 D10 -0.00186 -0.00002 -0.00017 -0.00019 -0.00037 -0.00223 D11 -3.13270 0.00001 -0.00025 0.00049 0.00024 -3.13246 D12 -3.11467 -0.00001 -0.00086 0.00058 -0.00028 -3.11496 D13 0.03767 0.00002 -0.00094 0.00126 0.00033 0.03800 D14 -1.55665 -0.00000 0.00128 0.00027 0.00155 -1.55509 D15 2.57998 0.00001 0.00153 0.00034 0.00187 2.58186 D16 0.54145 0.00002 0.00143 0.00041 0.00184 0.54329 D17 1.55332 -0.00002 0.00203 -0.00057 0.00146 1.55477 D18 -0.59324 0.00000 0.00227 -0.00050 0.00178 -0.59146 D19 -2.63177 0.00001 0.00217 -0.00042 0.00174 -2.63003 D20 -0.00062 0.00003 0.00038 0.00017 0.00055 -0.00007 D21 3.13387 -0.00001 -0.00016 0.00004 -0.00012 3.13375 D22 -0.00045 -0.00004 -0.00048 -0.00028 -0.00076 -0.00121 D23 -3.13479 -0.00000 0.00007 -0.00015 -0.00008 -3.13488 D24 0.00136 0.00004 0.00038 0.00027 0.00065 0.00201 D25 3.13173 0.00001 0.00046 -0.00045 0.00001 3.13174 D26 -0.00925 0.00003 0.00017 0.00061 0.00078 -0.00847 D27 -3.12398 0.00002 0.00001 -0.00002 -0.00001 -3.12400 D28 0.01398 0.00001 0.00025 -0.00008 0.00018 0.01415 D29 -3.14124 -0.00000 -0.00032 0.00004 -0.00029 -3.14152 D30 0.92740 0.00001 0.00097 0.00083 0.00180 0.92920 D31 3.04215 0.00000 0.00098 0.00086 0.00184 3.04398 D32 -1.12714 0.00003 0.00108 0.00082 0.00190 -1.12524 D33 3.05629 -0.00002 0.00069 0.00069 0.00137 3.05767 D34 -1.11215 -0.00002 0.00069 0.00072 0.00141 -1.11074 D35 1.00175 0.00001 0.00079 0.00068 0.00147 1.00322 D36 -1.14023 -0.00000 0.00070 0.00079 0.00149 -1.13874 D37 0.97452 -0.00000 0.00071 0.00082 0.00153 0.97604 D38 3.08841 0.00002 0.00081 0.00078 0.00159 3.09000 D39 -1.05843 0.00000 0.00034 -0.00011 0.00024 -1.05819 D40 1.07113 0.00002 0.00027 -0.00002 0.00026 1.07139 D41 3.13533 0.00001 0.00055 -0.00026 0.00028 3.13561 D42 3.11528 -0.00001 0.00026 -0.00008 0.00018 3.11547 D43 -1.03834 0.00000 0.00019 0.00001 0.00020 -1.03814 D44 1.02586 -0.00001 0.00047 -0.00023 0.00023 1.02609 D45 1.00809 -0.00001 -0.00004 0.00013 0.00009 1.00818 D46 3.13765 0.00001 -0.00011 0.00022 0.00011 3.13776 D47 -1.08134 -0.00000 0.00017 -0.00003 0.00014 -1.08120 D48 -0.01123 0.00001 -0.00009 0.00034 0.00025 -0.01098 D49 -3.14010 0.00002 -0.00031 0.00066 0.00034 -3.13976 D50 2.07109 0.00001 0.00003 0.00023 0.00026 2.07135 D51 -1.05778 0.00002 -0.00020 0.00055 0.00035 -1.05743 D52 -2.11025 0.00001 0.00013 0.00018 0.00031 -2.10994 D53 1.04407 0.00002 -0.00010 0.00050 0.00040 1.04447 D54 1.00776 0.00000 -0.00003 0.00051 0.00048 1.00824 D55 3.10256 0.00001 -0.00017 0.00064 0.00047 3.10303 D56 -1.09052 -0.00000 0.00009 0.00031 0.00040 -1.09012 D57 -1.13208 0.00000 -0.00043 0.00100 0.00057 -1.13151 D58 0.96272 0.00000 -0.00057 0.00114 0.00056 0.96328 D59 3.05283 -0.00000 -0.00031 0.00080 0.00049 3.05332 D60 3.08669 0.00000 -0.00050 0.00098 0.00048 3.08717 D61 -1.10170 0.00001 -0.00065 0.00112 0.00047 -1.10123 D62 0.98841 -0.00000 -0.00039 0.00079 0.00040 0.98881 D63 2.36765 -0.00002 -0.00325 -0.00014 -0.00339 2.36426 D64 -0.80325 -0.00001 -0.00308 0.00057 -0.00252 -0.80577 D65 -1.76434 -0.00001 -0.00311 -0.00029 -0.00340 -1.76775 D66 1.34794 0.00000 -0.00294 0.00041 -0.00253 1.34540 D67 0.30725 -0.00002 -0.00314 -0.00025 -0.00339 0.30386 D68 -2.86366 -0.00000 -0.00297 0.00045 -0.00252 -2.86618 D69 -0.01218 -0.00004 -0.00056 -0.00049 -0.00105 -0.01323 D70 -3.13909 -0.00003 0.00007 -0.00062 -0.00055 -3.13964 D71 3.10340 -0.00000 -0.00021 0.00029 0.00008 3.10347 D72 -0.02351 0.00001 0.00041 0.00016 0.00058 -0.02293 D73 2.86396 0.00002 0.00101 0.00064 0.00165 2.86561 D74 -0.27862 0.00002 0.00079 0.00079 0.00158 -0.27704 D75 -0.29308 0.00000 0.00036 0.00077 0.00113 -0.29196 D76 2.84753 0.00000 0.00013 0.00092 0.00105 2.84858 D77 3.13039 0.00000 -0.00025 0.00020 -0.00005 3.13034 D78 -0.02995 0.00000 -0.00026 0.00023 -0.00004 -0.02998 D79 -0.01023 0.00000 -0.00003 0.00005 0.00002 -0.01021 D80 3.11262 0.00000 -0.00004 0.00008 0.00003 3.11265 D81 -3.13363 0.00000 0.00025 -0.00014 0.00010 -3.13353 D82 -0.00087 0.00000 0.00030 -0.00011 0.00020 -0.00067 D83 0.00700 -0.00000 0.00003 0.00000 0.00003 0.00703 D84 3.13977 0.00000 0.00009 0.00004 0.00013 3.13989 D85 0.00648 -0.00000 -0.00001 -0.00004 -0.00006 0.00642 D86 3.13856 -0.00000 0.00002 -0.00007 -0.00005 3.13851 D87 -3.11662 -0.00000 -0.00000 -0.00007 -0.00007 -3.11668 D88 0.01547 -0.00000 0.00003 -0.00009 -0.00006 0.01541 D89 3.13869 -0.00000 0.00013 -0.00011 0.00002 3.13871 D90 0.00061 -0.00000 0.00006 -0.00002 0.00004 0.00065 D91 0.00658 -0.00000 0.00009 -0.00008 0.00001 0.00659 D92 -3.13150 -0.00000 0.00002 0.00001 0.00003 -3.13147 D93 3.14132 0.00000 -0.00013 0.00017 0.00004 3.14135 D94 0.00360 0.00000 -0.00013 0.00009 -0.00004 0.00356 D95 -0.00379 0.00000 -0.00006 0.00008 0.00002 -0.00377 D96 -3.14151 -0.00000 -0.00006 0.00000 -0.00006 -3.14156 D97 -0.00008 -0.00000 0.00002 -0.00007 -0.00005 -0.00013 D98 -3.13281 -0.00000 -0.00004 -0.00011 -0.00015 -3.13295 D99 3.13762 0.00000 0.00002 0.00001 0.00002 3.13764 D100 0.00490 0.00000 -0.00004 -0.00003 -0.00007 0.00482 D101 -3.12901 0.00000 -0.00022 0.00012 -0.00009 -3.12910 D102 0.01314 0.00001 -0.00043 0.00037 -0.00006 0.01308 D103 0.00057 -0.00001 -0.00000 -0.00018 -0.00018 0.00039 D104 -3.14047 -0.00001 -0.00021 0.00006 -0.00015 -3.14062 D105 -0.00974 -0.00000 0.00029 -0.00035 -0.00006 -0.00980 D106 3.12936 -0.00000 0.00018 0.00003 0.00020 3.12957 D107 -3.13901 0.00001 0.00007 -0.00004 0.00003 -3.13898 D108 0.00010 0.00001 -0.00004 0.00034 0.00030 0.00039 D109 3.14074 0.00000 -0.00002 0.00005 0.00003 3.14077 D110 -0.00085 -0.00000 0.00009 -0.00016 -0.00007 -0.00092 D111 -0.00141 -0.00000 0.00019 -0.00020 -0.00000 -0.00141 D112 3.14018 -0.00000 0.00030 -0.00040 -0.00010 3.14008 D113 -3.14116 0.00001 -0.00003 0.00015 0.00012 -3.14104 D114 0.00056 -0.00000 0.00004 -0.00008 -0.00004 0.00053 D115 0.00044 0.00001 -0.00013 0.00035 0.00022 0.00066 D116 -3.14102 0.00000 -0.00006 0.00013 0.00007 -3.14096 D117 0.00024 -0.00000 0.00009 -0.00020 -0.00011 0.00012 D118 -3.14065 -0.00001 0.00009 -0.00021 -0.00013 -3.14078 D119 -3.14149 0.00000 0.00002 0.00003 0.00005 -3.14145 D120 0.00081 -0.00000 0.00002 0.00002 0.00003 0.00084 D121 3.13864 -0.00000 -0.00011 0.00022 0.00011 3.13875 D122 -0.00050 -0.00000 -0.00000 -0.00015 -0.00015 -0.00065 D123 -0.00364 -0.00000 -0.00011 0.00023 0.00012 -0.00352 D124 3.14040 -0.00000 -0.00000 -0.00013 -0.00014 3.14026 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.015049 0.000006 NO RMS Displacement 0.003300 0.000004 NO Predicted change in Energy=-5.535990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966294 7.976551 6.698118 2 9 0 -1.993595 10.816834 2.790295 3 9 0 2.391391 9.346072 -0.041333 4 8 0 1.083642 8.427969 4.480430 5 7 0 1.111224 11.213859 5.091202 6 7 0 2.125432 10.940389 5.939914 7 7 0 2.681758 12.650576 4.566880 8 7 0 -0.489337 7.380269 6.492022 9 7 0 3.766787 4.201873 11.972730 10 6 0 3.039816 11.826666 5.585500 11 6 0 1.460395 12.231147 4.282364 12 6 0 -0.109603 10.438778 5.114478 13 6 0 -0.053235 9.196152 4.182672 14 6 0 -1.352716 8.344649 4.379430 15 6 0 -1.370252 7.119891 3.455130 16 6 0 -1.475697 7.894981 5.809746 17 6 0 -2.184314 7.274773 8.053167 18 6 0 -0.864224 7.029558 7.771510 19 6 0 2.981555 4.683528 11.262461 20 6 0 0.123731 6.433644 8.681528 21 6 0 -0.109278 6.365990 10.063639 22 6 0 0.821427 5.790666 10.913067 23 6 0 2.016633 5.274870 10.389957 24 6 0 2.265082 5.343937 9.011951 25 6 0 1.324550 5.918647 8.171364 26 6 0 0.071837 9.646129 2.730891 27 6 0 1.188418 9.285215 1.974765 28 6 0 1.303083 9.710062 0.659777 29 6 0 0.339109 10.493727 0.044470 30 6 0 -0.779505 10.860864 0.786034 31 6 0 -0.892016 10.436192 2.100212 32 1 0 3.997167 11.883475 6.086338 33 1 0 0.802817 12.631678 3.523530 34 1 0 0.898525 7.980543 5.330056 35 1 0 -2.210895 8.979923 4.143979 36 1 0 -2.734701 7.065643 8.959284 37 1 0 -1.018414 6.781576 10.485574 38 1 0 0.633267 5.745760 11.980325 39 1 0 3.189234 4.945089 8.607440 40 1 0 1.512143 5.965324 7.104539 41 1 0 1.961107 8.672537 2.421898 42 1 0 0.462218 10.806882 -0.986162 43 1 0 -1.566130 11.472040 0.357470 44 1 0 -0.941453 11.087824 4.836572 45 1 0 -0.251814 10.114679 6.146762 46 1 0 -0.490580 6.497387 3.634518 47 1 0 -2.265656 6.519999 3.636646 48 1 0 -1.371997 7.428196 2.406817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927924 0.000000 3 F 8.717831 5.423040 0.000000 4 O 4.639385 4.246483 4.795776 0.000000 5 N 5.448715 3.884804 5.609846 2.852190 0.000000 6 N 5.940108 5.186689 6.195797 3.086694 1.350450 7 N 7.634735 5.327080 5.678000 4.515735 2.192178 8 N 2.556040 5.270252 7.405924 2.760152 4.384120 9 N 9.349015 12.698693 13.141240 9.010755 10.177199 10 C 7.220434 5.845354 6.183450 4.074180 2.083106 11 C 6.597956 4.019526 5.280603 3.826923 1.345739 12 C 4.090374 3.015655 5.833642 2.422644 1.446275 13 C 4.037426 2.886229 4.882714 1.404014 2.500506 14 C 2.848762 3.007952 5.879144 2.439874 3.848375 15 C 3.714591 3.807618 5.597419 2.963765 5.059153 16 C 1.737164 4.233501 7.162064 2.932809 4.268889 17 C 1.714684 6.346684 9.526190 4.977333 5.928761 18 C 2.543160 6.358572 8.775294 4.071970 5.347412 19 C 8.188659 11.582192 12.241870 7.976143 9.177571 20 C 3.982804 7.642123 9.471685 4.748471 6.059376 21 C 4.699274 8.732823 10.827960 6.070177 7.051000 22 C 6.073773 9.958220 11.623450 6.957222 7.961728 23 C 6.764489 10.224977 11.203880 6.762767 8.010503 24 C 6.296965 9.316541 9.899242 5.607293 7.152597 25 C 4.981642 7.997388 8.962911 4.469644 6.129614 26 C 5.268455 2.374887 3.627064 2.359778 3.018141 27 C 6.425286 3.624383 2.348510 2.650323 3.665762 28 C 7.595670 4.078252 1.344790 4.036002 4.683561 29 C 7.844291 3.617383 2.352943 4.949690 5.155993 30 C 6.932103 2.343719 3.610224 4.799881 4.715288 31 C 5.611880 1.354466 4.068826 3.688037 3.682901 32 H 8.008003 6.920322 6.823876 4.796675 3.125276 33 H 6.778969 3.413387 5.101669 4.320381 2.136100 34 H 4.099809 4.781139 5.739786 0.977918 3.249096 35 H 2.846227 2.292144 6.231528 3.357354 4.113900 36 H 2.448726 7.257899 10.606050 6.041176 6.852802 37 H 4.423463 8.743660 11.358661 6.571986 7.299297 38 H 6.770154 10.820021 12.671761 7.977814 8.808437 39 H 7.122204 9.755935 9.736861 5.796221 7.481947 40 H 4.926114 7.378349 7.953994 3.624111 5.635723 41 H 6.561229 4.513689 2.589653 2.251069 3.782301 42 H 8.877704 4.504747 2.597764 5.994082 6.125455 43 H 7.374464 2.555516 4.510073 5.769442 5.444548 44 H 4.152752 2.316827 6.159181 3.361945 2.072247 45 H 3.499140 3.846127 6.772726 2.721230 2.044573 46 H 4.207461 4.650741 5.471074 2.630758 5.189684 47 H 3.461943 4.387837 6.572846 3.945898 5.962497 48 H 4.610612 3.466454 4.882087 3.365944 5.263416 6 7 8 9 10 6 N 0.000000 7 N 2.262623 0.000000 8 N 4.451549 6.445010 0.000000 9 N 9.192198 11.287359 7.632492 0.000000 10 C 1.321815 1.358169 5.748665 9.973096 0.000000 11 C 2.203589 1.322346 5.675831 11.354752 2.087186 12 C 2.434818 3.603278 3.375841 10.047935 3.473750 13 C 3.298007 4.422765 2.969969 10.011014 4.295870 14 C 4.611994 5.903654 2.477600 10.051373 5.733532 15 C 5.743706 6.945736 3.172778 10.365978 6.792710 16 C 4.718006 6.437766 1.305119 8.894102 5.991518 17 C 6.039577 8.045627 2.306783 7.760237 7.355314 18 C 5.252369 7.378311 1.378632 6.862384 6.559909 19 C 8.258981 10.411271 6.486647 1.163212 9.124456 20 C 5.642163 7.881883 2.462901 5.393020 6.868306 21 C 6.551654 8.803424 3.732245 4.832381 7.732368 22 C 7.276835 9.528551 4.877558 3.510312 8.350899 23 C 7.205056 9.420810 5.089841 2.592206 8.188757 24 C 6.385702 8.562666 4.252471 3.510789 7.373367 25 C 5.553258 7.755848 2.871708 4.833448 6.673343 26 C 4.023704 4.382836 4.426641 11.344786 4.659661 27 C 4.397728 4.502752 5.181631 11.508591 4.787908 28 C 5.483595 5.080632 6.531140 12.821579 5.635513 29 C 6.176304 5.531021 7.207696 13.914733 6.306629 30 C 5.916711 5.429383 6.690071 13.789601 6.209257 31 C 4.909431 4.874403 5.365520 12.571307 5.435068 32 H 2.101010 2.151163 6.369628 9.680376 1.081937 33 H 3.232442 2.149269 6.169190 12.297793 3.147052 34 H 3.261582 5.056834 1.907001 8.162743 4.409427 35 H 5.086506 6.131117 3.322042 10.947683 6.144257 36 H 6.910220 8.934356 3.350825 7.716954 8.209434 37 H 6.916828 9.119615 4.072690 5.636013 8.119906 38 H 8.105387 10.335955 5.835523 3.493220 9.146730 39 H 6.647630 8.715399 4.892543 3.494440 7.517349 40 H 5.146236 7.245710 2.526493 5.647341 6.244725 41 H 4.188865 4.576580 4.923468 10.698864 4.595707 42 H 7.124229 6.257942 8.280723 14.915736 7.132371 43 H 6.713715 6.095296 7.452168 14.704067 6.976590 44 H 3.262650 3.955071 4.085448 10.977640 4.117923 45 H 2.525051 4.187200 2.766336 9.222382 3.752432 46 H 5.647888 6.985325 2.990788 9.639519 6.683655 47 H 6.642781 7.932604 3.471102 10.547718 7.752856 48 H 6.086894 6.955002 4.179748 11.327972 6.993901 11 12 13 14 15 11 C 0.000000 12 C 2.523865 0.000000 13 C 3.392964 1.554207 0.000000 14 C 4.798737 2.543816 1.566021 0.000000 15 C 5.901001 3.918888 2.564120 1.534493 0.000000 16 C 5.454893 2.969934 2.522660 1.504370 2.481149 17 C 7.215851 4.790746 4.818084 3.915678 4.672112 18 C 6.680906 4.387715 4.269846 3.670735 4.346879 19 C 10.392413 8.970834 8.927326 8.919968 9.264368 20 C 7.399348 5.368369 5.282279 4.933546 5.478882 21 C 8.383739 6.409508 6.526771 6.145850 6.769846 22 C 9.265759 7.489686 7.593457 7.344259 7.886135 23 C 9.273720 7.682285 7.628315 7.543374 7.935169 24 C 8.393460 6.840089 6.598189 6.599469 6.873712 25 C 7.415553 5.642067 5.343219 5.237556 5.563074 26 C 3.319259 2.518472 1.525054 2.537889 2.997669 27 C 3.751999 3.587948 2.534658 3.622767 3.664274 28 C 4.416305 4.729807 3.809789 4.770057 4.655073 29 C 4.715470 5.090123 4.354578 5.125689 5.092866 30 C 4.372545 4.400268 3.851738 4.424071 4.633351 31 C 3.676613 3.114157 2.564739 3.127559 3.614189 32 H 3.132158 4.460631 5.220288 6.637626 7.643571 33 H 1.081047 2.858748 3.601407 4.874167 5.925091 34 H 4.413728 2.665655 1.923550 2.470698 3.066499 35 H 4.905912 2.735974 2.168812 1.093380 2.154277 36 H 8.133563 5.749062 5.877530 4.951849 5.671012 37 H 8.621028 6.561229 6.818234 6.311889 7.047367 38 H 10.099653 8.349618 8.554525 8.274779 8.864608 39 H 8.647647 7.298200 6.940008 7.075478 7.215606 40 H 6.872254 5.157731 4.628819 4.614631 4.791597 41 H 4.046696 3.828503 2.726183 3.862753 3.817883 42 H 5.548175 6.138428 5.438473 6.176257 6.056148 43 H 5.014069 5.081165 4.701137 5.099244 5.345566 44 H 2.717206 1.091085 2.189734 2.811249 4.223356 45 H 3.299557 1.091271 2.177332 2.732847 4.179059 46 H 6.091142 4.227291 2.788383 2.170380 1.092481 47 H 6.849643 4.710560 3.514931 2.171297 1.092962 48 H 5.882895 4.241305 2.831689 2.175192 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433050 0.000000 18 C 2.229657 1.371896 0.000000 19 C 7.740325 6.610622 5.699177 0.000000 20 C 3.597333 2.535627 1.469456 4.229809 0.000000 21 C 4.722343 3.028805 2.502824 3.717674 1.403248 22 C 5.979030 4.406368 3.774342 2.452342 2.424865 23 C 6.327691 5.206549 4.270191 1.428994 2.800815 24 C 5.545752 4.944140 3.764647 2.452401 2.425289 25 C 4.162272 3.763665 2.486913 3.718343 1.402660 26 C 3.865324 6.248213 5.755909 10.289877 6.762605 27 C 4.872098 7.236310 6.550082 10.519134 7.365167 28 C 6.126852 8.529642 7.903105 11.853280 8.744957 29 C 6.579165 8.992695 8.553106 12.906753 9.546173 30 C 5.875273 8.224644 7.967619 12.730302 9.096974 31 C 4.534212 6.863109 6.615855 11.491062 7.769546 32 H 6.777671 7.957340 7.073431 8.925411 7.172111 33 H 5.731903 7.624762 7.225518 11.305355 8.092078 34 H 2.423706 4.173409 3.157903 7.099490 3.771679 35 H 2.119527 4.264973 4.333177 9.802721 5.702925 36 H 3.491774 1.080606 2.216032 6.607169 2.940613 37 H 4.828265 2.742110 2.729728 4.583133 2.163361 38 H 6.866071 5.069439 4.648091 2.675466 3.408061 39 H 6.187934 5.882998 4.634039 2.675946 3.408606 40 H 3.785135 4.034643 2.687855 4.592439 2.152651 41 H 4.888121 7.130880 6.268988 9.752388 6.897213 42 H 7.643235 10.059294 9.629353 13.923768 10.616214 43 H 6.521568 8.787660 8.671580 13.626599 9.875779 44 H 3.380344 5.141064 5.008926 9.884182 6.130228 45 H 2.557054 3.928613 3.540172 8.131572 4.485096 46 H 2.766829 4.795574 4.187782 8.575041 5.084658 47 H 2.690163 4.481290 4.395539 9.437103 5.582782 48 H 3.436360 5.706546 5.403395 10.242512 6.526740 21 22 23 24 25 21 C 0.000000 22 C 1.385185 0.000000 23 C 2.411747 1.402928 0.000000 24 C 2.790739 2.428569 1.401926 0.000000 25 C 2.415923 2.790421 2.411552 1.386175 0.000000 26 C 8.035006 9.076039 9.030583 7.922809 6.712835 27 C 8.696884 9.604156 9.358647 8.137252 7.053379 28 C 10.080189 10.987430 10.717112 9.473505 8.414227 29 C 10.845415 11.852334 11.708102 10.518813 9.378105 30 C 10.330879 11.437950 11.456747 10.362032 9.132122 31 C 8.977494 10.108571 10.189178 9.147156 7.885445 32 H 7.945090 8.396723 8.131255 7.370542 6.860713 33 H 9.102956 10.070008 10.136262 9.239706 8.181647 34 H 5.101888 5.997626 5.845804 4.730277 3.536373 35 H 6.803809 8.073840 8.403073 7.546649 6.171758 36 H 2.932910 4.253103 5.275307 5.288182 4.291146 37 H 1.085020 2.132995 3.389810 3.875527 3.404363 38 H 2.147031 1.084648 2.159794 3.411089 3.875042 39 H 3.875521 3.411368 2.158962 1.084789 2.148261 40 H 3.397913 3.874595 3.394880 2.142723 1.084198 41 H 8.246385 9.039026 8.662400 7.389233 6.406673 42 H 11.922510 12.918324 12.745016 11.535005 10.416272 43 H 11.063630 12.222892 12.324444 11.275277 10.012649 44 H 7.092987 8.251752 8.566259 7.791527 6.555607 45 H 5.423552 6.524308 6.824537 6.107704 4.918395 46 H 6.441759 7.429542 7.308667 6.151496 4.920630 47 H 6.780850 7.937778 8.092932 7.127735 5.815055 48 H 7.832603 8.935822 8.935891 7.823061 6.540650 26 27 28 29 30 26 C 0.000000 27 C 1.395972 0.000000 28 C 2.410305 1.386663 0.000000 29 C 2.829614 2.430610 1.386355 0.000000 30 C 2.445983 2.787198 2.382742 1.391403 0.000000 31 C 1.396770 2.380901 2.724074 2.396885 1.385666 32 H 5.627874 5.616499 6.436566 7.198401 7.208020 33 H 3.174290 3.707584 4.121552 4.109711 3.624005 34 H 3.195818 3.611674 4.996640 5.879325 5.635617 35 H 2.766137 4.044010 5.002080 5.059654 4.106411 36 H 7.302633 8.312694 9.600962 10.033643 9.221091 37 H 8.338430 9.141783 10.512453 11.164210 10.525148 38 H 10.053861 10.627661 12.013291 12.848905 12.388397 39 H 8.145659 8.175105 9.456631 10.594104 10.579304 40 H 5.895049 6.118910 7.456656 8.469180 8.315135 41 H 2.147720 1.082752 2.148145 3.405845 3.869856 42 H 3.913595 3.407333 2.149229 1.084170 2.164594 43 H 3.413212 3.871095 3.380583 2.164486 1.084427 44 H 2.745748 3.996960 4.937792 4.995702 4.060123 45 H 3.463014 4.490862 5.717379 6.142543 5.438075 46 H 3.323768 3.653191 4.731553 5.435767 5.218934 47 H 4.007112 4.726404 5.636856 5.956428 5.401643 48 H 2.666253 3.192321 3.926208 4.231553 3.842030 31 32 33 34 35 31 C 0.000000 32 H 6.472090 0.000000 33 H 3.117443 4.163132 0.000000 34 H 4.434878 5.040479 4.990567 0.000000 35 H 2.834985 7.123441 4.775221 3.474770 0.000000 36 H 7.861485 8.762612 8.546473 5.216193 5.208263 37 H 9.148031 8.398732 9.274192 5.629523 6.816932 38 H 11.042793 9.150216 10.906971 7.020733 8.941890 39 H 9.442077 7.426298 9.519705 5.020216 8.084785 40 H 7.128248 6.498968 7.600463 2.754346 5.631494 41 H 3.369610 5.280510 4.269664 3.172589 4.523897 42 H 3.390733 7.979673 4.876803 6.933482 6.066437 43 H 2.136484 7.996217 4.120753 6.556805 4.578649 44 H 2.813313 5.156060 2.673957 3.644755 2.556250 45 H 4.109476 4.602840 3.785351 2.558285 3.022715 46 H 4.246108 7.427062 6.270146 2.646547 3.063008 47 H 4.425390 8.601791 6.839659 3.874643 2.512291 48 H 3.061441 7.887732 5.749181 3.742417 2.475749 36 37 38 39 40 36 H 0.000000 37 H 2.314281 0.000000 38 H 4.712960 2.456674 0.000000 39 H 6.301869 4.960280 4.307018 0.000000 40 H 4.763031 4.301323 4.959226 2.472292 0.000000 41 H 8.207931 8.802053 10.084280 7.325509 5.427494 42 H 11.096353 12.247289 13.920273 11.568683 9.486963 43 H 9.735148 11.174925 13.142238 11.544548 9.237025 44 H 6.032448 7.103585 9.058179 8.307539 6.115865 45 H 4.834421 5.524721 7.341749 6.679851 4.609341 46 H 5.806215 6.877233 8.454613 6.378135 4.041662 47 H 5.371053 6.966480 8.866803 7.546188 5.158072 48 H 6.702480 8.112302 9.924905 8.088163 5.703231 41 42 43 44 45 41 H 0.000000 42 H 4.291500 0.000000 43 H 4.953836 2.522296 0.000000 44 H 4.482088 5.996120 4.538744 0.000000 45 H 4.566334 7.201916 6.089808 1.771782 0.000000 46 H 3.494638 6.389856 6.053349 4.766585 4.410576 47 H 4.896381 6.869426 5.980388 4.904932 4.824724 48 H 3.557835 5.127589 4.537641 4.413836 4.739112 46 47 48 46 H 0.000000 47 H 1.775221 0.000000 48 H 1.774980 1.770855 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293081 0.0722196 0.0655533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1826615733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.004564 0.000900 -0.000409 Rot= 1.000000 -0.000014 -0.000040 0.000117 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= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3039 2509. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1381 723. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986250 A.U. after 7 cycles NFock= 7 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 -0.000026619 -0.000016105 0.000008189 2 9 0.000018237 0.000010375 -0.000011716 3 9 0.000022087 -0.000005112 -0.000014886 4 8 0.000023047 0.000007520 -0.000036934 5 7 -0.000051436 0.000053492 -0.000019205 6 7 0.000037452 0.000021200 -0.000026691 7 7 0.000033269 -0.000018038 -0.000006704 8 7 -0.000042450 0.000010526 -0.000023011 9 7 -0.000003053 -0.000001235 0.000000157 10 6 0.000029485 0.000000741 0.000053198 11 6 -0.000032149 -0.000041995 0.000020042 12 6 0.000002372 -0.000050121 -0.000020519 13 6 -0.000015491 0.000065317 -0.000039127 14 6 -0.000034161 -0.000043326 -0.000000515 15 6 0.000022480 0.000003012 0.000004801 16 6 0.000075459 0.000017532 0.000007769 17 6 0.000006357 0.000035796 -0.000019358 18 6 0.000005397 -0.000032669 0.000031188 19 6 0.000012281 -0.000006336 0.000001618 20 6 -0.000000034 0.000001398 -0.000004166 21 6 -0.000004847 -0.000001632 -0.000034358 22 6 0.000029816 -0.000013562 -0.000004422 23 6 -0.000023785 0.000007680 0.000007335 24 6 0.000003945 -0.000003119 0.000007168 25 6 -0.000013899 0.000012886 0.000011849 26 6 -0.000004015 -0.000014362 0.000014516 27 6 0.000008741 0.000009109 -0.000007027 28 6 -0.000035549 0.000004713 0.000040477 29 6 0.000006328 0.000001829 -0.000006301 30 6 0.000002920 0.000003011 -0.000013781 31 6 -0.000020950 0.000005595 0.000021326 32 1 0.000008278 0.000004989 -0.000000902 33 1 -0.000010640 0.000003267 0.000005142 34 1 -0.000011014 -0.000029150 0.000048934 35 1 0.000005256 -0.000010969 0.000009933 36 1 0.000004551 0.000002740 0.000001721 37 1 -0.000000816 -0.000004685 0.000001257 38 1 0.000002348 -0.000001676 -0.000004960 39 1 -0.000006295 0.000000318 0.000004064 40 1 -0.000005467 -0.000001364 -0.000001968 41 1 0.000002211 -0.000002902 -0.000007202 42 1 -0.000002574 0.000001337 0.000001926 43 1 0.000001321 0.000001356 -0.000001454 44 1 -0.000001647 0.000004701 -0.000008524 45 1 0.000005136 0.000007564 0.000007962 46 1 -0.000008057 -0.000000601 -0.000005432 47 1 -0.000010468 -0.000004716 -0.000000893 48 1 -0.000003358 0.000005671 0.000009480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075459 RMS 0.000020281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057983 RMS 0.000011495 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= -5.20D-07 DEPred=-5.54D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 1.09D-02 DXMaxT set to 7.56D-02 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00204 0.00291 0.00317 0.00610 0.00808 Eigenvalues --- 0.00934 0.01145 0.01287 0.01568 0.01609 Eigenvalues --- 0.01792 0.01877 0.02060 0.02069 0.02074 Eigenvalues --- 0.02130 0.02137 0.02154 0.02173 0.02174 Eigenvalues --- 0.02176 0.02202 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02244 0.02250 0.02260 0.02264 Eigenvalues --- 0.02374 0.02465 0.02497 0.02960 0.03203 Eigenvalues --- 0.04367 0.04570 0.04792 0.05109 0.05428 Eigenvalues --- 0.05546 0.05617 0.05865 0.05959 0.06562 Eigenvalues --- 0.06978 0.08235 0.08522 0.09623 0.12730 Eigenvalues --- 0.15524 0.15736 0.15793 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16020 0.16028 0.16156 0.16863 0.18206 Eigenvalues --- 0.19002 0.19278 0.20687 0.22029 0.22090 Eigenvalues --- 0.22344 0.22878 0.23012 0.23430 0.23630 Eigenvalues --- 0.23964 0.24590 0.24875 0.24953 0.24994 Eigenvalues --- 0.25037 0.25118 0.25149 0.25806 0.26522 Eigenvalues --- 0.27565 0.27666 0.29139 0.29651 0.30623 Eigenvalues --- 0.31115 0.32741 0.33666 0.34388 0.34468 Eigenvalues --- 0.34535 0.34606 0.34710 0.34795 0.35324 Eigenvalues --- 0.35414 0.35447 0.35475 0.35486 0.35496 Eigenvalues --- 0.35671 0.35818 0.35870 0.35975 0.36222 Eigenvalues --- 0.38790 0.39760 0.40963 0.41621 0.42343 Eigenvalues --- 0.42967 0.43261 0.45365 0.46201 0.46563 Eigenvalues --- 0.46745 0.46863 0.46943 0.47360 0.47556 Eigenvalues --- 0.47691 0.47998 0.50062 0.50668 0.52075 Eigenvalues --- 0.53333 0.53993 0.55143 0.56352 0.59663 Eigenvalues --- 0.63081 0.65050 1.25810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.60988738D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07177 0.09417 -0.04605 -0.04946 -0.24097 RFO-DIIS coefs: -0.09294 0.27801 -0.01636 -0.01972 0.02154 Iteration 1 RMS(Cart)= 0.00099409 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 0.00002 0.00009 0.00002 0.00011 3.28288 R2 3.24028 -0.00001 0.00001 -0.00002 -0.00001 3.24028 R3 2.55957 -0.00002 0.00000 -0.00003 -0.00002 2.55955 R4 2.54128 0.00003 0.00003 0.00003 0.00005 2.54134 R5 2.65320 0.00002 -0.00004 0.00007 0.00004 2.65324 R6 1.84800 0.00006 -0.00019 0.00017 -0.00002 1.84798 R7 2.55198 0.00005 -0.00001 0.00008 0.00007 2.55205 R8 2.54308 -0.00004 0.00002 -0.00008 -0.00006 2.54302 R9 2.73306 0.00002 0.00003 0.00002 0.00006 2.73312 R10 2.49787 -0.00001 -0.00001 -0.00000 -0.00001 2.49785 R11 2.56657 0.00000 0.00001 0.00000 0.00001 2.56658 R12 2.49887 0.00005 -0.00002 0.00008 0.00006 2.49893 R13 2.46632 -0.00003 -0.00004 -0.00004 -0.00008 2.46624 R14 2.60524 0.00001 0.00002 0.00001 0.00003 2.60527 R15 2.19815 -0.00000 0.00001 -0.00000 0.00000 2.19815 R16 2.04456 0.00001 -0.00001 0.00002 0.00001 2.04458 R17 2.04288 0.00000 -0.00000 0.00002 0.00001 2.04289 R18 2.93702 -0.00001 -0.00003 -0.00003 -0.00006 2.93696 R19 2.06185 0.00001 0.00001 0.00000 0.00001 2.06186 R20 2.06220 0.00000 -0.00000 0.00002 0.00001 2.06222 R21 2.95935 0.00003 -0.00002 0.00011 0.00008 2.95943 R22 2.88193 -0.00001 -0.00006 -0.00002 -0.00008 2.88186 R23 2.89977 -0.00001 -0.00002 -0.00000 -0.00003 2.89975 R24 2.84285 -0.00001 -0.00000 -0.00005 -0.00005 2.84280 R25 2.06619 -0.00001 -0.00001 -0.00002 -0.00003 2.06616 R26 2.06449 -0.00001 -0.00000 -0.00002 -0.00002 2.06447 R27 2.06540 0.00001 -0.00000 0.00003 0.00003 2.06543 R28 2.06492 -0.00001 0.00001 -0.00002 -0.00002 2.06491 R29 2.59251 -0.00000 0.00000 -0.00001 -0.00001 2.59250 R30 2.04205 -0.00000 0.00000 -0.00001 -0.00000 2.04204 R31 2.77687 -0.00001 0.00002 -0.00003 -0.00001 2.77686 R32 2.70041 0.00001 -0.00001 0.00003 0.00002 2.70043 R33 2.65175 -0.00002 0.00000 -0.00005 -0.00005 2.65171 R34 2.65064 -0.00002 0.00003 -0.00005 -0.00003 2.65062 R35 2.61762 0.00002 -0.00000 0.00003 0.00003 2.61765 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.65115 -0.00003 0.00001 -0.00007 -0.00006 2.65109 R38 2.04969 -0.00000 0.00000 -0.00001 -0.00001 2.04967 R39 2.64926 -0.00001 0.00001 -0.00003 -0.00001 2.64924 R40 2.61949 0.00001 -0.00001 0.00003 0.00002 2.61951 R41 2.04995 -0.00001 0.00000 -0.00002 -0.00002 2.04993 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63801 0.00000 0.00001 0.00000 0.00001 2.63802 R44 2.63951 0.00002 -0.00003 0.00004 0.00001 2.63952 R45 2.62041 -0.00002 -0.00001 -0.00004 -0.00005 2.62037 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.61983 -0.00000 0.00001 -0.00001 0.00000 2.61983 R48 2.62937 -0.00001 -0.00001 -0.00001 -0.00002 2.62935 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61853 0.00002 0.00001 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0.98902 D63 2.36426 -0.00000 -0.00135 0.00000 -0.00134 2.36292 D64 -0.80577 -0.00001 -0.00137 -0.00008 -0.00145 -0.80722 D65 -1.76775 0.00000 -0.00139 0.00006 -0.00133 -1.76907 D66 1.34540 -0.00000 -0.00142 -0.00002 -0.00143 1.34397 D67 0.30386 0.00000 -0.00144 0.00012 -0.00132 0.30254 D68 -2.86618 -0.00000 -0.00147 0.00004 -0.00143 -2.86761 D69 -0.01323 0.00001 0.00003 0.00019 0.00022 -0.01301 D70 -3.13964 0.00001 0.00019 -0.00001 0.00018 -3.13946 D71 3.10347 0.00000 0.00010 0.00010 0.00020 3.10367 D72 -0.02293 -0.00000 0.00026 -0.00010 0.00015 -0.02278 D73 2.86561 0.00001 0.00059 0.00049 0.00109 2.86669 D74 -0.27704 0.00001 0.00055 0.00051 0.00106 -0.27598 D75 -0.29196 0.00001 0.00043 0.00070 0.00113 -0.29082 D76 2.84858 0.00001 0.00038 0.00072 0.00111 2.84969 D77 3.13034 0.00000 -0.00009 0.00013 0.00004 3.13038 D78 -0.02998 0.00000 -0.00004 0.00012 0.00008 -0.02991 D79 -0.01021 0.00000 -0.00004 0.00011 0.00007 -0.01014 D80 3.11265 0.00000 0.00000 0.00010 0.00010 3.11275 D81 -3.13353 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0.00000 -0.00001 0.00002 0.00001 3.13765 D100 0.00482 0.00000 -0.00006 0.00004 -0.00002 0.00481 D101 -3.12910 0.00000 -0.00012 0.00015 0.00004 -3.12907 D102 0.01308 0.00000 -0.00010 0.00018 0.00008 0.01315 D103 0.00039 -0.00000 0.00001 -0.00008 -0.00007 0.00031 D104 -3.14062 -0.00000 0.00003 -0.00006 -0.00003 -3.14065 D105 -0.00980 0.00000 0.00027 -0.00017 0.00009 -0.00971 D106 3.12957 -0.00000 0.00011 -0.00011 -0.00000 3.12957 D107 -3.13898 0.00001 0.00013 0.00007 0.00020 -3.13878 D108 0.00039 0.00000 -0.00003 0.00013 0.00011 0.00050 D109 3.14077 0.00000 -0.00000 -0.00001 -0.00002 3.14076 D110 -0.00092 0.00000 -0.00001 0.00000 -0.00001 -0.00093 D111 -0.00141 -0.00000 -0.00002 -0.00004 -0.00006 -0.00147 D112 3.14008 -0.00000 -0.00002 -0.00003 -0.00005 3.14003 D113 -3.14104 0.00000 0.00001 0.00005 0.00006 -3.14098 D114 0.00053 0.00000 -0.00002 0.00003 0.00002 0.00054 D115 0.00066 0.00000 0.00001 0.00004 0.00005 0.00071 D116 -3.14096 -0.00000 -0.00001 0.00002 0.00001 -3.14095 D117 0.00012 -0.00000 -0.00002 0.00000 -0.00002 0.00010 D118 -3.14078 -0.00000 -0.00005 -0.00003 -0.00008 -3.14086 D119 -3.14145 0.00000 0.00000 0.00003 0.00003 -3.14142 D120 0.00084 -0.00000 -0.00002 -0.00001 -0.00003 0.00081 D121 3.13875 -0.00001 -0.00013 -0.00003 -0.00016 3.13860 D122 -0.00065 -0.00000 0.00003 -0.00009 -0.00006 -0.00072 D123 -0.00352 -0.00001 -0.00010 0.00000 -0.00010 -0.00361 D124 3.14026 0.00000 0.00006 -0.00006 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.005656 0.000006 NO RMS Displacement 0.000994 0.000004 NO Predicted change in Energy=-1.243088D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.978551 6.698791 2 9 0 -1.993390 10.817198 2.789883 3 9 0 2.391447 9.345433 -0.041431 4 8 0 1.083898 8.428614 4.480494 5 7 0 1.110598 11.214705 5.090985 6 7 0 2.125227 10.941176 5.939234 7 7 0 2.680709 12.651911 4.566666 8 7 0 -0.489106 7.380030 6.492154 9 7 0 3.765981 4.199413 11.972424 10 6 0 3.039249 11.827908 5.585051 11 6 0 1.459277 12.232368 4.282462 12 6 0 -0.109946 10.439120 5.114174 13 6 0 -0.053193 9.196434 4.182526 14 6 0 -1.352352 8.344408 4.379501 15 6 0 -1.369289 7.119286 3.455696 16 6 0 -1.475165 7.895382 5.810007 17 6 0 -2.183637 7.276770 8.053902 18 6 0 -0.863889 7.030120 7.771908 19 6 0 2.981037 4.681683 11.262252 20 6 0 0.123799 6.433573 8.681793 21 6 0 -0.109290 6.365426 10.063842 22 6 0 0.821229 5.789536 10.913119 23 6 0 2.016305 5.273611 10.389918 24 6 0 2.264819 5.343113 9.011954 25 6 0 1.324486 5.918407 8.171529 26 6 0 0.071848 9.646100 2.730690 27 6 0 1.188425 9.285007 1.974632 28 6 0 1.303106 9.709599 0.659590 29 6 0 0.339188 10.493177 0.044084 30 6 0 -0.779385 10.860541 0.785578 31 6 0 -0.891923 10.436154 2.099868 32 1 0 3.996755 11.884806 6.085598 33 1 0 0.801302 12.633105 3.524072 34 1 0 0.898707 7.980859 5.329919 35 1 0 -2.210809 8.979169 4.143753 36 1 0 -2.733845 7.068636 8.960354 37 1 0 -1.018356 6.781032 10.485901 38 1 0 0.632990 5.744282 11.980341 39 1 0 3.188872 4.944151 8.607353 40 1 0 1.512105 5.965463 7.104726 41 1 0 1.961113 8.672354 2.421806 42 1 0 0.462318 10.806127 -0.986606 43 1 0 -1.565948 11.471724 0.356910 44 1 0 -0.941950 11.087897 4.836076 45 1 0 -0.252141 10.115131 6.146502 46 1 0 -0.489519 6.497047 3.635451 47 1 0 -2.264595 6.519226 3.637232 48 1 0 -1.370922 7.427248 2.407290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927725 0.000000 3 F 8.717558 5.423027 0.000000 4 O 4.639074 4.246551 4.795628 0.000000 5 N 5.447229 3.884305 5.610388 2.852318 0.000000 6 N 5.938818 5.186211 6.195613 3.086301 1.350487 7 N 7.633211 5.326380 5.678999 4.515912 2.192195 8 N 2.556060 5.271034 7.405952 2.760552 4.384868 9 N 9.349113 12.699783 13.141673 9.011588 10.179371 10 C 7.219069 5.844822 6.183820 4.074143 2.083221 11 C 6.596381 4.018881 5.281987 3.827358 1.345706 12 C 4.088959 3.015399 5.833814 2.422591 1.446306 13 C 4.036873 2.886294 4.882651 1.404033 2.500625 14 C 2.848719 3.008738 5.879007 2.439796 3.848498 15 C 3.715358 3.808853 5.597210 2.963558 5.059295 16 C 1.737224 4.233995 7.161890 2.932702 4.268615 17 C 1.714681 6.346709 9.526026 4.977225 5.927748 18 C 2.543200 6.359112 8.775315 4.072231 5.347589 19 C 8.188761 11.583200 12.242199 7.976896 9.179514 20 C 3.982840 7.642856 9.471842 4.748988 6.060272 21 C 4.699327 8.733762 10.828235 6.070768 7.052159 22 C 6.073850 9.959238 11.623775 6.957901 7.963255 23 C 6.764576 10.225925 11.204174 6.763484 8.012216 24 C 6.297022 9.317303 9.899413 5.607943 7.154148 25 C 4.981678 7.998035 8.963014 4.470208 6.130765 26 C 5.268019 2.374907 3.627064 2.359732 3.018363 27 C 6.424919 3.624388 2.348494 2.650223 3.666258 28 C 7.595358 4.078211 1.344818 4.035875 4.683980 29 C 7.844069 3.617364 2.352956 4.949622 5.156248 30 C 6.931886 2.343699 3.610218 4.799844 4.715294 31 C 5.611561 1.354454 4.068827 3.688016 3.682800 32 H 8.006735 6.919780 6.823922 4.796494 3.125410 33 H 6.777352 3.412749 5.103937 4.321152 2.136057 34 H 4.099500 4.781300 5.739489 0.977907 3.249577 35 H 2.845876 2.293161 6.231426 3.357320 4.114197 36 H 2.448730 7.257734 10.605874 6.041013 6.851398 37 H 4.423531 8.744714 11.359033 6.572588 7.300344 38 H 6.770219 10.821131 12.672153 7.978512 8.810044 39 H 7.122252 9.756612 9.736972 5.796840 7.483576 40 H 4.926078 7.378733 7.953930 3.624509 5.636569 41 H 6.560903 4.513748 2.589549 2.251024 3.783047 42 H 8.877524 4.504719 2.597792 5.994006 6.125709 43 H 7.374310 2.555478 4.510074 5.769415 5.444394 44 H 4.151204 2.316400 6.159366 3.361887 2.072200 45 H 3.497472 3.846002 6.772851 2.721198 2.044562 46 H 4.208251 4.651916 5.471081 2.630721 5.189919 47 H 3.463241 4.389090 6.572574 3.945790 5.962621 48 H 4.611246 3.467795 4.881709 3.365569 5.263554 6 7 8 9 10 6 N 0.000000 7 N 2.262547 0.000000 8 N 4.452215 6.445771 0.000000 9 N 9.194717 11.290163 7.632526 0.000000 10 C 1.321808 1.358175 5.749412 9.976001 0.000000 11 C 2.203534 1.322378 5.676630 11.357146 2.087256 12 C 2.434909 3.603327 3.376480 10.049494 3.473887 13 C 3.297826 4.422907 2.970475 10.011934 4.295920 14 C 4.611889 5.903828 2.477604 10.051407 5.733609 15 C 5.743382 6.945982 3.172190 10.364908 6.792678 16 C 4.717667 6.437526 1.305076 8.894109 5.991268 17 C 6.038708 8.044551 2.306763 7.760341 7.354360 18 C 5.252606 7.378501 1.378648 6.862429 6.560152 19 C 8.261246 10.413722 6.486664 1.163213 9.127023 20 C 5.643210 7.882879 2.462915 5.393071 6.869389 21 C 6.553087 8.804711 3.732377 4.832392 7.733795 22 C 7.278690 9.530336 4.877661 3.510297 8.352835 23 C 7.207062 9.422898 5.089858 2.592218 8.190969 24 C 6.387441 8.564583 4.252356 3.510828 7.375363 25 C 5.554505 7.757219 2.871543 4.833491 6.674764 26 C 4.023474 4.383133 4.427003 11.345601 4.659735 27 C 4.397563 4.503509 5.181800 11.509253 4.788217 28 C 5.483366 5.081361 6.531288 12.822173 5.635742 29 C 6.176037 5.531419 7.208007 13.915448 6.306675 30 C 5.916371 5.429354 6.690533 13.790450 6.209082 31 C 4.909070 4.874255 5.366035 12.572206 5.434849 32 H 2.101066 2.151181 6.370341 9.683658 1.081944 33 H 3.232400 2.149308 6.170046 12.300046 3.147123 34 H 3.261761 5.057352 1.907305 8.163545 4.409852 35 H 5.086691 6.131463 3.322121 10.947884 6.144571 36 H 6.909002 8.932796 3.350795 7.717042 8.208042 37 H 6.918171 9.120726 4.072950 5.635990 8.121173 38 H 8.107370 10.337847 5.835664 3.493181 9.148788 39 H 6.649398 8.717508 4.892351 3.494480 7.519495 40 H 5.147038 7.246790 2.526082 5.647422 6.245785 41 H 4.188888 4.577676 4.923556 10.699488 4.596304 42 H 7.123956 6.258354 8.281014 14.916411 7.132410 43 H 6.713315 6.094996 7.452702 14.704970 6.976257 44 H 3.262830 3.955045 4.086067 10.979221 4.118073 45 H 2.525309 4.187211 2.767021 9.224012 3.752609 46 H 5.647530 6.985689 2.990052 9.638128 6.683653 47 H 6.642544 7.932824 3.470436 10.546317 7.752861 48 H 6.086491 6.955265 4.179228 11.326892 6.993824 11 12 13 14 15 11 C 0.000000 12 C 2.523876 0.000000 13 C 3.393295 1.554174 0.000000 14 C 4.799052 2.543842 1.566065 0.000000 15 C 5.901520 3.918902 2.564163 1.534480 0.000000 16 C 5.454704 2.969614 2.522584 1.504345 2.481193 17 C 7.214744 4.789848 4.817826 3.915624 4.672416 18 C 6.681072 4.387853 4.270106 3.670746 4.346616 19 C 10.394522 8.972242 8.928161 8.919982 9.263346 20 C 7.400246 5.369072 5.282814 4.933561 5.478285 21 C 8.384854 6.410476 6.527452 6.146000 6.769306 22 C 9.267297 7.490892 7.594237 7.344384 7.885415 23 C 9.275538 7.683547 7.629094 7.543392 7.934243 24 C 8.395168 6.841161 6.598836 6.599343 6.872667 25 C 7.416813 5.642859 5.343744 5.237406 5.562160 26 C 3.319900 2.518517 1.525013 2.537977 2.997882 27 C 3.753182 3.588101 2.534612 3.622660 3.664122 28 C 4.417460 4.729930 3.809720 4.770004 4.655064 29 C 4.716273 5.090232 4.354563 5.125852 5.093244 30 C 4.372838 4.400283 3.851735 4.424421 4.634059 31 C 3.676716 3.114087 2.564730 3.127958 3.614935 32 H 3.132234 4.460792 5.220259 6.637629 7.643362 33 H 1.081053 2.858736 3.602004 4.874721 5.926073 34 H 4.414378 2.665891 1.923603 2.470370 3.065751 35 H 4.906330 2.736201 2.168873 1.093365 2.154238 36 H 8.131979 5.747878 5.877164 4.951801 5.671494 37 H 8.621972 6.562184 6.818962 6.312196 7.047082 38 H 10.101256 8.350910 8.555356 8.274963 8.863935 39 H 8.649525 7.299258 6.940604 7.075252 7.214403 40 H 6.873286 5.158192 4.629102 4.614254 4.790529 41 H 4.048158 3.828785 2.726210 3.862533 3.817397 42 H 5.548978 6.138542 5.438455 6.176422 6.056535 43 H 5.014032 5.081120 4.701139 5.099703 5.346481 44 H 2.717019 1.091092 2.189669 2.811338 4.223499 45 H 3.299437 1.091278 2.177334 2.732803 4.178941 46 H 6.091826 4.227368 2.788613 2.170446 1.092470 47 H 6.850075 4.710566 3.514980 2.171276 1.092978 48 H 5.883492 4.241303 2.831588 2.175120 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433039 0.000000 18 C 2.229662 1.371893 0.000000 19 C 7.740322 6.610737 5.699221 0.000000 20 C 3.597322 2.535643 1.469451 4.229858 0.000000 21 C 4.722446 3.028750 2.502838 3.717700 1.403223 22 C 5.979110 4.406382 3.774370 2.452347 2.424873 23 C 6.327688 5.206643 4.270224 1.429005 2.800854 24 C 5.545632 4.944255 3.764641 2.452407 2.425300 25 C 4.162123 3.763763 2.486883 3.718362 1.402646 26 C 3.865289 6.248002 5.756114 10.290597 6.763036 27 C 4.871947 7.236113 6.550185 10.519693 7.365467 28 C 6.126742 8.529472 7.903199 11.853770 8.745219 29 C 6.579232 8.992614 8.553329 12.907368 9.546560 30 C 5.875471 8.224589 7.967941 12.731056 9.097472 31 C 4.534404 6.862999 6.616184 11.491869 7.770076 32 H 6.777415 7.956472 7.073717 8.928293 7.173280 33 H 5.731825 7.623617 7.225678 11.307334 8.092916 34 H 2.423440 4.173328 3.158158 7.100228 3.772219 35 H 2.119473 4.264758 4.333185 9.802891 5.703004 36 H 3.491772 1.080603 2.215992 6.607280 2.940583 37 H 4.828503 2.741944 2.729773 4.583136 2.163343 38 H 6.866191 5.069402 4.648111 2.675461 3.408052 39 H 6.187742 5.883134 4.634016 2.675925 3.408605 40 H 3.784794 4.034721 2.687745 4.592481 2.152594 41 H 4.887903 7.130716 6.269064 9.752907 6.897484 42 H 7.643312 10.059236 9.629570 13.924342 10.616579 43 H 6.521866 8.787654 8.671963 13.627407 9.876329 44 H 3.380091 5.140125 5.009068 9.885604 6.130913 45 H 2.556619 3.927486 3.540265 8.133063 4.485856 46 H 2.766864 4.795906 4.187433 8.573704 5.083872 47 H 2.690345 4.481898 4.395286 9.435791 5.582057 48 H 3.436350 5.706784 5.403141 10.241486 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385202 0.000000 23 C 2.411750 1.402898 0.000000 24 C 2.790696 2.428513 1.401918 0.000000 25 C 2.415862 2.790374 2.411561 1.386183 0.000000 26 C 8.035594 9.076718 9.031244 7.923327 6.713236 27 C 8.697318 9.604670 9.359152 8.137632 7.053654 28 C 10.080592 10.987900 10.717553 9.473811 8.414442 29 C 10.845969 11.852954 11.708668 10.519217 9.378417 30 C 10.331567 11.438712 11.457444 10.362551 9.132537 31 C 8.978209 10.109368 10.189925 9.147733 7.885910 32 H 7.946672 8.398883 8.133711 7.372714 6.862218 33 H 9.103932 10.071387 10.137960 9.241360 8.182894 34 H 5.102520 5.998334 5.846521 4.730893 3.536911 35 H 6.804079 8.074114 8.403227 7.546624 6.171673 36 H 2.932657 4.252991 5.275385 5.288359 4.291307 37 H 1.085018 2.132991 3.389793 3.875484 3.404313 38 H 2.147037 1.084641 2.159753 3.411030 3.874988 39 H 3.875468 3.411299 2.158934 1.084779 2.148267 40 H 3.397832 3.874547 3.394903 2.142759 1.084198 41 H 8.246769 9.039489 8.662870 7.389596 6.406936 42 H 11.923044 12.918918 12.745545 11.535369 10.416553 43 H 11.064388 12.223723 12.325194 11.275835 10.013102 44 H 7.093984 8.252992 8.567518 7.792553 6.556341 45 H 5.424598 6.525606 6.825889 6.108852 4.919246 46 H 6.440971 7.428531 7.307446 6.150181 4.919496 47 H 6.780142 7.936831 8.091751 7.126463 5.813978 48 H 7.832113 8.935142 8.934978 7.822010 6.539747 26 27 28 29 30 26 C 0.000000 27 C 1.395978 0.000000 28 C 2.410287 1.386639 0.000000 29 C 2.829640 2.430617 1.386355 0.000000 30 C 2.446002 2.787191 2.382710 1.391393 0.000000 31 C 1.396773 2.380896 2.724047 2.396901 1.385686 32 H 5.627797 5.616557 6.436524 7.198217 7.207693 33 H 3.175493 3.709501 4.123586 4.111346 3.624901 34 H 3.195735 3.611466 4.996405 5.879189 5.635566 35 H 2.766237 4.043935 5.002051 5.059841 4.106808 36 H 7.302325 8.312449 9.600747 10.033489 9.220923 37 H 8.339093 9.142290 10.512949 11.164878 10.525957 38 H 10.054607 10.628239 12.013834 12.849614 12.389255 39 H 8.146124 8.175439 9.456878 10.594431 10.579740 40 H 5.895221 6.118987 7.456676 8.469274 8.315308 41 H 2.147769 1.082753 2.148083 3.405819 3.869850 42 H 3.913619 3.407340 2.149245 1.084167 2.164584 43 H 3.413225 3.871088 3.380557 2.164476 1.084427 44 H 2.745763 3.997095 4.937916 4.995818 4.060129 45 H 3.463052 4.490972 5.717469 6.142645 5.438118 46 H 3.324194 3.653291 4.731781 5.436335 5.219759 47 H 4.007259 4.726216 5.636783 5.956735 5.402295 48 H 2.666360 3.191976 3.926067 4.231919 3.842833 31 32 33 34 35 31 C 0.000000 32 H 6.471770 0.000000 33 H 3.118006 4.163206 0.000000 34 H 4.434869 5.040808 4.991389 0.000000 35 H 2.835442 7.123716 4.775779 3.474579 0.000000 36 H 7.861242 8.761317 8.544808 5.216095 5.208008 37 H 9.148850 8.400150 9.274965 5.630175 6.817374 38 H 11.043676 9.152538 10.908378 7.021467 8.942248 39 H 9.442581 7.428635 9.521568 5.020759 8.084655 40 H 7.128466 6.500056 7.601564 2.754636 5.631152 41 H 3.369636 5.280820 4.271733 3.172379 4.523733 42 H 3.390747 7.979464 4.878419 6.933330 6.066627 43 H 2.136497 7.995759 4.121116 6.556789 4.579177 44 H 2.813202 5.156275 2.673565 3.644940 2.556570 45 H 4.109455 4.603104 3.785111 2.558589 3.022878 46 H 4.246941 7.426831 6.271351 2.645769 3.063028 47 H 4.426063 8.601653 6.840471 3.874021 2.512125 48 H 3.062264 7.887441 5.750366 3.741586 2.475717 36 37 38 39 40 36 H 0.000000 37 H 2.313636 0.000000 38 H 4.712729 2.456653 0.000000 39 H 6.302112 4.960226 4.306946 0.000000 40 H 4.763238 4.301248 4.959172 2.472349 0.000000 41 H 8.207749 8.802497 10.084796 7.325836 5.427578 42 H 11.096229 12.247947 13.920960 11.568963 9.487030 43 H 9.735010 11.175819 13.143176 11.545013 9.237226 44 H 6.031171 7.104608 9.059536 8.308540 6.116248 45 H 4.832986 5.525730 7.343124 6.680973 4.609827 46 H 5.806747 6.876699 8.453631 6.376664 4.040414 47 H 5.371935 6.966056 8.865891 7.544751 5.156902 48 H 6.702896 8.112082 9.924281 8.086920 5.702155 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953829 2.522284 0.000000 44 H 4.482334 5.996247 4.538681 0.000000 45 H 4.566558 7.202024 6.089811 1.771814 0.000000 46 H 3.494351 6.390429 6.054333 4.766771 4.410472 47 H 4.895898 6.869749 5.981292 4.905035 4.824618 48 H 3.557099 5.127974 4.538709 4.413997 4.738997 46 47 48 46 H 0.000000 47 H 1.775216 0.000000 48 H 1.774973 1.770851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293240 0.0722030 0.0655524 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1317974595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.002018 0.000370 -0.000174 Rot= 1.000000 -0.000006 -0.000022 0.000049 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 42. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2422 2242. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986260 A.U. after 7 cycles NFock= 7 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 -0.000001291 -0.000006385 0.000012360 2 9 0.000009677 -0.000006331 -0.000000898 3 9 0.000007119 -0.000000925 -0.000007020 4 8 0.000022456 0.000000002 -0.000033012 5 7 0.000002342 0.000020257 -0.000004366 6 7 0.000001505 0.000007342 0.000027708 7 7 -0.000007171 0.000028296 0.000010588 8 7 -0.000005826 0.000007976 -0.000016280 9 7 -0.000001122 0.000006449 -0.000004286 10 6 -0.000003998 -0.000034182 -0.000022742 11 6 0.000008278 -0.000024438 -0.000007400 12 6 0.000002884 -0.000013034 -0.000005290 13 6 0.000005797 0.000028721 -0.000017518 14 6 -0.000010827 -0.000022771 -0.000006251 15 6 0.000004009 0.000003290 0.000004252 16 6 0.000002756 0.000000325 0.000008175 17 6 -0.000002097 0.000020287 -0.000014946 18 6 0.000003795 -0.000014029 0.000018542 19 6 -0.000000765 -0.000015938 0.000003640 20 6 0.000001674 0.000003575 -0.000011700 21 6 -0.000004452 -0.000003551 -0.000006320 22 6 0.000003593 0.000000074 -0.000002056 23 6 -0.000002358 0.000004892 0.000000484 24 6 -0.000001935 0.000001576 -0.000004283 25 6 0.000001269 0.000005255 0.000005135 26 6 -0.000003281 0.000004853 0.000005349 27 6 0.000006373 0.000000671 -0.000003845 28 6 -0.000013810 0.000002458 0.000010685 29 6 0.000005733 0.000001344 -0.000001897 30 6 0.000000315 0.000001177 -0.000000124 31 6 -0.000013748 0.000010794 0.000003444 32 1 -0.000000068 0.000000758 -0.000000486 33 1 -0.000001610 0.000000643 0.000000610 34 1 -0.000003193 -0.000025919 0.000052051 35 1 -0.000001347 0.000004177 0.000003893 36 1 -0.000002008 0.000000600 -0.000000195 37 1 0.000000759 -0.000005337 0.000003991 38 1 -0.000001289 -0.000001082 -0.000000454 39 1 -0.000000624 -0.000001155 -0.000001518 40 1 0.000001004 -0.000004822 -0.000000532 41 1 -0.000002294 -0.000000086 -0.000001636 42 1 -0.000000944 0.000000514 0.000000842 43 1 0.000000322 0.000001152 -0.000000715 44 1 0.000000042 0.000002206 0.000001352 45 1 -0.000000160 0.000003588 0.000003038 46 1 -0.000001878 0.000001798 -0.000001381 47 1 -0.000001802 0.000000946 -0.000001054 48 1 -0.000001802 0.000003992 0.000002070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052051 RMS 0.000010358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057730 RMS 0.000006130 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= -9.90D-08 DEPred=-1.24D-07 R= 7.96D-01 Trust test= 7.96D-01 RLast= 4.88D-03 DXMaxT set to 7.56D-02 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00170 0.00304 0.00322 0.00603 0.00808 Eigenvalues --- 0.00948 0.01063 0.01302 0.01564 0.01616 Eigenvalues --- 0.01792 0.01874 0.02055 0.02068 0.02082 Eigenvalues --- 0.02130 0.02137 0.02166 0.02172 0.02174 Eigenvalues --- 0.02175 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02234 0.02246 0.02255 0.02260 0.02266 Eigenvalues --- 0.02369 0.02475 0.02505 0.03059 0.03735 Eigenvalues --- 0.04370 0.04611 0.04819 0.05190 0.05462 Eigenvalues --- 0.05542 0.05605 0.05940 0.06159 0.06574 Eigenvalues --- 0.06956 0.08300 0.08526 0.09595 0.12688 Eigenvalues --- 0.15251 0.15712 0.15822 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16014 0.16034 0.16178 0.16788 0.18209 Eigenvalues --- 0.18959 0.19299 0.20588 0.22028 0.22310 Eigenvalues --- 0.22324 0.22884 0.23263 0.23400 0.23724 Eigenvalues --- 0.23966 0.24560 0.24795 0.24972 0.24992 Eigenvalues --- 0.25020 0.25060 0.25232 0.25808 0.26772 Eigenvalues --- 0.27594 0.28208 0.29154 0.29686 0.30608 Eigenvalues --- 0.31112 0.33230 0.33883 0.34462 0.34500 Eigenvalues --- 0.34540 0.34617 0.34702 0.34794 0.35322 Eigenvalues --- 0.35414 0.35447 0.35465 0.35488 0.35493 Eigenvalues --- 0.35669 0.35824 0.35881 0.35992 0.36304 Eigenvalues --- 0.38963 0.39938 0.40977 0.41624 0.42342 Eigenvalues --- 0.42948 0.43235 0.45373 0.46360 0.46465 Eigenvalues --- 0.46735 0.46771 0.46881 0.47367 0.47603 Eigenvalues --- 0.47718 0.47999 0.49772 0.51155 0.52211 Eigenvalues --- 0.52925 0.53985 0.54941 0.56986 0.59421 Eigenvalues --- 0.62780 0.66588 1.25877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.08415689D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08735 0.07670 -0.12711 -0.07225 0.00166 RFO-DIIS coefs: -0.05562 0.04156 0.02671 0.00388 0.01712 Iteration 1 RMS(Cart)= 0.00040729 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00006 -0.00000 0.00005 3.28293 R2 3.24028 -0.00001 0.00002 -0.00005 -0.00004 3.24024 R3 2.55955 -0.00001 -0.00001 -0.00002 -0.00002 2.55952 R4 2.54134 0.00001 0.00001 0.00001 0.00003 2.54137 R5 2.65324 0.00003 -0.00000 0.00007 0.00007 2.65330 R6 1.84798 0.00006 -0.00005 0.00013 0.00008 1.84805 R7 2.55205 0.00000 0.00002 0.00001 0.00003 2.55208 R8 2.54302 -0.00001 -0.00002 -0.00001 -0.00003 2.54299 R9 2.73312 -0.00000 0.00000 0.00002 0.00002 2.73314 R10 2.49785 -0.00001 -0.00001 -0.00001 -0.00001 2.49784 R11 2.56658 0.00001 0.00001 0.00001 0.00002 2.56660 R12 2.49893 -0.00000 0.00001 0.00001 0.00001 2.49894 R13 2.46624 -0.00001 -0.00003 -0.00001 -0.00004 2.46619 R14 2.60527 0.00000 0.00002 0.00000 0.00002 2.60529 R15 2.19815 -0.00001 0.00000 -0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 0.00000 2.04458 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00001 -0.00005 0.00004 -0.00002 2.93695 R19 2.06186 0.00000 0.00000 -0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R21 2.95943 0.00002 -0.00002 0.00012 0.00009 2.95953 R22 2.88186 0.00000 -0.00007 0.00006 -0.00002 2.88184 R23 2.89975 -0.00001 -0.00001 -0.00002 -0.00003 2.89971 R24 2.84280 -0.00001 -0.00002 0.00000 -0.00002 2.84278 R25 2.06616 0.00000 0.00000 -0.00001 -0.00001 2.06615 R26 2.06447 -0.00000 -0.00001 -0.00000 -0.00001 2.06446 R27 2.06543 0.00000 0.00001 -0.00000 0.00001 2.06544 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00001 2.06490 R29 2.59250 0.00000 -0.00001 0.00001 0.00001 2.59251 R30 2.04204 0.00000 -0.00000 0.00001 0.00000 2.04205 R31 2.77686 -0.00001 0.00001 -0.00003 -0.00002 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 0.00000 2.70043 R33 2.65171 -0.00000 -0.00002 0.00001 -0.00001 2.65170 R34 2.65062 -0.00000 -0.00001 0.00001 0.00000 2.65062 R35 2.61765 -0.00000 0.00001 -0.00001 0.00001 2.61766 R36 2.05039 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R37 2.65109 -0.00000 -0.00002 0.00001 -0.00002 2.65108 R38 2.04967 0.00000 -0.00001 0.00000 -0.00000 2.04967 R39 2.64924 0.00000 -0.00001 0.00001 0.00000 2.64924 R40 2.61951 -0.00000 0.00001 -0.00001 -0.00000 2.61950 R41 2.04993 0.00000 -0.00001 0.00000 -0.00000 2.04993 R42 2.04884 0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63802 0.00000 0.00000 0.00001 0.00001 2.63803 R44 2.63952 0.00000 -0.00002 0.00003 0.00001 2.63953 R45 2.62037 -0.00000 -0.00002 0.00000 -0.00002 2.62035 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.61983 -0.00000 0.00001 -0.00001 0.00000 2.61983 R48 2.62935 0.00000 -0.00001 -0.00000 -0.00001 2.62934 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00001 0.00000 0.00002 2.61859 R51 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 -0.00002 -0.00000 -0.00002 1.56433 A2 1.85601 0.00001 -0.00004 0.00009 0.00006 1.85607 A3 1.91333 0.00001 0.00000 0.00000 0.00001 1.91334 A4 2.11221 0.00000 -0.00003 0.00002 -0.00000 2.11220 A5 2.25728 -0.00001 0.00002 -0.00003 -0.00001 2.25728 A6 1.78784 -0.00001 -0.00000 -0.00001 -0.00001 1.78783 A7 1.78493 -0.00001 -0.00000 -0.00001 -0.00002 1.78491 A8 1.96062 -0.00000 0.00003 -0.00002 0.00000 1.96062 A9 2.01017 0.00001 0.00000 0.00001 0.00001 2.01018 A10 2.12149 -0.00000 0.00001 0.00000 0.00001 2.12150 A11 2.15150 -0.00001 -0.00001 -0.00002 -0.00003 2.15147 A12 1.92850 0.00000 0.00000 0.00001 0.00001 1.92851 A13 2.14613 -0.00000 -0.00001 -0.00002 -0.00003 2.14610 A14 2.20849 0.00000 0.00000 0.00001 0.00001 2.20851 A15 1.96964 -0.00001 -0.00000 0.00003 0.00003 1.96967 A16 1.89712 -0.00000 -0.00003 -0.00002 -0.00005 1.89707 A17 1.85911 0.00000 -0.00000 -0.00000 -0.00001 1.85910 A18 1.92890 -0.00000 -0.00001 -0.00002 -0.00004 1.92886 A19 1.91181 0.00001 0.00003 0.00004 0.00007 1.91188 A20 1.89472 -0.00000 0.00003 -0.00004 -0.00001 1.89471 A21 1.91731 0.00000 0.00000 0.00001 0.00001 1.91732 A22 1.92584 -0.00000 -0.00005 -0.00002 -0.00008 1.92576 A23 1.87222 0.00001 -0.00001 0.00007 0.00006 1.87229 A24 1.90639 0.00000 0.00000 -0.00001 -0.00001 1.90638 A25 1.91550 -0.00001 0.00003 -0.00005 -0.00002 1.91548 A26 1.92643 0.00000 0.00003 -0.00000 0.00002 1.92645 A27 1.94745 -0.00000 -0.00003 0.00001 -0.00001 1.94743 A28 1.92807 -0.00001 -0.00011 0.00005 -0.00007 1.92800 A29 1.88427 0.00000 0.00006 -0.00003 0.00003 1.88430 A30 1.91057 0.00001 0.00005 0.00005 0.00009 1.91066 A31 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A32 1.89043 -0.00000 0.00004 -0.00009 -0.00005 1.89038 A33 1.92495 0.00000 0.00003 0.00002 0.00006 1.92501 A34 1.92557 0.00000 -0.00001 0.00001 -0.00001 1.92557 A35 1.93117 -0.00001 -0.00002 -0.00005 -0.00006 1.93111 A36 1.89613 0.00000 -0.00001 0.00002 0.00001 1.89615 A37 1.89610 0.00000 0.00001 0.00001 0.00001 1.89612 A38 1.88901 0.00000 -0.00000 -0.00001 -0.00001 1.88899 A39 1.98195 0.00001 -0.00001 0.00002 0.00001 1.98196 A40 2.14390 0.00001 -0.00005 0.00002 -0.00002 2.14388 A41 2.15702 -0.00001 0.00006 -0.00004 0.00001 2.15703 A42 1.92814 0.00001 0.00002 0.00001 0.00003 1.92817 A43 2.10551 -0.00000 0.00002 -0.00003 -0.00001 2.10549 A44 2.24927 -0.00000 -0.00004 0.00002 -0.00002 2.24925 A45 1.98962 -0.00001 -0.00002 0.00000 -0.00002 1.98960 A46 2.08874 -0.00000 0.00002 -0.00003 -0.00002 2.08873 A47 2.20472 0.00001 0.00001 0.00003 0.00004 2.20476 A48 2.11522 -0.00000 0.00003 -0.00002 0.00001 2.11523 A49 2.09349 0.00000 -0.00001 0.00001 0.00000 2.09349 A50 2.07448 -0.00000 -0.00002 0.00000 -0.00001 2.07446 A51 2.10884 0.00000 0.00001 -0.00000 0.00000 2.10885 A52 2.09866 0.00001 -0.00001 0.00004 0.00004 2.09869 A53 2.07553 -0.00001 -0.00000 -0.00004 -0.00004 2.07549 A54 2.09034 0.00000 0.00001 -0.00000 0.00000 2.09034 A55 2.09905 -0.00000 -0.00000 -0.00001 -0.00001 2.09903 A56 2.09376 0.00000 -0.00001 0.00002 0.00001 2.09377 A57 2.09413 0.00000 0.00001 -0.00001 0.00000 2.09413 A58 2.09541 0.00000 0.00000 -0.00000 -0.00000 2.09541 A59 2.09364 -0.00000 -0.00001 0.00001 -0.00000 2.09364 A60 2.09007 0.00000 0.00000 -0.00001 -0.00000 2.09007 A61 2.09368 0.00000 -0.00001 0.00002 0.00001 2.09368 A62 2.09943 -0.00000 0.00001 -0.00001 -0.00000 2.09943 A63 2.10896 0.00000 0.00001 0.00000 0.00001 2.10897 A64 2.08305 0.00000 -0.00004 0.00003 -0.00000 2.08304 A65 2.09115 -0.00000 0.00003 -0.00004 -0.00001 2.09114 A66 2.10009 0.00001 0.00002 -0.00001 0.00001 2.10010 A67 2.14143 -0.00001 -0.00003 0.00003 -0.00001 2.14142 A68 2.04160 -0.00000 0.00001 -0.00002 -0.00001 2.04159 A69 2.09506 -0.00000 -0.00001 0.00000 -0.00000 2.09506 A70 2.08689 0.00000 0.00003 -0.00001 0.00003 2.08691 A71 2.10123 0.00000 -0.00002 0.00000 -0.00002 2.10121 A72 2.06960 0.00000 -0.00001 0.00001 -0.00000 2.06960 A73 2.07637 -0.00000 0.00000 -0.00002 -0.00002 2.07635 A74 2.13722 0.00000 0.00001 0.00001 0.00002 2.13724 A75 2.06189 0.00000 -0.00001 0.00000 -0.00001 2.06188 A76 2.10164 0.00000 0.00001 0.00000 0.00001 2.10165 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00001 -0.00002 -0.00001 2.11911 A80 2.08132 0.00000 -0.00001 0.00002 0.00001 2.08133 A81 2.08308 -0.00001 -0.00001 0.00001 -0.00000 2.08307 A82 2.05226 0.00001 0.00001 -0.00001 0.00000 2.05226 A83 2.14784 -0.00000 -0.00000 0.00001 0.00000 2.14785 A84 3.14142 0.00000 -0.00007 0.00007 0.00000 3.14143 A85 3.14216 -0.00001 -0.00003 -0.00032 -0.00035 3.14181 D1 0.00103 0.00000 -0.00002 0.00003 0.00000 0.00103 D2 3.11667 0.00000 0.00012 -0.00005 0.00007 3.11674 D3 0.00673 -0.00000 0.00005 -0.00011 -0.00006 0.00667 D4 -3.11232 -0.00000 -0.00009 0.00006 -0.00003 -3.11235 D5 1.28199 -0.00000 0.00022 -0.00030 -0.00008 1.28190 D6 -0.82085 -0.00000 0.00025 -0.00028 -0.00004 -0.82089 D7 -2.92004 -0.00001 0.00025 -0.00031 -0.00006 -2.92010 D8 0.00151 -0.00001 0.00002 -0.00015 -0.00013 0.00138 D9 3.11680 -0.00001 -0.00016 -0.00014 -0.00030 3.11650 D10 -0.00215 -0.00000 -0.00007 -0.00006 -0.00013 -0.00229 D11 -3.13236 0.00000 0.00005 0.00008 0.00014 -3.13222 D12 -3.11460 -0.00000 0.00013 -0.00007 0.00005 -3.11455 D13 0.03838 0.00000 0.00025 0.00007 0.00032 0.03870 D14 -1.55433 -0.00000 0.00015 -0.00006 0.00008 -1.55425 D15 2.58267 -0.00000 0.00019 -0.00004 0.00015 2.58281 D16 0.54415 0.00000 0.00017 0.00001 0.00019 0.54433 D17 1.55522 -0.00001 -0.00007 -0.00005 -0.00012 1.55510 D18 -0.59096 -0.00000 -0.00003 -0.00003 -0.00006 -0.59102 D19 -2.62948 -0.00000 -0.00005 0.00003 -0.00002 -2.62950 D20 -0.00043 0.00001 0.00003 0.00032 0.00036 -0.00007 D21 3.13375 -0.00000 -0.00003 -0.00004 -0.00007 3.13368 D22 -0.00080 -0.00002 -0.00008 -0.00036 -0.00044 -0.00124 D23 -3.13484 -0.00000 -0.00001 0.00001 0.00000 -3.13484 D24 0.00174 0.00001 0.00009 0.00024 0.00032 0.00206 D25 3.13144 0.00000 -0.00004 0.00009 0.00004 3.13148 D26 -0.00855 0.00000 -0.00001 0.00007 0.00005 -0.00849 D27 -3.12397 -0.00000 -0.00016 0.00015 -0.00001 -3.12398 D28 0.01406 -0.00000 0.00006 -0.00016 -0.00010 0.01395 D29 -3.14158 -0.00000 0.00006 -0.00010 -0.00005 3.14156 D30 0.92925 0.00001 0.00023 0.00001 0.00025 0.92950 D31 3.04382 0.00000 0.00017 -0.00001 0.00016 3.04398 D32 -1.12520 -0.00000 0.00023 -0.00005 0.00017 -1.12502 D33 3.05764 0.00000 0.00018 -0.00000 0.00018 3.05782 D34 -1.11098 -0.00000 0.00012 -0.00003 0.00009 -1.11089 D35 1.00319 -0.00000 0.00018 -0.00007 0.00011 1.00329 D36 -1.13874 0.00000 0.00022 -0.00003 0.00019 -1.13855 D37 0.97583 0.00000 0.00016 -0.00006 0.00010 0.97593 D38 3.09000 -0.00000 0.00022 -0.00010 0.00011 3.09011 D39 -1.05800 -0.00000 0.00008 -0.00006 0.00002 -1.05798 D40 1.07163 0.00000 0.00004 0.00005 0.00009 1.07172 D41 3.13579 -0.00000 0.00006 -0.00005 0.00001 3.13580 D42 3.11581 -0.00000 0.00011 -0.00005 0.00006 3.11586 D43 -1.03775 -0.00000 0.00007 0.00005 0.00012 -1.03762 D44 1.02641 -0.00001 0.00009 -0.00005 0.00004 1.02646 D45 1.00830 0.00000 0.00005 0.00002 0.00007 1.00837 D46 3.13793 0.00001 0.00001 0.00012 0.00013 3.13806 D47 -1.08110 0.00000 0.00003 0.00002 0.00005 -1.08104 D48 -0.01070 -0.00000 -0.00001 -0.00007 -0.00008 -0.01078 D49 -3.13936 -0.00000 0.00003 -0.00008 -0.00005 -3.13941 D50 2.07163 0.00000 0.00000 -0.00004 -0.00004 2.07159 D51 -1.05704 0.00000 0.00004 -0.00005 -0.00001 -1.05704 D52 -2.10951 -0.00000 0.00004 -0.00009 -0.00004 -2.10955 D53 1.04502 -0.00000 0.00008 -0.00010 -0.00001 1.04501 D54 1.00844 -0.00000 0.00009 -0.00007 0.00002 1.00846 D55 3.10327 -0.00000 0.00010 -0.00003 0.00007 3.10334 D56 -1.08996 -0.00000 0.00007 -0.00007 0.00001 -1.08995 D57 -1.13125 0.00000 0.00022 -0.00017 0.00005 -1.13120 D58 0.96358 0.00000 0.00023 -0.00013 0.00010 0.96368 D59 3.05353 0.00000 0.00020 -0.00017 0.00004 3.05357 D60 3.08742 -0.00000 0.00015 -0.00009 0.00005 3.08748 D61 -1.10093 0.00000 0.00015 -0.00005 0.00010 -1.10083 D62 0.98902 -0.00000 0.00013 -0.00009 0.00004 0.98906 D63 2.36292 0.00000 -0.00042 0.00013 -0.00030 2.36263 D64 -0.80722 0.00000 -0.00027 0.00004 -0.00023 -0.80745 D65 -1.76907 -0.00000 -0.00050 0.00021 -0.00029 -1.76937 D66 1.34397 0.00000 -0.00034 0.00012 -0.00022 1.34375 D67 0.30254 0.00000 -0.00045 0.00019 -0.00026 0.30227 D68 -2.86761 0.00000 -0.00030 0.00010 -0.00020 -2.86780 D69 -0.01301 0.00000 -0.00007 0.00018 0.00010 -0.01291 D70 -3.13946 0.00000 -0.00007 0.00012 0.00005 -3.13941 D71 3.10367 0.00000 0.00008 -0.00002 0.00007 3.10374 D72 -0.02278 -0.00000 0.00009 -0.00008 0.00001 -0.02277 D73 2.86669 0.00001 0.00031 0.00050 0.00081 2.86751 D74 -0.27598 0.00001 0.00033 0.00048 0.00080 -0.27517 D75 -0.29082 0.00001 0.00031 0.00057 0.00088 -0.28995 D76 2.84969 0.00001 0.00033 0.00054 0.00087 2.85056 D77 3.13038 0.00000 0.00002 0.00005 0.00007 3.13045 D78 -0.02991 0.00000 0.00001 0.00010 0.00011 -0.02979 D79 -0.01014 0.00000 0.00000 0.00007 0.00008 -0.01007 D80 3.11275 0.00000 -0.00001 0.00013 0.00012 3.11287 D81 -3.13355 -0.00000 -0.00001 -0.00005 -0.00006 -3.13361 D82 -0.00066 -0.00000 0.00002 -0.00010 -0.00008 -0.00074 D83 0.00699 -0.00000 0.00001 -0.00008 -0.00007 0.00692 D84 3.13988 -0.00000 0.00004 -0.00013 -0.00008 3.13979 D85 0.00638 -0.00000 -0.00001 -0.00002 -0.00003 0.00635 D86 3.13849 0.00000 -0.00002 0.00002 0.00000 3.13849 D87 -3.11676 -0.00000 -0.00001 -0.00007 -0.00008 -3.11684 D88 0.01535 -0.00000 -0.00001 -0.00004 -0.00005 0.01531 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00064 -0.00000 0.00001 -0.00003 -0.00002 0.00062 D91 0.00658 -0.00000 0.00001 -0.00004 -0.00003 0.00655 D92 -3.13149 -0.00000 0.00002 -0.00007 -0.00005 -3.13155 D93 3.14137 -0.00000 0.00001 -0.00001 0.00000 3.14137 D94 0.00357 0.00000 -0.00001 0.00002 0.00001 0.00358 D95 -0.00375 0.00000 -0.00000 0.00003 0.00003 -0.00372 D96 -3.14155 0.00000 -0.00002 0.00006 0.00004 -3.14151 D97 -0.00013 0.00000 -0.00001 0.00003 0.00002 -0.00012 D98 -3.13298 0.00000 -0.00004 0.00008 0.00004 -3.13295 D99 3.13765 0.00000 0.00001 -0.00000 0.00001 3.13766 D100 0.00481 0.00000 -0.00002 0.00005 0.00002 0.00483 D101 -3.12907 0.00000 -0.00000 0.00004 0.00004 -3.12903 D102 0.01315 0.00000 0.00000 0.00007 0.00007 0.01323 D103 0.00031 0.00000 -0.00004 0.00005 0.00001 0.00033 D104 -3.14065 0.00000 -0.00003 0.00008 0.00005 -3.14061 D105 -0.00971 -0.00000 -0.00004 0.00003 -0.00001 -0.00972 D106 3.12957 -0.00000 0.00003 -0.00007 -0.00004 3.12953 D107 -3.13878 -0.00000 -0.00001 0.00002 0.00001 -3.13876 D108 0.00050 -0.00000 0.00007 -0.00008 -0.00001 0.00049 D109 3.14076 -0.00000 0.00000 -0.00002 -0.00002 3.14074 D110 -0.00093 0.00000 -0.00002 0.00002 0.00000 -0.00093 D111 -0.00147 -0.00000 -0.00000 -0.00004 -0.00005 -0.00152 D112 3.14003 -0.00000 -0.00002 -0.00001 -0.00003 3.14000 D113 -3.14098 -0.00000 0.00003 -0.00003 -0.00000 -3.14098 D114 0.00054 0.00000 -0.00000 0.00003 0.00003 0.00057 D115 0.00071 -0.00000 0.00005 -0.00007 -0.00002 0.00069 D116 -3.14095 0.00000 0.00002 -0.00001 0.00001 -3.14095 D117 0.00010 0.00000 -0.00002 0.00004 0.00003 0.00013 D118 -3.14086 0.00000 -0.00002 0.00004 0.00002 -3.14084 D119 -3.14142 -0.00000 0.00001 -0.00002 -0.00001 -3.14142 D120 0.00081 -0.00000 0.00001 -0.00002 -0.00002 0.00079 D121 3.13860 0.00000 0.00003 -0.00007 -0.00003 3.13856 D122 -0.00072 -0.00000 -0.00004 0.00003 -0.00001 -0.00072 D123 -0.00361 0.00000 0.00004 -0.00006 -0.00002 -0.00364 D124 3.14026 -0.00000 -0.00004 0.00004 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002362 0.000006 NO RMS Displacement 0.000407 0.000004 NO Predicted change in Energy=-3.997547D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965394 7.979104 6.698990 2 9 0 -1.993341 10.817120 2.789955 3 9 0 2.391525 9.345586 -0.041418 4 8 0 1.083917 8.428411 4.480537 5 7 0 1.110591 11.214729 5.090858 6 7 0 2.125406 10.941230 5.938917 7 7 0 2.680517 12.652036 4.566267 8 7 0 -0.489142 7.379979 6.492214 9 7 0 3.766017 4.199444 11.972406 10 6 0 3.039398 11.827846 5.584396 11 6 0 1.459087 12.232353 4.282235 12 6 0 -0.109870 10.438997 5.114190 13 6 0 -0.053139 9.196331 4.182529 14 6 0 -1.352341 8.344286 4.379533 15 6 0 -1.369254 7.119148 3.455778 16 6 0 -1.475127 7.895441 5.810086 17 6 0 -2.183560 7.277372 8.054118 18 6 0 -0.863907 7.030291 7.772045 19 6 0 2.980931 4.681476 11.262229 20 6 0 0.123721 6.433602 8.681883 21 6 0 -0.109654 6.364768 10.063847 22 6 0 0.820862 5.788811 10.913084 23 6 0 2.016204 5.273475 10.389935 24 6 0 2.264986 5.343608 9.012050 25 6 0 1.324658 5.918969 8.171668 26 6 0 0.071895 9.646038 2.730714 27 6 0 1.188482 9.285002 1.974632 28 6 0 1.303158 9.709684 0.659628 29 6 0 0.339249 10.493300 0.044156 30 6 0 -0.779341 10.860589 0.785653 31 6 0 -0.891885 10.436116 2.099924 32 1 0 3.997006 11.884801 6.084740 33 1 0 0.800882 12.633119 3.524057 34 1 0 0.898733 7.980666 5.330015 35 1 0 -2.210812 8.979013 4.143776 36 1 0 -2.733729 7.069534 8.960663 37 1 0 -1.018959 6.779837 10.485914 38 1 0 0.632380 5.743032 11.980240 39 1 0 3.189230 4.945073 8.607473 40 1 0 1.512475 5.966481 7.104921 41 1 0 1.961172 8.672301 2.421734 42 1 0 0.462383 10.806311 -0.986514 43 1 0 -1.565904 11.471786 0.357005 44 1 0 -0.941944 11.087710 4.836145 45 1 0 -0.251944 10.115064 6.146552 46 1 0 -0.489516 6.496874 3.635538 47 1 0 -2.264598 6.519125 3.637276 48 1 0 -1.370865 7.427142 2.407384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927452 0.000000 3 F 8.717624 5.423019 0.000000 4 O 4.639002 4.246589 4.795740 0.000000 5 N 5.446927 3.884152 5.610236 2.852503 0.000000 6 N 5.938699 5.186081 6.195265 3.086395 1.350502 7 N 7.632897 5.326082 5.678635 4.516137 2.192195 8 N 2.556078 5.270984 7.406092 2.760538 4.385003 9 N 9.349152 12.699655 13.141688 9.011433 10.179450 10 C 7.218910 5.844563 6.183133 4.074135 2.083216 11 C 6.595974 4.018587 5.281746 3.827539 1.345690 12 C 4.088604 3.015379 5.833766 2.422623 1.446316 13 C 4.036762 2.886278 4.882662 1.404068 2.500652 14 C 2.848716 3.008744 5.879110 2.439802 3.848566 15 C 3.715591 3.808911 5.597398 2.963503 5.059338 16 C 1.737253 4.233904 7.161984 2.932655 4.268594 17 C 1.714662 6.346449 9.526102 4.977126 5.927489 18 C 2.543215 6.359003 8.775456 4.072197 5.347609 19 C 8.188790 11.583131 12.242294 7.976812 9.179727 20 C 3.982848 7.642774 9.471989 4.748953 6.060408 21 C 4.699318 8.733912 10.828552 6.070962 7.052782 22 C 6.073854 9.959360 11.624059 6.958042 7.963846 23 C 6.764601 10.225856 11.204288 6.763413 8.012418 24 C 6.297060 9.317035 9.899349 5.607632 7.153910 25 C 4.981715 7.997739 8.962962 4.469866 6.130439 26 C 5.267923 2.374898 3.627074 2.359806 3.018271 27 C 6.424922 3.624380 2.348498 2.650328 3.666167 28 C 7.595350 4.078187 1.344833 4.035972 4.683807 29 C 7.844021 3.617354 2.352957 4.949725 5.156029 30 C 6.931764 2.343696 3.610218 4.799937 4.715088 31 C 5.611396 1.354441 4.068831 3.688088 3.682639 32 H 8.006672 6.919524 6.823123 4.796477 3.125411 33 H 6.776791 3.412395 5.103982 4.321404 2.136028 34 H 4.099460 4.781367 5.739663 0.977948 3.249807 35 H 2.845757 2.293199 6.231512 3.357352 4.114257 36 H 2.448703 7.257424 10.605946 6.040902 6.851045 37 H 4.423532 8.745104 11.359541 6.573008 7.301361 38 H 6.770199 10.821373 12.672539 7.978765 8.810887 39 H 7.122293 9.756203 9.736743 5.796342 7.483041 40 H 4.926129 7.378236 7.953693 3.623831 5.635784 41 H 6.560983 4.513758 2.589524 2.251161 3.783075 42 H 8.877484 4.504710 2.597790 5.994110 6.125474 43 H 7.374156 2.555491 4.510068 5.769506 5.444177 44 H 4.150659 2.316365 6.159353 3.361910 2.072175 45 H 3.497188 3.846048 6.772813 2.721200 2.044566 46 H 4.208529 4.651991 5.471340 2.630694 5.190034 47 H 3.463632 4.389110 6.572758 3.945759 5.962675 48 H 4.611406 3.467821 4.881868 3.365480 5.263503 6 7 8 9 10 6 N 0.000000 7 N 2.262559 0.000000 8 N 4.452472 6.445976 0.000000 9 N 9.194904 11.290506 7.632475 0.000000 10 C 1.321800 1.358186 5.749631 9.976331 0.000000 11 C 2.203537 1.322384 5.676720 11.357301 2.087254 12 C 2.434927 3.603335 3.376446 10.049360 3.473886 13 C 3.297822 4.422899 2.970501 10.011844 4.295799 14 C 4.611997 5.903857 2.477584 10.051320 5.733608 15 C 5.743426 6.945984 3.172156 10.364779 6.792575 16 C 4.717760 6.437519 1.305054 8.894052 5.991300 17 C 6.038636 8.044338 2.306757 7.760418 7.354294 18 C 5.252789 7.378616 1.378658 6.862428 6.560346 19 C 8.261604 10.414221 6.486630 1.163213 9.127531 20 C 5.643520 7.883174 2.462901 5.393081 6.869751 21 C 6.553972 8.805577 3.732456 4.832396 7.734807 22 C 7.279533 9.531226 4.877706 3.510297 8.353848 23 C 7.207421 9.423353 5.089828 2.592219 8.191454 24 C 6.387253 8.564506 4.252246 3.510828 7.375220 25 C 5.554231 7.757027 2.871409 4.833488 6.674514 26 C 4.023307 4.382943 4.427039 11.345519 4.659384 27 C 4.397326 4.503295 5.181899 11.509216 4.787728 28 C 5.483036 5.080983 6.531380 12.822143 5.635111 29 C 6.175695 5.530928 7.208083 13.915406 6.306035 30 C 5.916096 5.428899 6.690569 13.790380 6.208565 31 C 4.908874 4.873931 5.366040 12.572113 5.434467 32 H 2.101066 2.151175 6.370635 9.684146 1.081944 33 H 3.232399 2.149323 6.170057 12.300142 3.147128 34 H 3.261967 5.057645 1.907283 8.163351 4.409983 35 H 5.086808 6.131452 3.322081 10.947795 6.144586 36 H 6.908847 8.932475 3.350789 7.717170 8.207905 37 H 6.919494 9.122010 4.073145 5.635963 8.122656 38 H 8.108512 10.339062 5.835738 3.493194 9.150165 39 H 6.648820 8.717076 4.892188 3.494484 7.518911 40 H 5.146200 7.246084 2.525838 5.647414 6.244926 41 H 4.188746 4.577639 4.923712 10.699497 4.595919 42 H 7.123583 6.257811 8.281094 14.916377 7.131717 43 H 6.713047 6.094503 7.452723 14.704892 6.975757 44 H 3.262851 3.955019 4.085935 10.979040 4.118102 45 H 2.525362 4.187225 2.767027 9.223835 3.752675 46 H 5.647625 6.985799 2.990062 9.638003 6.683603 47 H 6.642642 7.932830 3.470444 10.546261 7.752817 48 H 6.086415 6.955141 4.179174 11.326748 6.993570 11 12 13 14 15 11 C 0.000000 12 C 2.523867 0.000000 13 C 3.393259 1.554166 0.000000 14 C 4.799027 2.543869 1.566114 0.000000 15 C 5.901476 3.918900 2.564179 1.534462 0.000000 16 C 5.454608 2.969490 2.522559 1.504334 2.481251 17 C 7.214418 4.789493 4.817707 3.915586 4.672565 18 C 6.681057 4.387715 4.270093 3.670735 4.346658 19 C 10.394810 8.972206 8.928138 8.919918 9.263209 20 C 7.400380 5.369003 5.282815 4.933528 5.478241 21 C 8.385496 6.410807 6.527698 6.146071 6.769214 22 C 9.267941 7.491173 7.594435 7.344424 7.885292 23 C 9.275794 7.683507 7.629080 7.543336 7.934127 24 C 8.394965 6.840778 6.598594 6.599193 6.872583 25 C 7.416507 5.642402 5.343469 5.237250 5.562124 26 C 3.319721 2.518488 1.525004 2.538033 2.997967 27 C 3.753017 3.588071 2.534619 3.622744 3.664250 28 C 4.417177 4.729870 3.809712 4.770081 4.655225 29 C 4.715894 5.090178 4.354565 5.125937 5.093432 30 C 4.372457 4.400246 3.851739 4.424487 4.634215 31 C 3.676413 3.114058 2.564723 3.128000 3.615038 32 H 3.132228 4.460802 5.220150 6.637658 7.643275 33 H 1.081056 2.858700 3.602007 4.874658 5.926047 34 H 4.414599 2.665943 1.923701 2.470419 3.065737 35 H 4.906277 2.736277 2.168936 1.093358 2.154220 36 H 8.131549 5.747457 5.877022 4.951765 5.671685 37 H 8.623008 6.562873 6.819450 6.312411 7.047031 38 H 10.102179 8.351387 8.555671 8.275047 8.863786 39 H 8.649019 7.298650 6.940193 7.075027 7.214315 40 H 6.872522 5.157365 4.628547 4.613986 4.790537 41 H 4.048151 3.828806 2.726254 3.862634 3.817495 42 H 5.548579 6.138484 5.438456 6.176507 6.056734 43 H 5.013628 5.081092 4.701147 5.099763 5.346636 44 H 2.716979 1.091093 2.189635 2.811279 4.223445 45 H 3.299427 1.091278 2.177379 2.732926 4.179014 46 H 6.091879 4.227396 2.788672 2.170467 1.092464 47 H 6.850020 4.710576 3.515007 2.171260 1.092982 48 H 5.883345 4.241247 2.831531 2.175055 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.433016 0.000000 18 C 2.229654 1.371896 0.000000 19 C 7.740277 6.610796 5.699219 0.000000 20 C 3.597292 2.535662 1.469440 4.229867 0.000000 21 C 4.722495 3.028686 2.502833 3.717702 1.403219 22 C 5.979134 4.406365 3.774367 2.452344 2.424875 23 C 6.327647 5.206694 4.270221 1.429006 2.800862 24 C 5.545527 4.944354 3.764636 2.452408 2.425307 25 C 4.162008 3.763864 2.486876 3.718359 1.402646 26 C 3.865281 6.247903 5.756117 10.290584 6.763050 27 C 4.872001 7.236118 6.550269 10.519733 7.365556 28 C 6.126790 8.529469 7.903277 11.853816 8.745305 29 C 6.579269 8.992567 8.553379 12.907399 9.546619 30 C 5.875470 8.224468 7.967937 12.731054 9.097483 31 C 4.534369 6.862836 6.616146 11.491841 7.770056 32 H 6.777512 7.956523 7.074019 8.928981 7.173776 33 H 5.731643 7.623148 7.225552 11.307544 8.092944 34 H 2.423415 4.173235 3.158104 7.100096 3.772144 35 H 2.119422 4.264634 4.333129 9.802826 5.702945 36 H 3.491753 1.080604 2.215985 6.607373 2.940604 37 H 4.828667 2.741800 2.729808 4.583111 2.163359 38 H 6.866240 5.069334 4.648098 2.675468 3.408046 39 H 6.187590 5.883256 4.634004 2.675931 3.408607 40 H 3.784607 4.034859 2.687738 4.592474 2.152591 41 H 4.888005 7.130806 6.269218 9.752997 6.897642 42 H 7.643355 10.059198 9.629627 13.924381 10.616646 43 H 6.521853 8.787500 8.671937 13.627396 9.876321 44 H 3.379855 5.139615 5.008817 9.885511 6.130748 45 H 2.556581 3.927142 3.540134 8.132989 4.485777 46 H 2.766962 4.796125 4.187528 8.573569 5.083863 47 H 2.690467 4.482187 4.395400 9.435700 5.582065 48 H 3.436358 5.706883 5.403155 10.241342 6.526121 21 22 23 24 25 21 C 0.000000 22 C 1.385204 0.000000 23 C 2.411748 1.402890 0.000000 24 C 2.790692 2.428505 1.401919 0.000000 25 C 2.415849 2.790361 2.411556 1.386181 0.000000 26 C 8.035828 9.076912 9.031241 7.923114 6.713006 27 C 8.697604 9.604917 9.359209 8.137487 7.053508 28 C 10.080865 10.988140 10.717614 9.473683 8.414317 29 C 10.846220 11.853176 11.708710 10.519074 9.378273 30 C 10.331785 11.438901 11.457450 10.362365 9.132341 31 C 8.978409 10.109537 10.189903 9.147511 7.885668 32 H 7.947875 8.400113 8.134366 7.372669 6.862060 33 H 9.104403 10.071876 10.138128 9.241138 8.182569 34 H 5.102659 5.998412 5.846401 4.730549 3.536523 35 H 6.804144 8.074155 8.403165 7.546458 6.171494 36 H 2.932487 4.252919 5.275464 5.288537 4.291482 37 H 1.085016 2.132967 3.389772 3.875478 3.404316 38 H 2.147029 1.084639 2.159751 3.411026 3.874974 39 H 3.875461 3.411291 2.158937 1.084776 2.148262 40 H 3.397820 3.874533 3.394896 2.142752 1.084197 41 H 8.247116 9.039793 8.662982 7.389503 6.406850 42 H 11.923296 12.919143 12.745596 11.535240 10.416426 43 H 11.064586 12.223897 12.325187 11.275641 10.012896 44 H 7.094205 8.253181 8.567412 7.792130 6.555843 45 H 5.424958 6.525888 6.825817 6.108421 4.918738 46 H 6.440877 7.428400 7.307340 6.150137 4.919520 47 H 6.780001 7.936675 8.091682 7.126512 5.814092 48 H 7.832031 8.935028 8.934855 7.821901 6.539679 26 27 28 29 30 26 C 0.000000 27 C 1.395985 0.000000 28 C 2.410281 1.386630 0.000000 29 C 2.829651 2.430621 1.386355 0.000000 30 C 2.446017 2.787199 2.382702 1.391389 0.000000 31 C 1.396779 2.380901 2.724036 2.396903 1.385696 32 H 5.627437 5.616027 6.435821 7.197508 7.207138 33 H 3.175447 3.709560 4.123555 4.111160 3.624613 34 H 3.195856 3.611626 4.996557 5.879342 5.635701 35 H 2.766301 4.044010 5.002115 5.059918 4.106876 36 H 7.302203 8.312440 9.600731 10.033417 9.220766 37 H 8.339556 9.142787 10.513426 11.165341 10.526396 38 H 10.054916 10.628593 12.014180 12.849945 12.389558 39 H 8.145744 8.175118 9.456586 10.594131 10.579403 40 H 5.894752 6.118612 7.456352 8.468940 8.314918 41 H 2.147790 1.082752 2.148061 3.405812 3.869856 42 H 3.913629 3.407343 2.149250 1.084167 2.164578 43 H 3.413244 3.871096 3.380548 2.164467 1.084426 44 H 2.745747 3.997090 4.937887 4.995792 4.060112 45 H 3.463063 4.490962 5.717430 6.142622 5.438124 46 H 3.324323 3.653484 4.732005 5.436571 5.219948 47 H 4.007323 4.726332 5.636926 5.956895 5.402412 48 H 2.666383 3.192048 3.926200 4.232099 3.842977 31 32 33 34 35 31 C 0.000000 32 H 6.471376 0.000000 33 H 3.117761 4.163207 0.000000 34 H 4.434979 5.040951 4.991631 0.000000 35 H 2.835498 7.123760 4.775651 3.474641 0.000000 36 H 7.861043 8.761309 8.544217 5.215989 5.207874 37 H 9.149281 8.401839 9.275785 5.630526 6.817595 38 H 11.043961 9.154177 10.909112 7.021641 8.942342 39 H 9.442205 7.428089 9.521102 5.020252 8.084412 40 H 7.128013 6.499245 7.600856 2.753890 5.630861 41 H 3.369650 5.280379 4.271940 3.172576 4.523821 42 H 3.390750 7.978680 4.878222 6.933485 6.066701 43 H 2.136511 7.995217 4.120750 6.556919 4.579242 44 H 2.813180 5.156314 2.673445 3.644958 2.556561 45 H 4.109476 4.603191 3.785040 2.558602 3.023059 46 H 4.247074 7.426792 6.271448 2.645775 3.063035 47 H 4.426128 8.601642 6.840388 3.874033 2.512068 48 H 3.062332 7.887187 5.750273 3.741555 2.475656 36 37 38 39 40 36 H 0.000000 37 H 2.313169 0.000000 38 H 4.712552 2.456603 0.000000 39 H 6.302343 4.960218 4.306945 0.000000 40 H 4.763481 4.301258 4.959157 2.472336 0.000000 41 H 8.207835 8.803045 10.085204 7.325552 5.427249 42 H 11.096168 12.248406 13.921293 11.568681 9.486726 43 H 9.734811 11.176239 13.143464 11.544674 9.236837 44 H 6.030578 7.105180 9.059921 8.307918 6.115431 45 H 4.832570 5.526492 7.343610 6.680315 4.608946 46 H 5.807012 6.876629 8.453460 6.376629 4.040532 47 H 5.372288 6.965876 8.865656 7.544848 5.157156 48 H 6.703040 8.112058 9.924152 8.086794 5.702107 41 42 43 44 45 41 H 0.000000 42 H 4.291448 0.000000 43 H 4.953836 2.522270 0.000000 44 H 4.482373 5.996221 4.538671 0.000000 45 H 4.566587 7.201993 6.089830 1.771809 0.000000 46 H 3.494521 6.390675 6.054514 4.766751 4.410547 47 H 4.896003 6.869921 5.981404 4.904963 4.824729 48 H 3.557119 5.128170 4.538858 4.413910 4.739017 46 47 48 46 H 0.000000 47 H 1.775222 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293348 0.0722024 0.0655519 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1415098889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000557 -0.000005 0.000142 Rot= 1.000000 0.000004 -0.000007 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3465 3390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1102 309. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986264 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008990 -0.000003839 0.000003715 2 9 0.000002019 -0.000004436 0.000002494 3 9 -0.000001422 0.000000666 -0.000000905 4 8 0.000010848 0.000003723 -0.000022911 5 7 0.000003818 -0.000002549 0.000005888 6 7 0.000007844 -0.000018878 -0.000004901 7 7 0.000008423 -0.000016408 -0.000021206 8 7 -0.000000163 -0.000004365 -0.000002527 9 7 -0.000007263 -0.000005140 -0.000006119 10 6 -0.000021796 0.000019101 0.000014433 11 6 -0.000000779 0.000009677 0.000008778 12 6 0.000003320 0.000003506 -0.000005227 13 6 0.000004252 -0.000000120 0.000005960 14 6 0.000006664 -0.000003026 -0.000002120 15 6 -0.000005390 0.000002996 0.000002857 16 6 -0.000018643 0.000002829 -0.000000424 17 6 -0.000000812 0.000007404 -0.000005090 18 6 0.000002894 -0.000004767 0.000011326 19 6 0.000009684 0.000006913 0.000006456 20 6 0.000001564 0.000002434 -0.000008913 21 6 0.000000409 -0.000004490 0.000001767 22 6 -0.000005179 0.000002384 -0.000003664 23 6 0.000000649 -0.000008240 -0.000002424 24 6 -0.000005598 0.000000307 -0.000002135 25 6 0.000002362 0.000004306 0.000001843 26 6 0.000002011 0.000000542 -0.000000157 27 6 0.000001710 -0.000002148 0.000001970 28 6 -0.000001680 0.000002962 -0.000003066 29 6 0.000004645 -0.000001465 -0.000001531 30 6 -0.000000094 -0.000000459 0.000006918 31 6 -0.000005419 0.000008935 -0.000001790 32 1 0.000000281 -0.000001964 -0.000000764 33 1 0.000002356 0.000000792 -0.000000554 34 1 -0.000006523 -0.000003912 0.000016790 35 1 -0.000001809 0.000008378 -0.000001669 36 1 -0.000002714 0.000001372 -0.000001102 37 1 0.000001031 -0.000003074 0.000002567 38 1 -0.000000611 -0.000001781 0.000000791 39 1 0.000000871 -0.000001814 -0.000001727 40 1 0.000001899 -0.000003698 0.000000835 41 1 -0.000002002 0.000000669 0.000002160 42 1 0.000000108 0.000000651 0.000000839 43 1 -0.000000352 0.000001306 0.000000717 44 1 -0.000002155 0.000001508 0.000002793 45 1 0.000000427 -0.000000981 0.000000585 46 1 0.000001025 0.000002233 0.000000803 47 1 0.000000812 0.000001155 -0.000000720 48 1 -0.000000510 0.000000805 -0.000001642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022911 RMS 0.000006169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017656 RMS 0.000003455 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= -3.37D-08 DEPred=-4.00D-08 R= 8.42D-01 Trust test= 8.42D-01 RLast= 2.16D-03 DXMaxT set to 7.56D-02 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00160 0.00311 0.00331 0.00507 0.00772 Eigenvalues --- 0.00869 0.00947 0.01301 0.01582 0.01617 Eigenvalues --- 0.01792 0.01874 0.02039 0.02067 0.02083 Eigenvalues --- 0.02128 0.02137 0.02166 0.02173 0.02175 Eigenvalues --- 0.02182 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02235 0.02252 0.02260 0.02267 0.02282 Eigenvalues --- 0.02475 0.02478 0.02510 0.03071 0.04247 Eigenvalues --- 0.04586 0.04836 0.05168 0.05403 0.05546 Eigenvalues --- 0.05594 0.05934 0.06021 0.06441 0.06890 Eigenvalues --- 0.07105 0.08351 0.08530 0.09617 0.12704 Eigenvalues --- 0.15581 0.15703 0.15855 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16018 0.16033 0.16343 0.16893 0.18248 Eigenvalues --- 0.18950 0.19284 0.20933 0.22034 0.22328 Eigenvalues --- 0.22430 0.22890 0.23321 0.23458 0.23811 Eigenvalues --- 0.23962 0.24506 0.24686 0.24965 0.24987 Eigenvalues --- 0.25035 0.25168 0.25274 0.25821 0.26849 Eigenvalues --- 0.27546 0.28164 0.29167 0.29839 0.30599 Eigenvalues --- 0.31083 0.33071 0.33797 0.34463 0.34532 Eigenvalues --- 0.34542 0.34593 0.34723 0.34823 0.35322 Eigenvalues --- 0.35414 0.35448 0.35479 0.35491 0.35512 Eigenvalues --- 0.35675 0.35823 0.35888 0.35997 0.36293 Eigenvalues --- 0.39456 0.39904 0.40969 0.41625 0.42350 Eigenvalues --- 0.42921 0.43526 0.45362 0.46320 0.46438 Eigenvalues --- 0.46625 0.46763 0.46889 0.47368 0.47636 Eigenvalues --- 0.47823 0.48047 0.49858 0.51188 0.52121 Eigenvalues --- 0.52366 0.53876 0.54333 0.56732 0.59601 Eigenvalues --- 0.62991 0.66989 1.25921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.88809688D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52101 -0.34530 -0.18069 -0.07572 0.06343 RFO-DIIS coefs: 0.01727 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042005 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28293 -0.00001 0.00002 0.00000 0.00002 3.28296 R2 3.24024 -0.00000 -0.00002 0.00000 -0.00002 3.24022 R3 2.55952 -0.00000 -0.00002 0.00001 -0.00002 2.55951 R4 2.54137 -0.00000 0.00004 -0.00002 0.00002 2.54138 R5 2.65330 0.00000 0.00006 -0.00003 0.00002 2.65333 R6 1.84805 0.00002 0.00009 -0.00004 0.00004 1.84810 R7 2.55208 -0.00000 0.00004 -0.00002 0.00002 2.55209 R8 2.54299 0.00000 -0.00005 0.00003 -0.00002 2.54297 R9 2.73314 -0.00001 0.00002 -0.00003 -0.00001 2.73313 R10 2.49784 -0.00000 -0.00001 -0.00000 -0.00001 2.49783 R11 2.56660 0.00000 0.00000 0.00000 0.00001 2.56661 R12 2.49894 -0.00001 0.00004 -0.00004 -0.00000 2.49894 R13 2.46619 0.00001 -0.00003 0.00001 -0.00002 2.46617 R14 2.60529 0.00000 0.00001 0.00001 0.00002 2.60531 R15 2.19815 -0.00001 -0.00000 -0.00000 -0.00001 2.19815 R16 2.04458 -0.00000 0.00001 -0.00001 -0.00000 2.04458 R17 2.04290 0.00000 0.00001 -0.00000 0.00000 2.04290 R18 2.93695 -0.00001 -0.00003 -0.00001 -0.00004 2.93691 R19 2.06187 0.00000 0.00001 0.00000 0.00001 2.06188 R20 2.06222 0.00000 0.00001 -0.00001 0.00000 2.06222 R21 2.95953 -0.00000 0.00005 -0.00004 0.00002 2.95954 R22 2.88184 -0.00000 -0.00003 -0.00001 -0.00004 2.88180 R23 2.89971 -0.00000 -0.00002 -0.00001 -0.00003 2.89968 R24 2.84278 0.00000 -0.00002 0.00002 0.00000 2.84278 R25 2.06615 0.00001 -0.00000 0.00001 0.00001 2.06616 R26 2.06446 0.00000 -0.00001 0.00001 -0.00000 2.06445 R27 2.06544 -0.00000 0.00002 -0.00001 0.00000 2.06544 R28 2.06490 0.00000 -0.00001 0.00001 0.00000 2.06490 R29 2.59251 0.00000 -0.00000 0.00000 0.00000 2.59251 R30 2.04205 0.00000 -0.00000 0.00000 0.00000 2.04205 R31 2.77684 -0.00000 -0.00002 0.00001 -0.00001 2.77683 R32 2.70043 0.00000 0.00002 -0.00001 0.00001 2.70044 R33 2.65170 0.00000 -0.00003 0.00002 -0.00000 2.65170 R34 2.65062 0.00000 -0.00003 0.00003 -0.00000 2.65061 R35 2.61766 -0.00000 0.00002 -0.00002 0.00000 2.61766 R36 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 -0.00004 0.00003 -0.00001 2.65106 R38 2.04967 0.00000 -0.00001 0.00001 0.00000 2.04967 R39 2.64924 -0.00000 -0.00001 0.00001 -0.00000 2.64924 R40 2.61950 -0.00000 0.00001 -0.00001 -0.00000 2.61950 R41 2.04993 0.00000 -0.00001 0.00001 -0.00000 2.04993 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63803 -0.00000 0.00000 -0.00000 0.00000 2.63803 R44 2.63953 -0.00000 0.00002 -0.00002 -0.00000 2.63953 R45 2.62035 0.00000 -0.00002 0.00002 -0.00001 2.62034 R46 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 -0.00001 0.00001 -0.00000 2.61983 R48 2.62934 0.00000 -0.00000 0.00001 0.00001 2.62935 R49 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00002 -0.00001 0.00000 2.61859 R51 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 A1 1.56433 0.00000 -0.00002 0.00002 -0.00000 1.56432 A2 1.85607 -0.00001 0.00004 -0.00010 -0.00006 1.85601 A3 1.91334 0.00001 -0.00003 0.00005 0.00002 1.91336 A4 2.11220 0.00000 0.00003 -0.00005 -0.00002 2.11219 A5 2.25728 -0.00001 -0.00001 -0.00000 -0.00001 2.25727 A6 1.78783 -0.00001 0.00005 -0.00008 -0.00003 1.78780 A7 1.78491 -0.00000 0.00002 -0.00004 -0.00002 1.78489 A8 1.96062 0.00000 0.00002 0.00000 0.00002 1.96064 A9 2.01018 0.00001 -0.00005 0.00008 0.00003 2.01021 A10 2.12150 -0.00000 0.00005 -0.00005 -0.00000 2.12150 A11 2.15147 -0.00000 0.00000 -0.00003 -0.00003 2.15145 A12 1.92851 -0.00000 0.00001 -0.00001 0.00000 1.92851 A13 2.14610 0.00000 -0.00002 0.00002 0.00000 2.14611 A14 2.20851 -0.00000 0.00001 -0.00001 -0.00001 2.20850 A15 1.96967 -0.00001 0.00004 -0.00006 -0.00002 1.96964 A16 1.89707 0.00000 -0.00006 0.00004 -0.00001 1.89706 A17 1.85910 0.00000 -0.00004 0.00003 -0.00001 1.85910 A18 1.92886 0.00000 -0.00003 0.00002 -0.00001 1.92885 A19 1.91188 0.00000 0.00007 -0.00002 0.00005 1.91192 A20 1.89471 -0.00000 0.00002 -0.00001 0.00000 1.89471 A21 1.91732 0.00000 -0.00002 0.00006 0.00004 1.91736 A22 1.92576 0.00000 -0.00004 0.00002 -0.00001 1.92575 A23 1.87229 -0.00000 0.00003 -0.00003 -0.00000 1.87229 A24 1.90638 -0.00000 -0.00001 -0.00001 -0.00001 1.90637 A25 1.91548 -0.00000 0.00000 -0.00002 -0.00002 1.91546 A26 1.92645 -0.00000 0.00003 -0.00003 0.00001 1.92646 A27 1.94743 -0.00000 0.00004 -0.00006 -0.00002 1.94742 A28 1.92800 0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88430 -0.00000 -0.00004 0.00002 -0.00002 1.88428 A30 1.91066 -0.00000 0.00004 -0.00001 0.00003 1.91069 A31 1.90185 0.00000 0.00001 0.00000 0.00001 1.90186 A32 1.89038 -0.00000 -0.00005 0.00005 -0.00000 1.89038 A33 1.92501 -0.00000 0.00005 -0.00004 0.00000 1.92501 A34 1.92557 0.00000 0.00001 0.00000 0.00001 1.92557 A35 1.93111 0.00000 -0.00005 0.00003 -0.00002 1.93109 A36 1.89615 0.00000 0.00000 0.00000 0.00001 1.89615 A37 1.89612 0.00000 0.00001 -0.00000 0.00001 1.89612 A38 1.88899 -0.00000 -0.00001 0.00001 -0.00000 1.88899 A39 1.98196 -0.00000 0.00000 -0.00001 -0.00001 1.98195 A40 2.14388 0.00001 -0.00003 0.00001 -0.00002 2.14386 A41 2.15703 -0.00001 0.00003 0.00000 0.00003 2.15706 A42 1.92817 0.00000 0.00004 -0.00002 0.00002 1.92819 A43 2.10549 -0.00000 -0.00001 -0.00000 -0.00002 2.10548 A44 2.24925 0.00000 -0.00002 0.00002 -0.00001 2.24925 A45 1.98960 -0.00001 -0.00004 0.00001 -0.00003 1.98957 A46 2.08873 -0.00000 0.00000 -0.00001 -0.00001 2.08872 A47 2.20476 0.00001 0.00004 0.00000 0.00004 2.20480 A48 2.11523 -0.00000 0.00001 -0.00000 0.00001 2.11523 A49 2.09349 0.00000 0.00001 -0.00000 0.00001 2.09351 A50 2.07446 -0.00000 -0.00002 0.00000 -0.00002 2.07444 A51 2.10885 0.00000 0.00001 -0.00000 0.00001 2.10886 A52 2.09869 0.00000 0.00001 0.00002 0.00003 2.09872 A53 2.07549 -0.00000 -0.00002 -0.00001 -0.00003 2.07546 A54 2.09034 0.00000 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D79 -0.01007 0.00000 0.00007 -0.00002 0.00005 -0.01001 D80 3.11287 0.00000 0.00008 -0.00000 0.00008 3.11296 D81 -3.13361 -0.00000 -0.00005 0.00000 -0.00004 -3.13365 D82 -0.00074 -0.00000 -0.00006 0.00000 -0.00006 -0.00080 D83 0.00692 -0.00000 -0.00006 0.00001 -0.00005 0.00687 D84 3.13979 -0.00000 -0.00007 0.00001 -0.00006 3.13973 D85 0.00635 -0.00000 -0.00003 0.00001 -0.00002 0.00633 D86 3.13849 0.00000 -0.00002 0.00001 -0.00000 3.13849 D87 -3.11684 -0.00000 -0.00005 -0.00000 -0.00005 -3.11688 D88 0.01531 -0.00000 -0.00003 -0.00000 -0.00003 0.01527 D89 3.13872 -0.00000 -0.00001 -0.00001 -0.00002 3.13870 D90 0.00062 -0.00000 -0.00002 -0.00000 -0.00002 0.00060 D91 0.00655 -0.00000 -0.00003 -0.00001 -0.00004 0.00651 D92 -3.13155 -0.00000 -0.00003 -0.00000 -0.00004 -3.13159 D93 3.14137 0.00000 0.00002 0.00001 0.00003 3.14140 D94 0.00358 0.00000 0.00002 -0.00000 0.00002 0.00360 D95 -0.00372 0.00000 0.00003 -0.00000 0.00003 -0.00369 D96 -3.14151 0.00000 0.00003 -0.00001 0.00002 -3.14149 D97 -0.00012 -0.00000 0.00001 -0.00000 0.00001 -0.00011 D98 -3.13295 0.00000 0.00002 -0.00001 0.00002 -3.13293 D99 3.13766 0.00000 0.00001 0.00000 0.00001 3.13767 D100 0.00483 0.00000 0.00002 0.00000 0.00003 0.00486 D101 -3.12903 0.00000 0.00008 -0.00004 0.00003 -3.12899 D102 0.01323 -0.00000 0.00010 -0.00006 0.00004 0.01326 D103 0.00033 0.00000 -0.00004 0.00003 -0.00001 0.00032 D104 -3.14061 -0.00000 -0.00002 0.00001 -0.00000 -3.14061 D105 -0.00972 -0.00000 -0.00006 -0.00001 -0.00007 -0.00979 D106 3.12953 0.00000 -0.00006 0.00003 -0.00003 3.12950 D107 -3.13876 -0.00000 0.00006 -0.00008 -0.00002 -3.13878 D108 0.00049 -0.00000 0.00005 -0.00004 0.00001 0.00050 D109 3.14074 0.00000 -0.00000 0.00001 0.00001 3.14075 D110 -0.00093 -0.00000 0.00001 -0.00000 0.00001 -0.00092 D111 -0.00152 0.00000 -0.00003 0.00002 -0.00000 -0.00152 D112 3.14000 0.00000 -0.00001 0.00001 -0.00000 3.14000 D113 -3.14098 -0.00000 0.00002 -0.00002 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00002 -0.00001 0.00001 0.00058 D115 0.00069 -0.00000 0.00001 -0.00001 -0.00000 0.00068 D116 -3.14095 0.00000 0.00001 0.00000 0.00001 -3.14094 D117 0.00013 0.00000 0.00001 0.00000 0.00001 0.00014 D118 -3.14084 0.00000 -0.00001 0.00003 0.00002 -3.14082 D119 -3.14142 -0.00000 0.00001 -0.00001 -0.00001 -3.14143 D120 0.00079 0.00000 -0.00001 0.00001 0.00000 0.00079 D121 3.13856 0.00000 -0.00004 0.00007 0.00002 3.13859 D122 -0.00072 -0.00000 -0.00004 0.00003 -0.00001 -0.00074 D123 -0.00364 0.00000 -0.00002 0.00004 0.00002 -0.00362 D124 3.14026 -0.00000 -0.00002 -0.00000 -0.00002 3.14024 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002393 0.000006 NO RMS Displacement 0.000420 0.000004 NO Predicted change in Energy=-1.920246D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965425 7.979191 6.699048 2 9 0 -1.993263 10.817159 2.790183 3 9 0 2.391486 9.345678 -0.041403 4 8 0 1.083902 8.428212 4.480505 5 7 0 1.110673 11.214656 5.090717 6 7 0 2.125580 10.941283 5.938720 7 7 0 2.680652 12.651667 4.565495 8 7 0 -0.489220 7.379908 6.492261 9 7 0 3.766002 4.199532 11.972511 10 6 0 3.039527 11.827822 5.583909 11 6 0 1.459151 12.232001 4.281749 12 6 0 -0.109749 10.438877 5.114262 13 6 0 -0.053109 9.196252 4.182570 14 6 0 -1.352372 8.344287 4.379580 15 6 0 -1.369380 7.119209 3.455774 16 6 0 -1.475159 7.895422 5.810128 17 6 0 -2.183620 7.277458 8.054177 18 6 0 -0.863979 7.030280 7.772121 19 6 0 2.980970 4.681645 11.262334 20 6 0 0.123647 6.433593 8.681954 21 6 0 -0.110035 6.364096 10.063830 22 6 0 0.820513 5.788195 10.913071 23 6 0 2.016196 5.273561 10.390028 24 6 0 2.265264 5.344315 9.012228 25 6 0 1.324908 5.919620 8.171842 26 6 0 0.071919 9.646018 2.730796 27 6 0 1.188482 9.284988 1.974672 28 6 0 1.303146 9.709772 0.659704 29 6 0 0.339269 10.493483 0.044307 30 6 0 -0.779293 10.860765 0.785854 31 6 0 -0.891837 10.436199 2.100098 32 1 0 3.997195 11.884875 6.084129 33 1 0 0.800889 12.632587 3.523522 34 1 0 0.898676 7.980506 5.330021 35 1 0 -2.210796 8.979103 4.143862 36 1 0 -2.733795 7.069722 8.960742 37 1 0 -1.019625 6.778571 10.485866 38 1 0 0.631776 5.741911 11.980160 39 1 0 3.189764 4.946306 8.607718 40 1 0 1.512964 5.967583 7.105158 41 1 0 1.961150 8.672212 2.421706 42 1 0 0.462395 10.806563 -0.986341 43 1 0 -1.565841 11.472021 0.357264 44 1 0 -0.941891 11.087567 4.836344 45 1 0 -0.251634 10.114957 6.146655 46 1 0 -0.489669 6.496881 3.635466 47 1 0 -2.264754 6.519224 3.637258 48 1 0 -1.371011 7.427279 2.407402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927311 0.000000 3 F 8.717653 5.423021 0.000000 4 O 4.639031 4.246552 4.795746 0.000000 5 N 5.446975 3.883926 5.610011 2.852603 0.000000 6 N 5.938890 5.185900 6.195041 3.086585 1.350510 7 N 7.632973 5.325658 5.677736 4.516016 2.192189 8 N 2.556069 5.270884 7.406179 2.760583 4.385120 9 N 9.349189 12.699499 13.141775 9.011412 10.179481 10 C 7.219068 5.844255 6.182648 4.074225 2.083192 11 C 6.595953 4.018172 5.281075 3.827417 1.345680 12 C 4.088581 3.015305 5.833707 2.422648 1.446312 13 C 4.036767 2.886222 4.882656 1.404081 2.500615 14 C 2.848713 3.008657 5.879146 2.439808 3.848548 15 C 3.715610 3.808816 5.597457 2.963471 5.059288 16 C 1.737265 4.233798 7.162025 2.932670 4.268652 17 C 1.714649 6.346287 9.526151 4.977155 5.927562 18 C 2.543225 6.358887 8.775551 4.072247 5.347727 19 C 8.188834 11.582956 12.242352 7.976768 9.179712 20 C 3.982857 7.642639 9.472080 4.748975 6.060509 21 C 4.699312 8.733972 10.828813 6.071209 7.053362 22 C 6.073860 9.959374 11.624292 6.958230 7.964326 23 C 6.764636 10.225697 11.204362 6.763390 8.012445 24 C 6.297101 9.316701 9.899246 5.607365 7.153477 25 C 4.981757 7.997400 8.962860 4.469574 6.129979 26 C 5.267903 2.374884 3.627076 2.359798 3.018090 27 C 6.424934 3.624376 2.348502 2.650321 3.665980 28 C 7.595346 4.078180 1.344842 4.035961 4.683546 29 C 7.843995 3.617362 2.352955 4.949715 5.155716 30 C 6.931703 2.343706 3.610219 4.799923 4.714770 31 C 5.611328 1.354433 4.068841 3.688075 3.682370 32 H 8.006907 6.919225 6.822607 4.796602 3.125391 33 H 6.776664 3.411869 5.103182 4.321190 2.136023 34 H 4.099453 4.781284 5.739719 0.977970 3.249913 35 H 2.845745 2.293080 6.231519 3.357357 4.114169 36 H 2.448682 7.257235 10.605994 6.040929 6.851095 37 H 4.423529 8.745381 11.359978 6.573469 7.302373 38 H 6.770186 10.821491 12.672873 7.979064 8.811624 39 H 7.122342 9.755736 9.736479 5.795878 7.482254 40 H 4.926201 7.377738 7.953406 3.623202 5.634855 41 H 6.561027 4.513752 2.589527 2.251168 3.782982 42 H 8.877454 4.504720 2.597784 5.994100 6.125148 43 H 7.374072 2.555510 4.510068 5.769492 5.443854 44 H 4.150465 2.316308 6.159383 3.361938 2.072166 45 H 3.497327 3.846071 6.772735 2.721180 2.044559 46 H 4.208580 4.651891 5.471386 2.630638 5.190015 47 H 3.463669 4.389020 6.572821 3.945733 5.962646 48 H 4.611398 3.467709 4.881935 3.365445 5.263379 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.452749 6.446081 0.000000 9 N 9.195043 11.290725 7.632487 0.000000 10 C 1.321795 1.358190 5.749878 9.976613 0.000000 11 C 2.203550 1.322384 5.676734 11.357374 2.087241 12 C 2.434920 3.603321 3.376414 10.049202 3.473856 13 C 3.297859 4.422666 2.970516 10.011793 4.295731 14 C 4.612098 5.903674 2.477595 10.051335 5.733603 15 C 5.743519 6.945670 3.172207 10.364915 6.792530 16 C 4.717957 6.437526 1.305042 8.894062 5.991438 17 C 6.038871 8.044512 2.306744 7.760475 7.354543 18 C 5.253072 7.378812 1.378669 6.862443 6.560643 19 C 8.261696 10.414370 6.486636 1.163211 9.127748 20 C 5.643787 7.883398 2.462900 5.393101 6.870076 21 C 6.554781 8.806429 3.732528 4.832398 7.735744 22 C 7.280225 9.532004 4.877757 3.510295 8.354704 23 C 7.207577 9.423541 5.089832 2.592222 8.191722 24 C 6.386862 8.564074 4.252183 3.510843 7.374870 25 C 5.553828 7.756562 2.871323 4.833501 6.674142 26 C 4.023184 4.382412 4.427048 11.345473 4.659101 27 C 4.397174 4.502606 5.181951 11.509225 4.787376 28 C 5.482794 5.080105 6.531428 12.822168 5.634621 29 C 6.175398 5.530006 7.208110 13.915401 6.305478 30 C 5.915809 5.428097 6.690559 13.790324 6.208053 31 C 4.908659 4.873311 5.366014 12.572033 5.434076 32 H 2.101060 2.151164 6.370967 9.684575 1.081944 33 H 3.232414 2.149322 6.169961 12.300152 3.147117 34 H 3.262209 5.057636 1.907295 8.163333 4.410163 35 H 5.086828 6.131212 3.322081 10.947792 6.144495 36 H 6.909060 8.932667 3.350780 7.717260 8.208152 37 H 6.920766 9.123382 4.073305 5.635937 8.124089 38 H 8.109496 10.340208 5.835813 3.493188 9.151372 39 H 6.647991 8.716154 4.892086 3.494503 7.518061 40 H 5.145247 7.245023 2.525678 5.647416 6.243956 41 H 4.188688 4.577070 4.923798 10.699544 4.595682 42 H 7.123258 6.256833 8.281124 14.916384 7.131113 43 H 6.712744 6.093725 7.452697 14.704816 6.975230 44 H 3.262822 3.955071 4.085792 10.978805 4.118072 45 H 2.525311 4.187275 2.767017 9.223570 3.752643 46 H 5.647762 6.985505 2.990153 9.638199 6.683606 47 H 6.642768 7.932562 3.470495 10.546441 7.752810 48 H 6.086425 6.954680 4.179218 11.326895 6.993413 11 12 13 14 15 11 C 0.000000 12 C 2.523849 0.000000 13 C 3.393012 1.554147 0.000000 14 C 4.798807 2.543850 1.566123 0.000000 15 C 5.901141 3.918858 2.564159 1.534446 0.000000 16 C 5.454542 2.969467 2.522564 1.504334 2.481265 17 C 7.214463 4.789427 4.817695 3.915579 4.672616 18 C 6.681133 4.387666 4.270108 3.670760 4.346745 19 C 10.394825 8.972015 8.928066 8.919927 9.263350 20 C 7.400467 5.368911 5.282801 4.933539 5.478335 21 C 8.386127 6.411090 6.527907 6.146158 6.769236 22 C 9.268491 7.491356 7.594584 7.344490 7.885335 23 C 9.275842 7.683348 7.629027 7.543347 7.934255 24 C 8.394490 6.840277 6.598323 6.599132 6.872777 25 C 7.415996 5.641872 5.343177 5.237183 5.562328 26 C 3.319212 2.518440 1.524983 2.538031 2.997950 27 C 3.752432 3.588019 2.534608 3.622767 3.664276 28 C 4.416467 4.729794 3.809687 4.770095 4.655257 29 C 4.715134 5.090092 4.354537 5.125943 5.093458 30 C 4.371750 4.400158 3.851705 4.424471 4.634212 31 C 3.675819 3.113977 2.564688 3.127975 3.615014 32 H 3.132210 4.460778 5.220113 6.637704 7.643294 33 H 1.081058 2.858684 3.601674 4.874308 5.925537 34 H 4.414545 2.665906 1.923687 2.470402 3.065732 35 H 4.906002 2.736241 2.168932 1.093364 2.154218 36 H 8.131598 5.747367 5.877000 4.951756 5.671750 37 H 8.624111 6.563523 6.819887 6.312599 7.047024 38 H 10.103037 8.351761 8.555931 8.275145 8.863788 39 H 8.648143 7.297901 6.939755 7.074915 7.214556 40 H 6.871496 5.156485 4.628002 4.613854 4.790840 41 H 4.047697 3.828783 2.726261 3.862672 3.817532 42 H 5.547807 6.138395 5.438427 6.176512 6.056762 43 H 5.012956 5.081006 4.701112 5.099737 5.346619 44 H 2.717040 1.091099 2.189617 2.811176 4.223338 45 H 3.299475 1.091280 2.177397 2.733029 4.179079 46 H 6.091566 4.227352 2.788640 2.170454 1.092461 47 H 6.849720 4.710549 3.515000 2.171254 1.092984 48 H 5.882885 4.241178 2.831493 2.175026 1.092700 16 17 18 19 20 16 C 0.000000 17 C 2.433014 0.000000 18 C 2.229671 1.371898 0.000000 19 C 7.740285 6.610863 5.699237 0.000000 20 C 3.597292 2.535684 1.469434 4.229891 0.000000 21 C 4.722553 3.028645 2.502831 3.717710 1.403217 22 C 5.979176 4.406358 3.774368 2.452349 2.424880 23 C 6.327653 5.206750 4.270234 1.429011 2.800880 24 C 5.545481 4.944439 3.764639 2.452416 2.425310 25 C 4.161954 3.763952 2.486879 3.718369 1.402644 26 C 3.865271 6.247874 5.756124 10.290517 6.763035 27 C 4.872021 7.236134 6.550322 10.519717 7.365593 28 C 6.126802 8.529473 7.903328 11.853815 8.745345 29 C 6.579267 8.992542 8.553403 12.907369 9.546630 30 C 5.875441 8.224399 7.967918 12.730976 9.097447 31 C 4.534328 6.862755 6.616110 11.491741 7.770000 32 H 6.777718 7.956874 7.074420 8.929336 7.174227 33 H 5.731464 7.623092 7.225526 11.307495 8.092935 34 H 2.423392 4.173230 3.158122 7.100055 3.772144 35 H 2.119426 4.264610 4.333139 9.802817 5.702940 36 H 3.491750 1.080605 2.215984 6.607479 2.940639 37 H 4.828809 2.741693 2.729834 4.583095 2.163372 38 H 6.866301 5.069290 4.648093 2.675472 3.408047 39 H 6.187512 5.883360 4.634004 2.675935 3.408607 40 H 3.784514 4.034990 2.687754 4.592471 2.152593 41 H 4.888049 7.130862 6.269310 9.753018 6.897720 42 H 7.643353 10.059172 9.629655 13.924363 10.616664 43 H 6.521810 8.787405 8.671897 13.627298 9.876264 44 H 3.379706 5.139384 5.008636 9.885242 6.130543 45 H 2.556677 3.927163 3.540105 8.132698 4.485646 46 H 2.766995 4.796226 4.187665 8.573771 5.084015 47 H 2.690492 4.482262 4.395502 9.435894 5.582181 48 H 3.436356 5.706912 5.403230 10.241487 6.526210 21 22 23 24 25 21 C 0.000000 22 C 1.385204 0.000000 23 C 2.411748 1.402883 0.000000 24 C 2.790675 2.428486 1.401918 0.000000 25 C 2.415831 2.790345 2.411559 1.386180 0.000000 26 C 8.036014 9.077050 9.031192 7.922866 6.712750 27 C 8.697830 9.605100 9.359213 8.137294 7.053314 28 C 10.081082 10.988323 10.717630 9.473518 8.414151 29 C 10.846408 11.853327 11.708698 10.518887 9.378088 30 C 10.331930 11.439006 11.457389 10.362132 9.132108 31 C 8.978545 10.109628 10.189819 9.147246 7.885399 32 H 7.948985 8.401160 8.134776 7.372399 6.861773 33 H 9.104910 10.072315 10.138103 9.240627 8.182017 34 H 5.102865 5.998566 5.846373 4.730298 3.536224 35 H 6.804225 8.074213 8.403159 7.546375 6.171407 36 H 2.932375 4.252881 5.275553 5.288693 4.291639 37 H 1.085014 2.132945 3.389756 3.875460 3.404311 38 H 2.147026 1.084640 2.159743 3.411010 3.874958 39 H 3.875444 3.411273 2.158932 1.084776 2.148259 40 H 3.397807 3.874516 3.394890 2.142740 1.084196 41 H 8.247380 9.040016 8.663026 7.389341 6.406687 42 H 11.923484 12.919299 12.745594 11.535071 10.416259 43 H 11.064705 12.223978 12.325106 11.275396 10.012653 44 H 7.094348 8.253242 8.567166 7.791584 6.555272 45 H 5.425244 6.526032 6.825568 6.107807 4.918101 46 H 6.440933 7.428483 7.307529 6.150418 4.919820 47 H 6.779949 7.936670 8.091854 7.126835 5.814434 48 H 7.832069 8.935087 8.934986 7.822081 6.539861 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410270 1.386625 0.000000 29 C 2.829646 2.430624 1.386353 0.000000 30 C 2.446011 2.787202 2.382698 1.391392 0.000000 31 C 1.396779 2.380912 2.724037 2.396911 1.385698 32 H 5.627176 5.615685 6.435321 7.196933 7.206619 33 H 3.174808 3.708852 4.122689 4.110206 3.623693 34 H 3.195845 3.611651 4.996580 5.879350 5.635683 35 H 2.766283 4.044013 5.002101 5.059895 4.106832 36 H 7.302162 8.312450 9.600728 10.033378 9.220676 37 H 8.339954 9.143209 10.513831 11.165721 10.526742 38 H 10.055160 10.628881 12.014466 12.850199 12.389765 39 H 8.145334 8.174753 9.456260 10.593795 10.579026 40 H 5.894281 6.118198 7.455996 8.468586 8.314522 41 H 2.147796 1.082751 2.148057 3.405811 3.869858 42 H 3.913622 3.407344 2.149250 1.084165 2.164579 43 H 3.413239 3.871100 3.380544 2.164469 1.084427 44 H 2.745762 3.997117 4.937897 4.995791 4.060092 45 H 3.463046 4.490904 5.717355 6.142565 5.438092 46 H 3.324285 3.653487 4.732019 5.436579 5.219928 47 H 4.007314 4.726361 5.636962 5.956927 5.402415 48 H 2.666352 3.192075 3.926237 4.232126 3.842964 31 32 33 34 35 31 C 0.000000 32 H 6.470997 0.000000 33 H 3.116982 4.163191 0.000000 34 H 4.434948 5.041190 4.991478 0.000000 35 H 2.835446 7.123713 4.775250 3.474619 0.000000 36 H 7.860942 8.761667 8.544168 5.215986 5.207840 37 H 9.149627 8.403458 9.276745 5.630920 6.817788 38 H 11.044156 9.155612 10.909846 7.021888 8.942438 39 H 9.441796 7.427259 9.520225 5.019836 8.084275 40 H 7.127568 6.498326 7.599832 2.753239 5.630712 41 H 3.369661 5.280153 4.271390 3.172634 4.523841 42 H 3.390755 7.978040 4.877275 6.933496 6.066675 43 H 2.136511 7.994673 4.119893 6.556892 4.579185 44 H 2.813153 5.156281 2.673550 3.644890 2.556417 45 H 4.109463 4.603158 3.785114 2.558512 3.023187 46 H 4.247036 7.426868 6.270961 2.645782 3.063033 47 H 4.426111 8.601709 6.839906 3.874026 2.512084 48 H 3.062294 7.887085 5.749618 3.741555 2.475619 36 37 38 39 40 36 H 0.000000 37 H 2.312823 0.000000 38 H 4.712434 2.456564 0.000000 39 H 6.302545 4.960200 4.306931 0.000000 40 H 4.763703 4.301267 4.959140 2.472317 0.000000 41 H 8.207891 8.803497 10.085532 7.325204 5.426842 42 H 11.096129 12.248781 13.921550 11.568367 9.486399 43 H 9.734690 11.176556 13.143645 11.544294 9.236447 44 H 6.030311 7.105672 9.060164 8.307160 6.114578 45 H 4.832563 5.527208 7.343959 6.679446 4.607954 46 H 5.807135 6.876640 8.453493 6.376974 4.040973 47 H 5.372385 6.965704 8.865558 7.545284 5.157692 48 H 6.703080 8.112081 9.924178 8.087015 5.702362 41 42 43 44 45 41 H 0.000000 42 H 4.291445 0.000000 43 H 4.953839 2.522271 0.000000 44 H 4.482417 5.996220 4.538643 0.000000 45 H 4.566527 7.201930 6.089812 1.771818 0.000000 46 H 3.494538 6.390687 6.054483 4.766655 4.410578 47 H 4.896039 6.869956 5.981392 4.904848 4.824834 48 H 3.557157 5.128200 4.538829 4.413798 4.739053 46 47 48 46 H 0.000000 47 H 1.775227 0.000000 48 H 1.774977 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293475 0.0722035 0.0655506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1640051103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000371 -0.000093 0.000176 Rot= 1.000000 0.000005 -0.000005 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1508. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986266 A.U. after 6 cycles NFock= 6 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 0.000009689 -0.000001598 -0.000000620 2 9 -0.000002850 0.000000605 0.000001839 3 9 -0.000006738 0.000002044 0.000003548 4 8 -0.000000996 0.000003003 -0.000000064 5 7 0.000004495 -0.000020340 0.000005842 6 7 -0.000005988 0.000004153 0.000000008 7 7 -0.000001593 -0.000006436 0.000001262 8 7 0.000011520 -0.000003733 0.000003816 9 7 0.000000466 -0.000001428 -0.000002040 10 6 0.000005915 0.000005429 -0.000003866 11 6 0.000001684 0.000012610 0.000000772 12 6 0.000002249 0.000014090 -0.000001754 13 6 0.000001554 -0.000014595 0.000010434 14 6 0.000008402 0.000004719 -0.000000997 15 6 -0.000009894 -0.000001026 -0.000000658 16 6 -0.000029934 0.000005465 -0.000000112 17 6 0.000001043 0.000003377 0.000001845 18 6 -0.000000312 -0.000003013 -0.000001736 19 6 -0.000004881 -0.000001189 -0.000000585 20 6 0.000000049 0.000001016 -0.000007034 21 6 0.000000825 -0.000004582 0.000007663 22 6 -0.000009741 0.000004754 -0.000000251 23 6 0.000009323 -0.000005270 -0.000002969 24 6 -0.000002970 -0.000000081 -0.000001796 25 6 0.000003912 0.000001075 -0.000001528 26 6 0.000002372 0.000002093 -0.000006712 27 6 -0.000001849 -0.000001933 0.000003430 28 6 0.000007276 0.000001101 -0.000011374 29 6 0.000000316 -0.000000568 0.000002357 30 6 -0.000001840 0.000000745 0.000006656 31 6 0.000000316 0.000001960 -0.000009077 32 1 0.000000759 -0.000002313 0.000000562 33 1 0.000004128 -0.000000296 0.000000295 34 1 0.000000909 0.000002423 -0.000000278 35 1 0.000000421 0.000003707 0.000000222 36 1 -0.000003168 0.000001747 -0.000001545 37 1 0.000001189 -0.000002052 0.000001177 38 1 -0.000000692 -0.000001344 0.000000629 39 1 0.000001099 -0.000001572 -0.000002374 40 1 0.000001831 -0.000002847 0.000001393 41 1 -0.000001808 0.000000725 0.000002814 42 1 0.000000445 0.000001005 0.000000171 43 1 -0.000000036 0.000001549 0.000000532 44 1 -0.000000776 -0.000002006 0.000004238 45 1 -0.000000229 -0.000002635 -0.000002073 46 1 0.000001976 0.000000959 0.000000914 47 1 0.000002281 0.000001519 -0.000000847 48 1 -0.000000149 -0.000001018 -0.000002130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029934 RMS 0.000005152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012532 RMS 0.000002590 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= -1.91D-08 DEPred=-1.92D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.77D-03 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00305 0.00315 0.00432 0.00704 Eigenvalues --- 0.00834 0.00945 0.01307 0.01607 0.01654 Eigenvalues --- 0.01793 0.01874 0.02040 0.02067 0.02080 Eigenvalues --- 0.02128 0.02137 0.02165 0.02173 0.02175 Eigenvalues --- 0.02184 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02236 0.02252 0.02260 0.02269 0.02295 Eigenvalues --- 0.02473 0.02483 0.02561 0.03056 0.04469 Eigenvalues --- 0.04653 0.04877 0.05174 0.05437 0.05559 Eigenvalues --- 0.05634 0.05926 0.06146 0.06517 0.06943 Eigenvalues --- 0.07263 0.08377 0.08520 0.09676 0.12745 Eigenvalues --- 0.15650 0.15701 0.15893 0.15921 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16027 0.16043 0.16339 0.16938 0.18282 Eigenvalues --- 0.19038 0.19473 0.20966 0.22037 0.22401 Eigenvalues --- 0.22452 0.22894 0.23189 0.23521 0.23756 Eigenvalues --- 0.23967 0.24429 0.24630 0.24953 0.24980 Eigenvalues --- 0.25034 0.25138 0.25460 0.25847 0.26845 Eigenvalues --- 0.27887 0.28599 0.29267 0.29812 0.30838 Eigenvalues --- 0.31553 0.33192 0.34109 0.34471 0.34534 Eigenvalues --- 0.34575 0.34685 0.34805 0.34983 0.35321 Eigenvalues --- 0.35414 0.35448 0.35479 0.35489 0.35538 Eigenvalues --- 0.35680 0.35884 0.35931 0.36006 0.36382 Eigenvalues --- 0.39465 0.39991 0.41028 0.41610 0.42354 Eigenvalues --- 0.43002 0.43580 0.45370 0.46433 0.46598 Eigenvalues --- 0.46756 0.46886 0.46974 0.47581 0.47695 Eigenvalues --- 0.47851 0.48025 0.50646 0.51176 0.52157 Eigenvalues --- 0.53486 0.54067 0.54530 0.56619 0.60015 Eigenvalues --- 0.64372 0.66565 1.25910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.56375848D-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: 1.39874 -0.27284 -0.12590 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045507 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00001 0.00002 -0.00003 -0.00002 3.28294 R2 3.24022 -0.00000 -0.00001 0.00000 -0.00001 3.24020 R3 2.55951 0.00000 -0.00001 0.00001 -0.00000 2.55950 R4 2.54138 -0.00001 0.00001 -0.00001 -0.00000 2.54138 R5 2.65333 -0.00000 0.00002 -0.00001 0.00001 2.65334 R6 1.84810 -0.00000 0.00003 -0.00000 0.00002 1.84812 R7 2.55209 -0.00000 0.00001 -0.00001 0.00000 2.55210 R8 2.54297 0.00001 -0.00001 0.00001 0.00000 2.54297 R9 2.73313 0.00000 -0.00000 -0.00000 -0.00000 2.73313 R10 2.49783 0.00000 -0.00001 0.00001 0.00000 2.49783 R11 2.56661 -0.00000 0.00001 -0.00001 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 0.00000 2.49894 R13 2.46617 0.00001 -0.00001 0.00002 0.00001 2.46618 R14 2.60531 -0.00000 0.00001 -0.00000 0.00001 2.60531 R15 2.19815 -0.00000 -0.00000 0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 -0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93691 0.00000 -0.00002 0.00001 -0.00000 2.93691 R19 2.06188 -0.00000 0.00000 -0.00000 0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95954 -0.00000 0.00002 -0.00001 0.00001 2.95955 R22 2.88180 0.00001 -0.00002 0.00002 0.00000 2.88180 R23 2.89968 0.00000 -0.00002 0.00002 -0.00000 2.89968 R24 2.84278 0.00000 -0.00000 0.00001 0.00000 2.84278 R25 2.06616 0.00000 0.00000 0.00000 0.00001 2.06616 R26 2.06445 0.00000 -0.00000 0.00001 0.00000 2.06446 R27 2.06544 -0.00000 0.00000 -0.00001 -0.00000 2.06544 R28 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00001 2.59252 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 -0.00001 0.00001 0.00000 2.77683 R32 2.70044 -0.00000 0.00000 -0.00001 -0.00000 2.70044 R33 2.65170 0.00001 -0.00000 0.00001 0.00001 2.65171 R34 2.65061 0.00001 -0.00000 0.00001 0.00001 2.65062 R35 2.61766 -0.00001 0.00000 -0.00001 -0.00001 2.61765 R36 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R37 2.65106 0.00001 -0.00001 0.00001 0.00000 2.65107 R38 2.04967 0.00000 -0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 -0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 -0.00000 0.00000 -0.00000 2.61950 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 2.63803 -0.00000 0.00000 -0.00001 -0.00000 2.63803 R44 2.63953 0.00000 0.00000 0.00000 0.00001 2.63954 R45 2.62034 0.00001 -0.00001 0.00001 0.00000 2.62035 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 R48 2.62935 0.00000 0.00000 0.00000 0.00001 2.62935 R49 2.04878 0.00000 -0.00000 0.00000 -0.00000 2.04877 R50 2.61859 -0.00001 0.00000 -0.00001 -0.00001 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56432 0.00000 -0.00000 0.00001 0.00000 1.56433 A2 1.85601 -0.00000 -0.00002 -0.00001 -0.00003 1.85598 A3 1.91336 -0.00000 0.00001 -0.00002 -0.00001 1.91335 A4 2.11219 0.00000 -0.00001 0.00001 0.00000 2.11219 A5 2.25727 0.00000 -0.00000 0.00001 0.00000 2.25727 A6 1.78780 0.00000 -0.00001 0.00002 0.00001 1.78781 A7 1.78489 0.00000 -0.00001 0.00001 0.00000 1.78490 A8 1.96064 -0.00000 0.00001 0.00000 0.00001 1.96066 A9 2.01021 -0.00000 0.00001 -0.00002 -0.00001 2.01021 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15145 0.00000 -0.00001 0.00002 0.00000 2.15145 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 -0.00000 0.00001 0.00000 2.14611 A14 2.20850 -0.00000 -0.00000 -0.00001 -0.00001 2.20849 A15 1.96964 0.00000 -0.00000 0.00000 -0.00000 1.96964 A16 1.89706 0.00000 -0.00001 0.00005 0.00004 1.89710 A17 1.85910 -0.00000 -0.00000 -0.00001 -0.00002 1.85908 A18 1.92885 0.00000 -0.00001 0.00001 0.00001 1.92886 A19 1.91192 -0.00000 0.00003 -0.00004 -0.00001 1.91191 A20 1.89471 -0.00000 0.00000 -0.00002 -0.00001 1.89470 A21 1.91736 -0.00000 0.00002 -0.00002 -0.00000 1.91735 A22 1.92575 0.00000 -0.00002 0.00003 0.00002 1.92577 A23 1.87229 0.00000 0.00001 -0.00000 0.00000 1.87229 A24 1.90637 0.00000 -0.00001 0.00000 -0.00000 1.90636 A25 1.91546 0.00000 -0.00001 -0.00000 -0.00001 1.91545 A26 1.92646 -0.00001 0.00001 -0.00001 -0.00000 1.92646 A27 1.94742 0.00000 -0.00001 0.00001 -0.00000 1.94742 A28 1.92800 0.00000 -0.00001 0.00001 -0.00000 1.92800 A29 1.88428 -0.00000 -0.00000 -0.00001 -0.00001 1.88427 A30 1.91069 -0.00000 0.00002 -0.00002 0.00000 1.91069 A31 1.90186 0.00000 0.00000 0.00001 0.00001 1.90188 A32 1.89038 0.00000 -0.00001 0.00000 -0.00000 1.89038 A33 1.92501 -0.00000 0.00001 -0.00003 -0.00002 1.92499 A34 1.92557 0.00000 0.00000 0.00002 0.00002 1.92559 A35 1.93109 0.00000 -0.00002 0.00003 0.00001 1.93110 A36 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89616 A37 1.89612 -0.00000 0.00000 -0.00001 -0.00001 1.89612 A38 1.88899 -0.00000 -0.00000 0.00000 -0.00000 1.88899 A39 1.98195 0.00000 -0.00000 -0.00000 -0.00001 1.98195 A40 2.14386 0.00001 -0.00001 0.00003 0.00002 2.14388 A41 2.15706 -0.00001 0.00001 -0.00003 -0.00001 2.15705 A42 1.92819 0.00000 0.00001 0.00000 0.00002 1.92821 A43 2.10548 -0.00000 -0.00001 -0.00002 -0.00003 2.10545 A44 2.24925 0.00000 -0.00000 0.00002 0.00001 2.24926 A45 1.98957 -0.00000 -0.00002 -0.00001 -0.00003 1.98954 A46 2.08872 0.00000 -0.00001 0.00001 0.00000 2.08872 A47 2.20480 0.00000 0.00002 0.00000 0.00002 2.20482 A48 2.11523 -0.00000 0.00000 -0.00001 -0.00001 2.11523 A49 2.09351 0.00000 0.00001 0.00002 0.00002 2.09353 A50 2.07444 -0.00000 -0.00001 -0.00001 -0.00002 2.07443 A51 2.10886 0.00000 0.00000 0.00001 0.00001 2.10887 A52 2.09872 0.00000 0.00001 0.00000 0.00002 2.09874 A53 2.07546 -0.00000 -0.00002 -0.00001 -0.00003 2.07543 A54 2.09035 -0.00000 0.00000 -0.00000 0.00000 2.09036 A55 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 0.00000 2.09414 A58 2.09542 0.00000 0.00000 0.00001 0.00001 2.09542 A59 2.09362 0.00000 -0.00001 -0.00000 -0.00001 2.09361 A60 2.09007 0.00000 0.00000 0.00000 0.00001 2.09008 A61 2.09368 0.00000 -0.00000 0.00000 -0.00000 2.09368 A62 2.09943 -0.00000 -0.00000 -0.00000 -0.00001 2.09942 A63 2.10898 0.00000 0.00001 0.00000 0.00001 2.10899 A64 2.08305 0.00000 0.00000 0.00002 0.00002 2.08307 A65 2.09112 -0.00000 -0.00001 -0.00002 -0.00003 2.09110 A66 2.10011 -0.00000 0.00000 -0.00001 -0.00001 2.10010 A67 2.14140 0.00000 -0.00001 0.00001 -0.00000 2.14140 A68 2.04161 0.00000 0.00000 0.00000 0.00001 2.04162 A69 2.09505 -0.00000 -0.00001 0.00000 -0.00000 2.09504 A70 2.08692 -0.00000 0.00001 -0.00002 -0.00001 2.08691 A71 2.10121 0.00000 -0.00000 0.00002 0.00002 2.10123 A72 2.06960 0.00000 -0.00000 0.00000 0.00000 2.06960 A73 2.07634 0.00000 -0.00001 0.00000 -0.00000 2.07634 A74 2.13725 -0.00000 0.00001 -0.00001 -0.00000 2.13725 A75 2.06187 0.00000 -0.00000 0.00001 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00001 -0.00000 2.10165 A77 2.11966 -0.00000 -0.00000 -0.00000 -0.00000 2.11966 A78 2.08276 -0.00000 0.00000 -0.00000 0.00000 2.08276 A79 2.11911 -0.00000 -0.00000 -0.00000 -0.00000 2.11910 A80 2.08132 0.00000 -0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A82 2.05228 -0.00000 0.00001 0.00000 0.00001 2.05229 A83 2.14784 0.00000 -0.00000 -0.00000 -0.00001 2.14783 A84 3.14141 0.00000 -0.00001 0.00002 0.00001 3.14142 A85 3.14199 -0.00000 0.00003 -0.00005 -0.00002 3.14198 D1 0.00105 -0.00000 0.00001 -0.00000 0.00001 0.00106 D2 3.11679 -0.00000 0.00003 -0.00005 -0.00002 3.11677 D3 0.00667 0.00000 -0.00001 -0.00002 -0.00003 0.00664 D4 -3.11240 -0.00000 -0.00002 -0.00001 -0.00003 -3.11243 D5 1.28183 -0.00000 -0.00004 -0.00008 -0.00012 1.28172 D6 -0.82096 -0.00000 -0.00003 -0.00009 -0.00012 -0.82108 D7 -2.92017 0.00000 -0.00004 -0.00009 -0.00013 -2.92030 D8 0.00152 -0.00000 0.00004 -0.00010 -0.00006 0.00146 D9 3.11640 -0.00000 -0.00008 -0.00001 -0.00008 3.11632 D10 -0.00231 0.00000 -0.00003 0.00009 0.00006 -0.00225 D11 -3.13227 -0.00000 -0.00000 0.00001 0.00001 -3.13226 D12 -3.11431 0.00000 0.00010 -0.00001 0.00009 -3.11423 D13 0.03892 -0.00000 0.00013 -0.00010 0.00003 0.03895 D14 -1.55441 0.00000 -0.00005 -0.00010 -0.00016 -1.55456 D15 2.58269 -0.00000 -0.00003 -0.00016 -0.00019 2.58250 D16 0.54421 -0.00000 -0.00002 -0.00016 -0.00019 0.54403 D17 1.55466 0.00000 -0.00019 0.00001 -0.00018 1.55448 D18 -0.59143 -0.00000 -0.00017 -0.00004 -0.00022 -0.59165 D19 -2.62991 -0.00000 -0.00016 -0.00005 -0.00021 -2.63011 D20 -0.00029 0.00000 -0.00004 0.00008 0.00004 -0.00024 D21 3.13366 0.00000 -0.00001 0.00004 0.00002 3.13369 D22 -0.00104 0.00000 0.00002 -0.00003 -0.00000 -0.00104 D23 -3.13484 0.00000 -0.00000 0.00002 0.00002 -3.13483 D24 0.00197 -0.00000 0.00000 -0.00004 -0.00004 0.00193 D25 3.13140 0.00000 -0.00003 0.00005 0.00002 3.13143 D26 -0.00851 0.00000 -0.00000 0.00002 0.00001 -0.00850 D27 -3.12403 0.00000 -0.00002 0.00006 0.00004 -3.12399 D28 0.01397 -0.00000 -0.00001 -0.00003 -0.00003 0.01394 D29 -3.14159 -0.00000 0.00001 0.00002 0.00003 -3.14156 D30 0.92970 -0.00000 0.00011 -0.00036 -0.00025 0.92945 D31 3.04418 -0.00000 0.00010 -0.00033 -0.00023 3.04395 D32 -1.12483 -0.00000 0.00010 -0.00034 -0.00024 -1.12508 D33 3.05798 0.00000 0.00009 -0.00028 -0.00019 3.05778 D34 -1.11073 0.00000 0.00007 -0.00025 -0.00018 -1.11090 D35 1.00345 -0.00000 0.00007 -0.00026 -0.00019 1.00326 D36 -1.13836 -0.00000 0.00010 -0.00032 -0.00022 -1.13858 D37 0.97612 0.00000 0.00009 -0.00029 -0.00020 0.97592 D38 3.09029 -0.00000 0.00009 -0.00030 -0.00021 3.09008 D39 -1.05797 -0.00000 0.00001 -0.00003 -0.00003 -1.05799 D40 1.07175 -0.00000 0.00002 -0.00005 -0.00002 1.07173 D41 3.13582 -0.00000 0.00001 -0.00004 -0.00004 3.13578 D42 3.11585 0.00000 -0.00000 -0.00003 -0.00003 3.11582 D43 -1.03762 -0.00000 0.00002 -0.00005 -0.00003 -1.03765 D44 1.02645 0.00000 0.00000 -0.00004 -0.00004 1.02641 D45 1.00837 0.00000 0.00001 -0.00002 -0.00001 1.00836 D46 3.13809 -0.00000 0.00003 -0.00004 -0.00001 3.13808 D47 -1.08103 -0.00000 0.00001 -0.00004 -0.00002 -1.08105 D48 -0.01084 0.00000 -0.00003 -0.00001 -0.00005 -0.01088 D49 -3.13942 0.00000 -0.00001 -0.00001 -0.00003 -3.13945 D50 2.07156 -0.00000 -0.00001 -0.00004 -0.00005 2.07151 D51 -1.05703 -0.00000 0.00001 -0.00004 -0.00003 -1.05706 D52 -2.10959 -0.00000 -0.00002 -0.00004 -0.00007 -2.10966 D53 1.04500 -0.00000 -0.00000 -0.00004 -0.00005 1.04496 D54 1.00845 0.00000 -0.00000 -0.00007 -0.00007 1.00837 D55 3.10334 -0.00000 0.00001 -0.00008 -0.00007 3.10327 D56 -1.08997 0.00000 -0.00000 -0.00005 -0.00006 -1.09002 D57 -1.13122 -0.00000 -0.00000 -0.00007 -0.00007 -1.13129 D58 0.96367 -0.00000 0.00001 -0.00008 -0.00007 0.96360 D59 3.05355 0.00000 -0.00000 -0.00005 -0.00006 3.05349 D60 3.08743 -0.00000 -0.00001 -0.00007 -0.00008 3.08735 D61 -1.10086 -0.00000 0.00000 -0.00008 -0.00008 -1.10094 D62 0.98902 0.00000 -0.00001 -0.00005 -0.00006 0.98895 D63 2.36262 0.00000 -0.00004 0.00019 0.00015 2.36277 D64 -0.80742 0.00000 -0.00002 0.00013 0.00012 -0.80730 D65 -1.76937 0.00000 -0.00004 0.00019 0.00015 -1.76923 D66 1.34377 0.00000 -0.00002 0.00013 0.00012 1.34389 D67 0.30229 0.00000 -0.00003 0.00019 0.00016 0.30245 D68 -2.86775 0.00000 -0.00000 0.00014 0.00013 -2.86761 D69 -0.01291 0.00000 0.00001 0.00003 0.00004 -0.01287 D70 -3.13944 -0.00000 -0.00001 -0.00002 -0.00003 -3.13947 D71 3.10378 0.00000 0.00003 0.00002 0.00005 3.10383 D72 -0.02275 -0.00000 0.00001 -0.00003 -0.00002 -0.02277 D73 2.86817 0.00000 0.00037 0.00013 0.00050 2.86867 D74 -0.27451 0.00000 0.00037 0.00014 0.00051 -0.27400 D75 -0.28925 0.00000 0.00039 0.00018 0.00057 -0.28868 D76 2.85125 0.00000 0.00038 0.00020 0.00058 2.85183 D77 3.13050 0.00000 0.00003 0.00002 0.00004 3.13054 D78 -0.02972 0.00000 0.00005 0.00002 0.00006 -0.02965 D79 -0.01001 0.00000 0.00003 0.00000 0.00003 -0.00998 D80 3.11296 0.00000 0.00005 0.00001 0.00005 3.11301 D81 -3.13365 -0.00000 -0.00002 -0.00001 -0.00004 -3.13369 D82 -0.00080 -0.00000 -0.00003 -0.00002 -0.00005 -0.00085 D83 0.00687 -0.00000 -0.00003 -0.00000 -0.00003 0.00685 D84 3.13973 -0.00000 -0.00003 -0.00001 -0.00004 3.13969 D85 0.00633 -0.00000 -0.00001 -0.00000 -0.00002 0.00632 D86 3.13849 0.00000 -0.00000 0.00000 0.00000 3.13849 D87 -3.11688 -0.00000 -0.00003 -0.00001 -0.00004 -3.11692 D88 0.01527 -0.00000 -0.00002 0.00000 -0.00002 0.01526 D89 3.13870 0.00000 -0.00001 -0.00000 -0.00001 3.13869 D90 0.00060 0.00000 -0.00001 0.00000 -0.00001 0.00059 D91 0.00651 -0.00000 -0.00002 -0.00001 -0.00003 0.00648 D92 -3.13159 -0.00000 -0.00002 -0.00001 -0.00003 -3.13161 D93 3.14140 -0.00000 0.00001 0.00000 0.00001 3.14142 D94 0.00360 -0.00000 0.00001 -0.00000 0.00001 0.00361 D95 -0.00369 -0.00000 0.00001 0.00000 0.00002 -0.00368 D96 -3.14149 -0.00000 0.00001 -0.00001 0.00001 -3.14148 D97 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00011 D98 -3.13293 0.00000 0.00001 0.00001 0.00002 -3.13291 D99 3.13767 0.00000 0.00001 0.00001 0.00001 3.13769 D100 0.00486 0.00000 0.00001 0.00001 0.00003 0.00488 D101 -3.12899 -0.00000 0.00002 -0.00000 0.00001 -3.12898 D102 0.01326 -0.00000 0.00002 -0.00001 0.00001 0.01328 D103 0.00032 0.00000 -0.00000 -0.00000 -0.00000 0.00031 D104 -3.14061 0.00000 0.00000 -0.00001 -0.00001 -3.14062 D105 -0.00979 -0.00000 -0.00003 -0.00001 -0.00003 -0.00982 D106 3.12950 0.00000 -0.00002 -0.00000 -0.00002 3.12948 D107 -3.13878 -0.00000 -0.00001 -0.00001 -0.00001 -3.13880 D108 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D109 3.14075 -0.00000 0.00000 0.00001 0.00001 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 0.00000 -0.00092 D111 -0.00152 0.00000 -0.00001 0.00002 0.00001 -0.00151 D112 3.14000 0.00000 -0.00000 0.00001 0.00000 3.14000 D113 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D114 0.00058 -0.00000 0.00001 -0.00001 -0.00001 0.00057 D115 0.00068 -0.00000 -0.00000 0.00001 0.00000 0.00069 D116 -3.14094 -0.00000 0.00000 -0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00013 D118 -3.14082 0.00000 0.00001 -0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00079 0.00000 -0.00000 0.00001 0.00001 0.00080 D121 3.13859 0.00000 0.00001 0.00001 0.00002 3.13861 D122 -0.00074 0.00000 -0.00001 0.00001 0.00000 -0.00074 D123 -0.00362 0.00000 0.00000 0.00001 0.00001 -0.00361 D124 3.14024 0.00000 -0.00001 0.00000 -0.00001 3.14023 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002719 0.000006 NO RMS Displacement 0.000455 0.000004 NO Predicted change in Energy=-7.784251D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965547 7.979130 6.699034 2 9 0 -1.993370 10.817142 2.790145 3 9 0 2.391350 9.345645 -0.041482 4 8 0 1.083781 8.428149 4.480428 5 7 0 1.110825 11.214411 5.090850 6 7 0 2.125470 10.940953 5.939144 7 7 0 2.681274 12.650960 4.565754 8 7 0 -0.489314 7.380012 6.492227 9 7 0 3.766304 4.200122 11.972483 10 6 0 3.039726 11.827193 5.584379 11 6 0 1.459723 12.231562 4.281819 12 6 0 -0.109755 10.438876 5.114192 13 6 0 -0.053205 9.196240 4.182515 14 6 0 -1.352522 8.344357 4.379558 15 6 0 -1.369643 7.119291 3.455737 16 6 0 -1.475289 7.895483 5.810106 17 6 0 -2.183691 7.277428 8.054140 18 6 0 -0.864037 7.030305 7.772082 19 6 0 2.981196 4.682110 11.262306 20 6 0 0.123649 6.433690 8.681899 21 6 0 -0.110296 6.363595 10.063706 22 6 0 0.820320 5.787818 10.912949 23 6 0 2.016346 5.273887 10.389991 24 6 0 2.265667 5.345214 9.012267 25 6 0 1.325241 5.920396 8.171876 26 6 0 0.071807 9.645998 2.730734 27 6 0 1.188363 9.284959 1.974609 28 6 0 1.303024 9.709750 0.659640 29 6 0 0.339151 10.493471 0.044255 30 6 0 -0.779405 10.860766 0.785811 31 6 0 -0.891948 10.436195 2.100049 32 1 0 3.997298 11.884091 6.084800 33 1 0 0.801738 12.632186 3.523373 34 1 0 0.898571 7.980555 5.330021 35 1 0 -2.210906 8.979248 4.143884 36 1 0 -2.733869 7.069677 8.960699 37 1 0 -1.020163 6.777487 10.485710 38 1 0 0.631364 5.741072 11.979980 39 1 0 3.190426 4.947745 8.607814 40 1 0 1.513518 5.968769 7.105252 41 1 0 1.961021 8.672177 2.421653 42 1 0 0.462274 10.806552 -0.986392 43 1 0 -1.565950 11.472029 0.357224 44 1 0 -0.941753 11.087709 4.836174 45 1 0 -0.251846 10.114971 6.146561 46 1 0 -0.489922 6.496955 3.635356 47 1 0 -2.265008 6.519313 3.637281 48 1 0 -1.371348 7.427366 2.407365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927357 0.000000 3 F 8.717698 5.423023 0.000000 4 O 4.639061 4.246551 4.795748 0.000000 5 N 5.447027 3.884211 5.610067 2.852473 0.000000 6 N 5.938710 5.186170 6.195448 3.086609 1.350513 7 N 7.633051 5.326159 5.677657 4.515684 2.192193 8 N 2.556060 5.270811 7.406165 2.760535 4.384851 9 N 9.349224 12.699374 13.141622 9.011272 10.178835 10 C 7.218957 5.844655 6.182943 4.074056 2.083202 11 C 6.596144 4.018647 5.280850 3.827105 1.345681 12 C 4.088719 3.015342 5.833665 2.422645 1.446310 13 C 4.036826 2.886218 4.882655 1.404085 2.500610 14 C 2.848720 3.008585 5.879179 2.439830 3.848536 15 C 3.715536 3.808693 5.597522 2.963510 5.059281 16 C 1.737256 4.233753 7.162049 2.932681 4.268559 17 C 1.714642 6.346293 9.526154 4.977143 5.927458 18 C 2.543236 6.358869 8.775540 4.072216 5.347506 19 C 8.188867 11.582851 12.242226 7.976645 9.179113 20 C 3.982872 7.642590 9.472028 4.748903 6.060152 21 C 4.699301 8.734113 10.828927 6.071342 7.053427 22 C 6.073856 9.959462 11.624363 6.958310 7.964241 23 C 6.764670 10.225612 11.204260 6.763281 8.011908 24 C 6.297155 9.316447 9.898970 5.607041 7.152527 25 C 4.981818 7.997145 8.962598 4.469219 6.129053 26 C 5.267957 2.374881 3.627075 2.359804 3.018215 27 C 6.424979 3.624377 2.348506 2.650319 3.666027 28 C 7.595394 4.078183 1.344841 4.035962 4.683649 29 C 7.844044 3.617365 2.352951 4.949713 5.155905 30 C 6.931756 2.343708 3.610220 4.799925 4.715018 31 C 5.611385 1.354430 4.068845 3.688083 3.682609 32 H 8.006698 6.919626 6.823057 4.796470 3.125401 33 H 6.777034 3.412424 5.102589 4.320814 2.136026 34 H 4.099465 4.781267 5.739764 0.977983 3.249627 35 H 2.845788 2.292986 6.231556 3.357370 4.114194 36 H 2.448655 7.257242 10.605996 6.040921 6.851001 37 H 4.423503 8.745722 11.360264 6.573787 7.302870 38 H 6.770160 10.821681 12.673043 7.979244 8.811778 39 H 7.122411 9.755348 9.736034 5.795384 7.480967 40 H 4.926316 7.377338 7.952966 3.622557 5.633536 41 H 6.561050 4.513742 2.589550 2.251146 3.782909 42 H 8.877503 4.504724 2.597776 5.994097 6.125344 43 H 7.374128 2.555518 4.510066 5.769497 5.444145 44 H 4.150813 2.316320 6.159211 3.361934 2.072195 45 H 3.497315 3.845969 6.772756 2.721262 2.044545 46 H 4.208526 4.651746 5.471370 2.630627 5.189917 47 H 3.463547 4.388936 6.572907 3.945749 5.962638 48 H 4.611326 3.467565 4.882063 3.365533 5.263457 6 7 8 9 10 6 N 0.000000 7 N 2.262574 0.000000 8 N 4.452336 6.445682 0.000000 9 N 9.194146 11.289534 7.632509 0.000000 10 C 1.321796 1.358189 5.749411 9.975370 0.000000 11 C 2.203546 1.322384 5.676459 11.356525 2.087243 12 C 2.434924 3.603324 3.376343 10.048981 3.473863 13 C 3.297938 4.422594 2.970462 10.011665 4.295737 14 C 4.612055 5.903644 2.477591 10.051346 5.733549 15 C 5.743538 6.945605 3.172259 10.365060 6.792495 16 C 4.717733 6.437390 1.305046 8.894092 5.991215 17 C 6.038501 8.044350 2.306731 7.760519 7.354194 18 C 5.252617 7.378450 1.378673 6.862460 6.560148 19 C 8.260838 10.413278 6.486661 1.163210 9.126582 20 C 5.643174 7.882800 2.462907 5.393116 6.869353 21 C 6.554606 8.806321 3.732589 4.832398 7.735497 22 C 7.279901 9.531671 4.877808 3.510300 8.354249 23 C 7.206773 9.422583 5.089858 2.592220 8.190667 24 C 6.385612 8.562601 4.252167 3.510844 7.373306 25 C 5.552608 7.755220 2.871291 4.833502 6.672695 26 C 4.023473 4.382512 4.427005 11.345342 4.659339 27 C 4.397501 4.502530 5.181920 11.509076 4.787581 28 C 5.483196 5.080159 6.531403 12.822018 5.634958 29 C 6.175831 5.530303 7.208074 13.915252 6.305941 30 C 5.916212 5.428541 6.690514 13.790187 6.208542 31 C 4.908995 4.873684 5.365966 12.571907 5.434472 32 H 2.101063 2.151164 6.370433 9.683055 1.081944 33 H 3.232411 2.149317 6.169784 12.299423 3.147117 34 H 3.261942 5.057155 1.907250 8.163202 4.409746 35 H 5.086787 6.131302 3.322070 10.947787 6.144506 36 H 6.908672 8.932527 3.350774 7.717346 8.207795 37 H 6.921034 9.123826 4.073419 5.635918 8.124363 38 H 8.109427 10.340185 5.835878 3.493198 9.151218 39 H 6.646388 8.714184 4.892046 3.494506 7.516028 40 H 5.143628 7.243230 2.525617 5.647397 6.242075 41 H 4.188930 4.576751 4.923760 10.699377 4.595712 42 H 7.123716 6.257166 8.281090 14.916232 7.131620 43 H 6.713155 6.094302 7.452651 14.704686 6.975782 44 H 3.262811 3.955149 4.085857 10.978686 4.118109 45 H 2.525252 4.187288 2.766925 9.223466 3.752625 46 H 5.647728 6.985263 2.990235 9.638391 6.683453 47 H 6.642723 7.932519 3.470534 10.546609 7.752740 48 H 6.086582 6.954733 4.179273 11.327049 6.993530 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392933 1.554145 0.000000 14 C 4.798817 2.543849 1.566128 0.000000 15 C 5.901105 3.918857 2.564163 1.534446 0.000000 16 C 5.454497 2.969483 2.522567 1.504336 2.481268 17 C 7.214452 4.789495 4.817706 3.915575 4.672579 18 C 6.680933 4.387673 4.270095 3.670772 4.346768 19 C 10.394052 8.971825 8.927957 8.919943 9.263486 20 C 7.400076 5.368847 5.282747 4.933545 5.478388 21 C 8.386192 6.411365 6.528058 6.146224 6.769216 22 C 9.268364 7.491526 7.594678 7.344544 7.885352 23 C 9.275173 7.683194 7.628935 7.543365 7.934375 24 C 8.393359 6.839811 6.598036 6.599102 6.872980 25 C 7.414948 5.641392 5.342871 5.237144 5.562528 26 C 3.319235 2.518431 1.524984 2.538031 2.997941 27 C 3.752242 3.587982 2.534602 3.622791 3.664322 28 C 4.416364 4.729757 3.809684 4.770117 4.655296 29 C 4.715251 5.090065 4.354532 5.125944 5.093454 30 C 4.372053 4.400148 3.851702 4.424454 4.634168 31 C 3.676114 3.113983 2.564691 3.127951 3.614960 32 H 3.132213 4.460785 5.220135 6.637631 7.643255 33 H 1.081057 2.858694 3.601544 4.874359 5.925494 34 H 4.414145 2.665829 1.923678 2.470456 3.065862 35 H 4.906128 2.736211 2.168928 1.093367 2.154230 36 H 8.131617 5.747442 5.877012 4.951745 5.671700 37 H 8.624675 6.564130 6.820237 6.312735 7.046949 38 H 10.103184 8.352105 8.556126 8.275223 8.863760 39 H 8.646592 7.297198 6.939317 7.074849 7.214828 40 H 6.870025 5.155695 4.627481 4.613785 4.791167 41 H 4.047313 3.828722 2.726240 3.862697 3.817605 42 H 5.547937 6.138366 5.438421 6.176514 6.056759 43 H 5.013386 5.081010 4.701113 5.099712 5.346554 44 H 2.717130 1.091100 2.189622 2.811265 4.223391 45 H 3.299499 1.091279 2.177385 2.732922 4.179007 46 H 6.091366 4.227319 2.788591 2.170440 1.092463 47 H 6.849733 4.710558 3.515009 2.171265 1.092982 48 H 5.882928 4.241193 2.831531 2.175033 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.433005 0.000000 18 C 2.229688 1.371902 0.000000 19 C 7.740317 6.610905 5.699254 0.000000 20 C 3.597309 2.535703 1.469435 4.229907 0.000000 21 C 4.722605 3.028599 2.502832 3.717709 1.403223 22 C 5.979221 4.406338 3.774372 2.452350 2.424889 23 C 6.327687 5.206792 4.270252 1.429010 2.800897 24 C 5.545490 4.944517 3.764656 2.452420 2.425318 25 C 4.161958 3.764041 2.486900 3.718373 1.402647 26 C 3.865274 6.247883 5.756113 10.290406 6.762985 27 C 4.872035 7.236133 6.550305 10.519591 7.365534 28 C 6.126817 8.529478 7.903316 11.853689 8.745291 29 C 6.579269 8.992548 8.553390 12.907246 9.546578 30 C 5.875432 8.224411 7.967909 12.730862 9.097401 31 C 4.534317 6.862769 6.616103 11.491636 7.769957 32 H 6.777438 7.956398 7.073806 8.927910 7.173350 33 H 5.731523 7.623258 7.225469 11.306849 8.092685 34 H 2.423414 4.173195 3.158073 7.099935 3.772053 35 H 2.119428 4.264626 4.333158 9.802819 5.702946 36 H 3.491735 1.080604 2.215995 6.607559 2.940683 37 H 4.828905 2.741582 2.729848 4.583076 2.163385 38 H 6.866354 5.069235 4.648092 2.675475 3.408054 39 H 6.187505 5.883461 4.634023 2.675943 3.408613 40 H 3.784521 4.035137 2.687804 4.592458 2.152604 41 H 4.888057 7.130840 6.269273 9.752874 6.897640 42 H 7.643355 10.059179 9.629642 13.924237 10.616612 43 H 6.521796 8.787423 8.671892 13.627192 9.876225 44 H 3.379869 5.139646 5.008804 9.885161 6.130626 45 H 2.556588 3.927153 3.540093 8.132612 4.485617 46 H 2.767014 4.796211 4.187711 8.573955 5.084100 47 H 2.690478 4.482186 4.395499 9.436047 5.582220 48 H 3.436362 5.706877 5.403258 10.241633 6.526268 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411749 1.402885 0.000000 24 C 2.790667 2.428480 1.401917 0.000000 25 C 2.415825 2.790341 2.411562 1.386179 0.000000 26 C 8.036155 9.077139 9.031101 7.922589 6.712468 27 C 8.697952 9.605174 9.359108 8.137002 7.053023 28 C 10.081204 10.988398 10.717529 9.473237 8.413880 29 C 10.846533 11.853405 11.708599 10.518615 9.377826 30 C 10.332065 11.439093 11.457299 10.361870 9.131853 31 C 8.978690 10.109722 10.189736 9.146987 7.885141 32 H 7.948578 8.400521 8.133489 7.370585 6.860134 33 H 9.105108 10.072316 10.137567 9.239643 8.181122 34 H 5.102955 5.998609 5.846261 4.730001 3.535880 35 H 6.804300 8.074268 8.403166 7.546328 6.171356 36 H 2.932287 4.252847 5.275630 5.288836 4.291790 37 H 1.085013 2.132923 3.389744 3.875451 3.404314 38 H 2.147022 1.084641 2.159746 3.411007 3.874955 39 H 3.875438 3.411271 2.158932 1.084778 2.148256 40 H 3.397810 3.874510 3.394880 2.142722 1.084194 41 H 8.247477 9.040069 8.662900 7.389025 6.406371 42 H 11.923606 12.919374 12.745494 11.534801 10.416003 43 H 11.064846 12.224070 12.325024 11.275146 10.012412 44 H 7.094763 8.253541 8.567132 7.791248 6.554944 45 H 5.425576 6.526274 6.825502 6.107432 4.917678 46 H 6.440930 7.428524 7.307692 6.150687 4.920087 47 H 6.779821 7.936604 8.091981 7.127131 5.814735 48 H 7.832076 8.935126 8.935113 7.822273 6.540041 26 27 28 29 30 26 C 0.000000 27 C 1.395984 0.000000 28 C 2.410268 1.386628 0.000000 29 C 2.829639 2.430623 1.386351 0.000000 30 C 2.446007 2.787206 2.382702 1.391394 0.000000 31 C 1.396782 2.380919 2.724042 2.396910 1.385694 32 H 5.627459 5.615983 6.435777 7.197502 7.207174 33 H 3.174649 3.708379 4.122243 4.110031 3.623836 34 H 3.195861 3.611680 4.996613 5.879372 5.635695 35 H 2.766284 4.044038 5.002128 5.059903 4.106818 36 H 7.302171 8.312450 9.600732 10.033384 9.220687 37 H 8.340287 9.143513 10.514133 11.166031 10.527068 38 H 10.055351 10.629056 12.014642 12.850378 12.389953 39 H 8.144902 8.174294 9.455815 10.593365 10.578615 40 H 5.893805 6.117707 7.455545 8.468160 8.314112 41 H 2.147787 1.082751 2.148070 3.405818 3.869862 42 H 3.913615 3.407342 2.149246 1.084165 2.164581 43 H 3.413237 3.871104 3.380546 2.164471 1.084427 44 H 2.745671 3.996980 4.937735 4.995630 4.059963 45 H 3.463028 4.490914 5.717353 6.142530 5.438030 46 H 3.324206 3.653449 4.731974 5.436497 5.219822 47 H 4.007329 4.726420 5.637027 5.956963 5.402417 48 H 2.666381 3.192186 3.926332 4.232150 3.842924 31 32 33 34 35 31 C 0.000000 32 H 6.471427 0.000000 33 H 3.117178 4.163190 0.000000 34 H 4.434957 5.040773 4.991094 0.000000 35 H 2.835420 7.123697 4.775460 3.474645 0.000000 36 H 7.860956 8.761164 8.544386 5.215951 5.207846 37 H 9.149966 8.403590 9.277443 5.631167 6.817945 38 H 11.044351 9.155290 10.910118 7.022011 8.942521 39 H 9.441391 7.424927 9.518824 5.019409 8.084186 40 H 7.127146 6.496270 7.598527 2.752615 5.630632 41 H 3.369662 5.280290 4.270761 3.172656 4.523864 42 H 3.390753 7.978674 4.877106 6.933519 6.066685 43 H 2.136509 7.995289 4.120244 6.556902 4.579162 44 H 2.813064 5.156308 2.673690 3.644870 2.556486 45 H 4.109401 4.603132 3.785172 2.558501 3.022995 46 H 4.246928 7.426719 6.270724 2.645916 3.063032 47 H 4.426098 8.601608 6.839965 3.874123 2.512142 48 H 3.062241 7.887222 5.749602 3.741719 2.475619 36 37 38 39 40 36 H 0.000000 37 H 2.312535 0.000000 38 H 4.712329 2.456531 0.000000 39 H 6.302728 4.960192 4.306933 0.000000 40 H 4.763924 4.301286 4.959135 2.472287 0.000000 41 H 8.207870 8.803768 10.085682 7.324713 5.426304 42 H 11.096134 12.249086 13.921727 11.567940 9.485988 43 H 9.734707 11.176888 13.143840 11.543900 9.236064 44 H 6.030586 7.106434 9.060639 8.306583 6.113969 45 H 4.832559 5.527867 7.344374 6.678864 4.607232 46 H 5.807115 6.876569 8.453484 6.377331 4.041402 47 H 5.372291 6.965434 8.865397 7.545712 5.158214 48 H 6.703028 8.112048 9.924182 8.087265 5.702639 41 42 43 44 45 41 H 0.000000 42 H 4.291453 0.000000 43 H 4.953843 2.522272 0.000000 44 H 4.482277 5.996050 4.538537 0.000000 45 H 4.566550 7.201894 6.089738 1.771809 0.000000 46 H 3.494537 6.390607 6.054365 4.766669 4.410541 47 H 4.896110 6.869996 5.981376 4.904956 4.824735 48 H 3.557308 5.128222 4.538749 4.413816 4.738996 46 47 48 46 H 0.000000 47 H 1.775228 0.000000 48 H 1.774975 1.770842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293438 0.0722080 0.0655511 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1755598352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000192 -0.000112 0.000173 Rot= 1.000000 0.000005 -0.000005 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2751. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3054 2486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986266 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006912 0.000000629 -0.000000879 2 9 -0.000003552 0.000002668 0.000001388 3 9 -0.000005654 0.000001875 0.000003591 4 8 -0.000007528 0.000000747 0.000008778 5 7 0.000004966 -0.000010265 0.000007398 6 7 -0.000004394 -0.000004956 -0.000004351 7 7 -0.000002617 -0.000003057 0.000002227 8 7 0.000010269 -0.000004869 0.000005150 9 7 0.000001428 -0.000002828 -0.000000356 10 6 0.000000660 0.000006548 -0.000001834 11 6 0.000004766 0.000006893 -0.000004695 12 6 0.000000325 0.000013394 0.000005245 13 6 0.000001983 -0.000014382 0.000006244 14 6 0.000008064 0.000007626 0.000000655 15 6 -0.000006407 -0.000000845 -0.000001575 16 6 -0.000019546 0.000000904 0.000000307 17 6 0.000000599 -0.000002105 0.000005362 18 6 -0.000001463 0.000003077 -0.000007022 19 6 -0.000005335 0.000000267 -0.000002777 20 6 -0.000000396 0.000000299 -0.000003804 21 6 0.000001216 -0.000003419 0.000005992 22 6 -0.000007840 0.000002992 0.000000267 23 6 0.000007440 -0.000004415 -0.000002747 24 6 -0.000001196 -0.000000980 -0.000000476 25 6 0.000000904 0.000000165 -0.000001787 26 6 0.000002680 0.000002751 -0.000005253 27 6 -0.000002607 -0.000000796 0.000002160 28 6 0.000007019 -0.000000524 -0.000009771 29 6 -0.000000924 0.000000789 0.000002970 30 6 -0.000001741 0.000001225 0.000003747 31 6 0.000003639 -0.000001027 -0.000006595 32 1 0.000000180 -0.000002311 0.000000802 33 1 0.000002828 -0.000000759 0.000000035 34 1 0.000002640 0.000004698 -0.000010191 35 1 0.000001285 0.000001351 0.000000301 36 1 -0.000002581 0.000001555 -0.000000899 37 1 0.000000638 -0.000001051 0.000000167 38 1 -0.000000313 -0.000001167 -0.000000088 39 1 0.000000128 -0.000001344 -0.000002015 40 1 0.000000706 -0.000001353 0.000000276 41 1 -0.000000973 0.000000515 0.000001394 42 1 0.000000274 0.000001141 -0.000000055 43 1 0.000000244 0.000001492 0.000000583 44 1 0.000001324 -0.000001223 0.000003572 45 1 0.000000083 -0.000001513 -0.000000910 46 1 0.000001044 0.000000342 0.000000673 47 1 0.000001059 0.000001635 -0.000000018 48 1 -0.000000236 -0.000000388 -0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019546 RMS 0.000004314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011459 RMS 0.000002100 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= -9.51D-09 DEPred=-7.78D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.45D-03 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00198 0.00263 0.00312 0.00382 0.00672 Eigenvalues --- 0.00834 0.00950 0.01310 0.01580 0.01623 Eigenvalues --- 0.01793 0.01872 0.02042 0.02067 0.02083 Eigenvalues --- 0.02128 0.02138 0.02169 0.02173 0.02175 Eigenvalues --- 0.02184 0.02201 0.02206 0.02209 0.02228 Eigenvalues --- 0.02236 0.02253 0.02259 0.02271 0.02429 Eigenvalues --- 0.02463 0.02484 0.02845 0.03070 0.04489 Eigenvalues --- 0.04617 0.04905 0.05177 0.05451 0.05540 Eigenvalues --- 0.05619 0.05932 0.06226 0.06539 0.06955 Eigenvalues --- 0.07323 0.08411 0.08509 0.09648 0.12729 Eigenvalues --- 0.15293 0.15669 0.15734 0.15942 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16014 Eigenvalues --- 0.16025 0.16062 0.16162 0.16830 0.18359 Eigenvalues --- 0.19123 0.19590 0.20570 0.22027 0.22333 Eigenvalues --- 0.22655 0.22890 0.23100 0.23482 0.23725 Eigenvalues --- 0.24002 0.24594 0.24858 0.24974 0.25000 Eigenvalues --- 0.25034 0.25100 0.25713 0.25813 0.27021 Eigenvalues --- 0.27783 0.28898 0.29265 0.29614 0.30778 Eigenvalues --- 0.31766 0.33222 0.34112 0.34468 0.34534 Eigenvalues --- 0.34577 0.34698 0.34801 0.35124 0.35325 Eigenvalues --- 0.35416 0.35447 0.35471 0.35486 0.35503 Eigenvalues --- 0.35672 0.35872 0.35936 0.36054 0.36425 Eigenvalues --- 0.39671 0.40056 0.41062 0.41635 0.42354 Eigenvalues --- 0.43023 0.43597 0.45374 0.46487 0.46568 Eigenvalues --- 0.46761 0.46900 0.47085 0.47548 0.47620 Eigenvalues --- 0.47773 0.48006 0.50168 0.51228 0.52155 Eigenvalues --- 0.53382 0.54088 0.56184 0.57002 0.59867 Eigenvalues --- 0.64385 0.67136 1.26160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.23478531D-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: 1.71670 -0.71670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033641 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 3.28294 -0.00001 -0.00001 -0.00001 -0.00003 3.28291 R2 3.24020 -0.00000 -0.00001 -0.00000 -0.00001 3.24019 R3 2.55950 0.00000 -0.00000 0.00001 0.00000 2.55951 R4 2.54138 -0.00001 -0.00000 -0.00001 -0.00001 2.54137 R5 2.65334 -0.00001 0.00000 -0.00001 -0.00001 2.65333 R6 1.84812 -0.00001 0.00002 -0.00002 -0.00000 1.84812 R7 2.55210 -0.00001 0.00000 -0.00001 -0.00001 2.55209 R8 2.54297 0.00001 0.00000 0.00001 0.00001 2.54298 R9 2.73313 -0.00000 -0.00000 -0.00001 -0.00001 2.73312 R10 2.49783 0.00000 0.00000 0.00000 0.00000 2.49783 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00001 -0.00001 2.49894 R13 2.46618 0.00001 0.00001 0.00001 0.00001 2.46619 R14 2.60531 -0.00000 0.00001 -0.00001 0.00000 2.60532 R15 2.19815 0.00000 -0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93691 0.00001 -0.00000 0.00002 0.00002 2.93692 R19 2.06188 -0.00000 0.00000 -0.00001 -0.00000 2.06188 R20 2.06222 -0.00000 -0.00000 0.00000 0.00000 2.06222 R21 2.95955 -0.00000 0.00001 -0.00001 -0.00001 2.95955 R22 2.88180 0.00001 0.00000 0.00003 0.00003 2.88183 R23 2.89968 0.00000 -0.00000 0.00001 0.00001 2.89969 R24 2.84278 0.00000 0.00000 0.00000 0.00001 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00001 2.59252 R30 2.04205 0.00000 -0.00000 0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70044 -0.00000 -0.00000 -0.00000 -0.00001 2.70043 R33 2.65171 0.00000 0.00001 0.00000 0.00001 2.65172 R34 2.65062 0.00000 0.00000 -0.00000 0.00000 2.65062 R35 2.61765 -0.00000 -0.00001 -0.00001 -0.00001 2.61764 R36 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R37 2.65107 0.00001 0.00000 0.00001 0.00001 2.65108 R38 2.04967 0.00000 0.00000 -0.00000 0.00000 2.04967 R39 2.64924 0.00000 -0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 -0.00000 0.00000 0.00000 2.61950 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00001 2.63954 R45 2.62035 0.00000 0.00000 0.00001 0.00001 2.62036 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 R48 2.62935 0.00000 0.00000 -0.00000 0.00000 2.62936 R49 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 -0.00000 -0.00000 -0.00001 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00001 0.00001 1.56433 A2 1.85598 0.00000 -0.00002 0.00002 -0.00000 1.85598 A3 1.91335 0.00000 -0.00001 0.00001 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25727 0.00000 0.00000 -0.00000 -0.00000 2.25727 A6 1.78781 -0.00000 0.00001 -0.00001 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 -0.00000 0.00000 1.78490 A8 1.96066 -0.00000 0.00001 -0.00001 -0.00000 1.96065 A9 2.01021 0.00000 -0.00000 0.00001 0.00000 2.01021 A10 2.12150 -0.00000 0.00000 -0.00001 -0.00001 2.12149 A11 2.15145 0.00000 0.00000 0.00000 0.00001 2.15146 A12 1.92852 -0.00000 0.00000 -0.00001 -0.00000 1.92851 A13 2.14611 0.00000 0.00000 0.00000 0.00001 2.14612 A14 2.20849 -0.00000 -0.00001 0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 -0.00000 -0.00001 -0.00001 1.96963 A16 1.89710 0.00000 0.00003 -0.00000 0.00003 1.89712 A17 1.85908 0.00000 -0.00001 0.00001 -0.00000 1.85908 A18 1.92886 0.00000 0.00001 0.00001 0.00001 1.92887 A19 1.91191 -0.00000 -0.00001 -0.00000 -0.00001 1.91190 A20 1.89470 -0.00000 -0.00001 -0.00000 -0.00001 1.89468 A21 1.91735 -0.00000 -0.00000 -0.00001 -0.00001 1.91734 A22 1.92577 0.00000 0.00001 -0.00000 0.00001 1.92578 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 -0.00000 0.00000 0.00000 1.90637 A25 1.91545 0.00000 -0.00001 0.00001 0.00000 1.91546 A26 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A27 1.94742 0.00000 -0.00000 0.00000 0.00000 1.94742 A28 1.92800 0.00000 -0.00000 0.00002 0.00002 1.92802 A29 1.88427 -0.00000 -0.00001 -0.00001 -0.00002 1.88425 A30 1.91069 -0.00000 0.00000 -0.00002 -0.00001 1.91068 A31 1.90188 0.00000 0.00001 -0.00000 0.00001 1.90189 A32 1.89038 0.00000 -0.00000 -0.00000 -0.00000 1.89038 A33 1.92499 -0.00000 -0.00002 -0.00001 -0.00002 1.92497 A34 1.92559 0.00000 0.00001 -0.00000 0.00001 1.92560 A35 1.93110 0.00000 0.00001 0.00001 0.00002 1.93111 A36 1.89616 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 -0.00000 -0.00000 -0.00001 1.89611 A38 1.88899 -0.00000 -0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 -0.00000 0.00000 -0.00000 1.98195 A40 2.14388 0.00000 0.00001 0.00001 0.00002 2.14390 A41 2.15705 -0.00000 -0.00001 -0.00001 -0.00002 2.15703 A42 1.92821 -0.00000 0.00001 -0.00001 0.00000 1.92821 A43 2.10545 -0.00000 -0.00002 -0.00001 -0.00003 2.10542 A44 2.24926 0.00000 0.00001 0.00002 0.00003 2.24930 A45 1.98954 0.00000 -0.00002 0.00001 -0.00001 1.98954 A46 2.08872 -0.00000 0.00000 -0.00001 -0.00000 2.08872 A47 2.20482 -0.00000 0.00002 -0.00001 0.00001 2.20484 A48 2.11523 -0.00000 -0.00000 0.00000 -0.00000 2.11523 A49 2.09353 0.00000 0.00002 -0.00000 0.00002 2.09355 A50 2.07443 -0.00000 -0.00001 -0.00000 -0.00001 2.07441 A51 2.10887 0.00000 0.00001 0.00000 0.00001 2.10888 A52 2.09874 0.00000 0.00001 0.00000 0.00001 2.09875 A53 2.07543 -0.00000 -0.00002 -0.00000 -0.00002 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A55 2.09902 0.00000 -0.00000 0.00000 -0.00000 2.09902 A56 2.09377 0.00000 -0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09542 0.00000 0.00001 0.00000 0.00001 2.09543 A59 2.09361 0.00000 -0.00001 -0.00000 -0.00001 2.09360 A60 2.09008 -0.00000 0.00000 0.00000 0.00001 2.09009 A61 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A62 2.09942 -0.00000 -0.00000 -0.00000 -0.00001 2.09942 A63 2.10899 -0.00000 0.00001 0.00000 0.00001 2.10899 A64 2.08307 0.00000 0.00001 0.00000 0.00002 2.08308 A65 2.09110 -0.00000 -0.00002 -0.00000 -0.00002 2.09107 A66 2.10010 -0.00000 -0.00000 -0.00001 -0.00001 2.10009 A67 2.14140 0.00000 -0.00000 0.00001 0.00001 2.14141 A68 2.04162 -0.00000 0.00001 -0.00001 -0.00000 2.04162 A69 2.09504 0.00000 -0.00000 0.00001 0.00000 2.09505 A70 2.08691 -0.00000 -0.00001 -0.00001 -0.00002 2.08689 A71 2.10123 0.00000 0.00001 0.00000 0.00001 2.10125 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07634 0.00000 -0.00000 0.00000 0.00000 2.07634 A74 2.13725 -0.00000 -0.00000 -0.00001 -0.00001 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00001 2.06188 A76 2.10165 -0.00000 -0.00000 -0.00000 -0.00001 2.10164 A77 2.11966 -0.00000 -0.00000 0.00000 -0.00000 2.11966 A78 2.08276 0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 -0.00000 -0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 -0.00000 0.00001 0.00000 2.08306 A82 2.05229 -0.00000 0.00001 -0.00001 -0.00000 2.05229 A83 2.14783 0.00000 -0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00001 0.00001 0.00002 3.14144 A85 3.14198 -0.00000 -0.00001 -0.00000 -0.00001 3.14196 D1 0.00106 -0.00000 0.00001 -0.00001 -0.00000 0.00105 D2 3.11677 -0.00000 -0.00001 -0.00001 -0.00002 3.11675 D3 0.00664 0.00000 -0.00002 0.00000 -0.00002 0.00663 D4 -3.11243 0.00000 -0.00002 -0.00001 -0.00003 -3.11246 D5 1.28172 -0.00000 -0.00008 0.00005 -0.00003 1.28169 D6 -0.82108 -0.00000 -0.00009 0.00005 -0.00003 -0.82112 D7 -2.92030 0.00000 -0.00009 0.00006 -0.00004 -2.92034 D8 0.00146 0.00000 -0.00004 0.00014 0.00010 0.00155 D9 3.11632 0.00000 -0.00006 0.00015 0.00009 3.11641 D10 -0.00225 -0.00000 0.00005 -0.00014 -0.00010 -0.00235 D11 -3.13226 -0.00000 0.00001 -0.00006 -0.00006 -3.13232 D12 -3.11423 -0.00000 0.00006 -0.00015 -0.00009 -3.11431 D13 0.03895 -0.00000 0.00002 -0.00007 -0.00005 0.03890 D14 -1.55456 0.00000 -0.00011 0.00001 -0.00011 -1.55467 D15 2.58250 -0.00000 -0.00014 0.00001 -0.00013 2.58236 D16 0.54403 -0.00000 -0.00013 0.00000 -0.00013 0.54390 D17 1.55448 0.00000 -0.00013 0.00001 -0.00012 1.55436 D18 -0.59165 -0.00000 -0.00015 0.00001 -0.00014 -0.59179 D19 -2.63011 -0.00000 -0.00015 0.00001 -0.00014 -2.63025 D20 -0.00024 -0.00000 0.00003 -0.00010 -0.00007 -0.00031 D21 3.13369 -0.00000 0.00002 -0.00004 -0.00003 3.13366 D22 -0.00104 0.00000 -0.00000 0.00002 0.00002 -0.00103 D23 -3.13483 -0.00000 0.00001 -0.00004 -0.00003 -3.13485 D24 0.00193 0.00000 -0.00003 0.00007 0.00005 0.00198 D25 3.13143 0.00000 0.00002 -0.00001 0.00001 3.13143 D26 -0.00850 0.00000 0.00001 0.00001 0.00002 -0.00848 D27 -3.12399 0.00000 0.00003 0.00001 0.00004 -3.12395 D28 0.01394 -0.00000 -0.00003 -0.00000 -0.00003 0.01391 D29 -3.14156 -0.00000 0.00002 -0.00001 0.00001 -3.14155 D30 0.92945 -0.00000 -0.00018 0.00011 -0.00007 0.92938 D31 3.04395 0.00000 -0.00017 0.00010 -0.00006 3.04388 D32 -1.12508 -0.00000 -0.00018 0.00011 -0.00006 -1.12514 D33 3.05778 -0.00000 -0.00014 0.00010 -0.00004 3.05774 D34 -1.11090 0.00000 -0.00013 0.00010 -0.00003 -1.11093 D35 1.00326 0.00000 -0.00014 0.00010 -0.00003 1.00322 D36 -1.13858 -0.00000 -0.00016 0.00010 -0.00005 -1.13863 D37 0.97592 0.00000 -0.00014 0.00010 -0.00005 0.97588 D38 3.09008 -0.00000 -0.00015 0.00011 -0.00005 3.09004 D39 -1.05799 0.00000 -0.00002 0.00000 -0.00002 -1.05801 D40 1.07173 -0.00000 -0.00002 -0.00000 -0.00002 1.07171 D41 3.13578 0.00000 -0.00003 0.00001 -0.00002 3.13576 D42 3.11582 0.00000 -0.00002 0.00001 -0.00001 3.11581 D43 -1.03765 -0.00000 -0.00002 0.00001 -0.00001 -1.03766 D44 1.02641 0.00000 -0.00003 0.00001 -0.00001 1.02639 D45 1.00836 -0.00000 -0.00001 -0.00000 -0.00001 1.00835 D46 3.13808 -0.00000 -0.00001 -0.00001 -0.00001 3.13807 D47 -1.08105 -0.00000 -0.00002 -0.00000 -0.00002 -1.08107 D48 -0.01088 0.00000 -0.00003 0.00000 -0.00003 -0.01091 D49 -3.13945 -0.00000 -0.00002 -0.00002 -0.00004 -3.13949 D50 2.07151 -0.00000 -0.00004 -0.00000 -0.00004 2.07147 D51 -1.05706 -0.00000 -0.00002 -0.00003 -0.00005 -1.05711 D52 -2.10966 -0.00000 -0.00005 0.00001 -0.00004 -2.10970 D53 1.04496 -0.00000 -0.00003 -0.00002 -0.00005 1.04491 D54 1.00837 0.00000 -0.00005 0.00000 -0.00005 1.00832 D55 3.10327 0.00000 -0.00005 -0.00001 -0.00006 3.10321 D56 -1.09002 0.00000 -0.00004 0.00001 -0.00004 -1.09006 D57 -1.13129 -0.00000 -0.00005 -0.00001 -0.00007 -1.13136 D58 0.96360 -0.00000 -0.00005 -0.00002 -0.00007 0.96353 D59 3.05349 -0.00000 -0.00004 -0.00001 -0.00005 3.05344 D60 3.08735 0.00000 -0.00006 -0.00000 -0.00006 3.08729 D61 -1.10094 -0.00000 -0.00006 -0.00001 -0.00007 -1.10101 D62 0.98895 0.00000 -0.00005 -0.00000 -0.00005 0.98890 D63 2.36277 0.00000 0.00010 -0.00005 0.00006 2.36282 D64 -0.80730 0.00000 0.00008 -0.00005 0.00003 -0.80727 D65 -1.76923 0.00000 0.00010 -0.00004 0.00006 -1.76916 D66 1.34389 0.00000 0.00008 -0.00004 0.00004 1.34393 D67 0.30245 -0.00000 0.00012 -0.00005 0.00007 0.30252 D68 -2.86761 -0.00000 0.00010 -0.00005 0.00004 -2.86757 D69 -0.01287 -0.00000 0.00003 -0.00000 0.00003 -0.01284 D70 -3.13947 -0.00000 -0.00002 0.00001 -0.00001 -3.13948 D71 3.10383 0.00000 0.00003 0.00001 0.00004 3.10387 D72 -0.02277 0.00000 -0.00002 0.00002 0.00000 -0.02277 D73 2.86867 0.00000 0.00036 0.00016 0.00051 2.86919 D74 -0.27400 0.00000 0.00036 0.00015 0.00051 -0.27349 D75 -0.28868 0.00000 0.00041 0.00015 0.00055 -0.28813 D76 2.85183 0.00000 0.00042 0.00014 0.00055 2.85238 D77 3.13054 -0.00000 0.00003 -0.00000 0.00003 3.13057 D78 -0.02965 0.00000 0.00005 0.00000 0.00005 -0.02960 D79 -0.00998 -0.00000 0.00002 0.00000 0.00003 -0.00995 D80 3.11301 0.00000 0.00004 0.00001 0.00005 3.11306 D81 -3.13369 0.00000 -0.00003 0.00000 -0.00002 -3.13371 D82 -0.00085 0.00000 -0.00004 0.00001 -0.00003 -0.00088 D83 0.00685 -0.00000 -0.00002 -0.00000 -0.00002 0.00682 D84 3.13969 -0.00000 -0.00003 -0.00000 -0.00003 3.13965 D85 0.00632 -0.00000 -0.00001 -0.00000 -0.00001 0.00630 D86 3.13849 0.00000 0.00000 0.00000 0.00001 3.13850 D87 -3.11692 -0.00000 -0.00003 -0.00001 -0.00003 -3.11695 D88 0.01526 -0.00000 -0.00001 -0.00000 -0.00002 0.01524 D89 3.13869 0.00000 -0.00001 0.00001 0.00000 3.13869 D90 0.00059 0.00000 -0.00001 0.00000 -0.00001 0.00059 D91 0.00648 0.00000 -0.00002 0.00000 -0.00001 0.00647 D92 -3.13161 -0.00000 -0.00002 -0.00000 -0.00002 -3.13164 D93 3.14142 -0.00000 0.00001 -0.00001 0.00000 3.14142 D94 0.00361 -0.00000 0.00000 -0.00001 -0.00000 0.00361 D95 -0.00368 -0.00000 0.00001 -0.00000 0.00001 -0.00367 D96 -3.14148 -0.00000 0.00001 -0.00000 0.00001 -3.14148 D97 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00010 D98 -3.13291 0.00000 0.00001 -0.00000 0.00001 -3.13289 D99 3.13769 0.00000 0.00001 0.00000 0.00001 3.13769 D100 0.00488 0.00000 0.00002 -0.00000 0.00002 0.00490 D101 -3.12898 -0.00000 0.00001 -0.00001 0.00000 -3.12898 D102 0.01328 -0.00000 0.00001 -0.00002 -0.00001 0.01326 D103 0.00031 0.00000 -0.00000 0.00002 0.00001 0.00033 D104 -3.14062 0.00000 -0.00001 0.00000 -0.00000 -3.14062 D105 -0.00982 0.00000 -0.00002 0.00002 -0.00001 -0.00983 D106 3.12948 0.00000 -0.00001 0.00000 -0.00001 3.12947 D107 -3.13880 -0.00000 -0.00001 -0.00001 -0.00002 -3.13882 D108 0.00050 -0.00000 0.00000 -0.00002 -0.00002 0.00048 D109 3.14075 -0.00000 0.00001 -0.00001 -0.00001 3.14075 D110 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 0.00000 0.00001 0.00000 0.00001 -0.00150 D112 3.14000 0.00000 0.00000 0.00001 0.00002 3.14002 D113 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D115 0.00069 -0.00000 0.00000 -0.00001 -0.00001 0.00067 D116 -3.14094 -0.00000 0.00000 -0.00001 -0.00001 -3.14094 D117 0.00013 0.00000 -0.00000 0.00001 0.00001 0.00014 D118 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14081 D119 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00001 -0.00001 0.00001 3.13861 D122 -0.00074 0.00000 0.00000 0.00001 0.00001 -0.00073 D123 -0.00361 0.00000 0.00001 -0.00000 0.00001 -0.00361 D124 3.14023 0.00000 -0.00001 0.00001 0.00001 3.14024 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002063 0.000006 NO RMS Displacement 0.000336 0.000004 NO Predicted change in Energy=-4.056428D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965582 7.979231 6.699119 2 9 0 -1.993424 10.817131 2.790071 3 9 0 2.391280 9.345508 -0.041515 4 8 0 1.083726 8.428143 4.480420 5 7 0 1.110954 11.214345 5.090826 6 7 0 2.125506 10.940889 5.939223 7 7 0 2.681539 12.650748 4.565740 8 7 0 -0.489363 7.380099 6.492266 9 7 0 3.766409 4.200225 11.972417 10 6 0 3.039831 11.827075 5.584494 11 6 0 1.460013 12.231365 4.281691 12 6 0 -0.109697 10.438934 5.114169 13 6 0 -0.053235 9.196266 4.182516 14 6 0 -1.352586 8.344453 4.379612 15 6 0 -1.369804 7.119369 3.455810 16 6 0 -1.475353 7.895590 5.810168 17 6 0 -2.183717 7.277503 8.054199 18 6 0 -0.864070 7.030353 7.772114 19 6 0 2.981265 4.682188 11.262264 20 6 0 0.123634 6.433722 8.681900 21 6 0 -0.110561 6.363035 10.063641 22 6 0 0.820080 5.787279 10.912863 23 6 0 2.016393 5.273945 10.389963 24 6 0 2.265955 5.345846 9.012315 25 6 0 1.325500 5.921005 8.171940 26 6 0 0.071760 9.645981 2.730705 27 6 0 1.188304 9.284902 1.974587 28 6 0 1.302966 9.709645 0.659598 29 6 0 0.339099 10.493360 0.044197 30 6 0 -0.779454 10.860688 0.785744 31 6 0 -0.891999 10.436160 2.099991 32 1 0 3.997348 11.883970 6.085020 33 1 0 0.802147 12.631934 3.523114 34 1 0 0.898534 7.980607 5.330046 35 1 0 -2.210933 8.979400 4.143956 36 1 0 -2.733908 7.069780 8.960756 37 1 0 -1.020661 6.776427 10.485626 38 1 0 0.630917 5.740075 11.979838 39 1 0 3.190928 4.948836 8.607898 40 1 0 1.513986 5.969796 7.105374 41 1 0 1.960954 8.672136 2.421666 42 1 0 0.462225 10.806409 -0.986460 43 1 0 -1.565995 11.471941 0.357135 44 1 0 -0.941647 11.087824 4.836149 45 1 0 -0.251823 10.115051 6.146541 46 1 0 -0.490074 6.497030 3.635394 47 1 0 -2.265159 6.519403 3.637426 48 1 0 -1.371565 7.427409 2.407428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927416 0.000000 3 F 8.717731 5.423024 0.000000 4 O 4.639078 4.246575 4.795743 0.000000 5 N 5.447082 3.884381 5.610054 2.852412 0.000000 6 N 5.938689 5.186334 6.195571 3.086633 1.350508 7 N 7.633108 5.326390 5.677645 4.515603 2.192192 8 N 2.556053 5.270829 7.406162 2.760531 4.384802 9 N 9.349238 12.699394 13.141517 9.011220 10.178684 10 C 7.218952 5.844865 6.183104 4.074072 2.083198 11 C 6.596248 4.018858 5.280676 3.826955 1.345687 12 C 4.088799 3.015443 5.833657 2.422638 1.446304 13 C 4.036859 2.886251 4.882659 1.404080 2.500601 14 C 2.848729 3.008564 5.879202 2.439832 3.848523 15 C 3.715498 3.808616 5.597565 2.963532 5.059274 16 C 1.737242 4.233768 7.162074 2.932700 4.268556 17 C 1.714636 6.346356 9.526166 4.977154 5.927492 18 C 2.543234 6.358922 8.775537 4.072220 5.347505 19 C 8.188880 11.582880 12.242142 7.976605 9.178985 20 C 3.982872 7.642635 9.471996 4.748887 6.060113 21 C 4.699281 8.734356 10.829060 6.071519 7.053807 22 C 6.073839 9.959668 11.624460 6.958448 7.964532 23 C 6.764686 10.225650 11.204192 6.763249 8.011806 24 C 6.297187 9.316309 9.898730 5.606808 7.152020 25 C 4.981855 7.996989 8.962363 4.468950 6.128518 26 C 5.267998 2.374890 3.627074 2.359811 3.018254 27 C 6.425010 3.624381 2.348508 2.650316 3.666017 28 C 7.595436 4.078189 1.344836 4.035963 4.683671 29 C 7.844090 3.617363 2.352946 4.949713 5.155971 30 C 6.931807 2.343703 3.610219 4.799932 4.715129 31 C 5.611437 1.354432 4.068844 3.688097 3.682727 32 H 8.006653 6.919840 6.823318 4.796527 3.125394 33 H 6.777199 3.412635 5.102207 4.320599 2.136034 34 H 4.099483 4.781294 5.739766 0.977982 3.249525 35 H 2.845820 2.292940 6.231578 3.357360 4.114179 36 H 2.448628 7.257294 10.606007 6.040935 6.851039 37 H 4.423470 8.746150 11.360556 6.574124 7.303613 38 H 6.770127 10.821991 12.673238 7.979475 8.812296 39 H 7.122454 9.755076 9.735631 5.794993 7.480153 40 H 4.926399 7.377021 7.952553 3.622013 5.632596 41 H 6.561057 4.513738 2.589570 2.251117 3.782822 42 H 8.877551 4.504721 2.597769 5.994096 6.125411 43 H 7.374187 2.555513 4.510063 5.769507 5.444285 44 H 4.150942 2.316451 6.159194 3.361931 2.072206 45 H 3.497364 3.846035 6.772756 2.721270 2.044539 46 H 4.208500 4.651657 5.471352 2.630611 5.189859 47 H 3.463474 4.388886 6.572968 3.945752 5.962632 48 H 4.611292 3.467469 4.882154 3.365594 5.263498 6 7 8 9 10 6 N 0.000000 7 N 2.262575 0.000000 8 N 4.452260 6.445608 0.000000 9 N 9.193940 11.289248 7.632512 0.000000 10 C 1.321797 1.358186 5.749335 9.975084 0.000000 11 C 2.203548 1.322381 5.676398 11.356317 2.087241 12 C 2.434914 3.603317 3.376354 10.048942 3.473855 13 C 3.297976 4.422589 2.970457 10.011626 4.295784 14 C 4.612048 5.903641 2.477587 10.051339 5.733561 15 C 5.743565 6.945608 3.172257 10.365069 6.792545 16 C 4.717700 6.437381 1.305054 8.894105 5.991193 17 C 6.038454 8.044366 2.306729 7.760546 7.354149 18 C 5.252556 7.378415 1.378673 6.862471 6.560081 19 C 8.260655 10.413030 6.486668 1.163210 9.126330 20 C 5.643078 7.882707 2.462904 5.393127 6.869235 21 C 6.554965 8.806706 3.732644 4.832398 7.735855 22 C 7.280173 9.531957 4.877848 3.510306 8.354516 23 C 7.206611 9.422378 5.089867 2.592217 8.190450 24 C 6.384992 8.561912 4.252130 3.510842 7.372596 25 C 5.551960 7.754544 2.871235 4.833502 6.671991 26 C 4.023586 4.382570 4.427010 11.345304 4.659477 27 C 4.397611 4.502526 5.181917 11.509004 4.787716 28 C 5.483336 5.080206 6.531404 12.821940 5.635141 29 C 6.175990 5.530433 7.208074 13.915186 6.306159 30 C 5.916382 5.428734 6.690519 13.790151 6.208772 31 C 4.909153 4.873857 5.365976 12.571891 5.434675 32 H 2.101059 2.151165 6.370343 9.682701 1.081943 33 H 3.232413 2.149311 6.169735 12.299239 3.147112 34 H 3.261875 5.057023 1.907256 8.163154 4.409673 35 H 5.086760 6.131311 3.322067 10.947782 6.144504 36 H 6.908622 8.932549 3.350780 7.717420 8.207744 37 H 6.921769 9.124636 4.073527 5.635904 8.125130 38 H 8.109950 10.340759 5.835937 3.493208 9.151768 39 H 6.645422 8.713091 4.891981 3.494508 7.514916 40 H 5.142531 7.242101 2.525523 5.647379 6.240913 41 H 4.188977 4.576642 4.923738 10.699275 4.595770 42 H 7.123881 6.257305 8.281090 14.916158 7.131848 43 H 6.713338 6.094546 7.452660 14.704665 6.976033 44 H 3.262789 3.955164 4.085892 10.978667 4.118091 45 H 2.525210 4.187278 2.766933 9.223459 3.752587 46 H 5.647723 6.985193 2.990239 9.638408 6.683457 47 H 6.642721 7.932526 3.470498 10.546586 7.752765 48 H 6.086676 6.954799 4.179284 11.327070 6.993656 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392873 1.554153 0.000000 14 C 4.798790 2.543855 1.566124 0.000000 15 C 5.901055 3.918869 2.564167 1.534450 0.000000 16 C 5.454500 2.969517 2.522584 1.504340 2.481262 17 C 7.214523 4.789570 4.817732 3.915578 4.672541 18 C 6.680939 4.387730 4.270111 3.670773 4.346742 19 C 10.393877 8.971802 8.927929 8.919940 9.263496 20 C 7.400029 5.368880 5.282745 4.933538 5.478365 21 C 8.386594 6.411725 6.528255 6.146285 6.769133 22 C 9.268668 7.491811 7.594830 7.344588 7.885283 23 C 9.275034 7.683188 7.628917 7.543365 7.934381 24 C 8.392779 6.839504 6.597828 6.599046 6.873054 25 C 7.414363 5.641049 5.342635 5.237079 5.562609 26 C 3.319189 2.518452 1.524999 2.538037 2.997941 27 C 3.752093 3.587977 2.534606 3.622805 3.664352 28 C 4.416253 4.729766 3.809697 4.770138 4.655323 29 C 4.715237 5.090088 4.354544 5.125956 5.093453 30 C 4.372140 4.400195 3.851721 4.424456 4.634138 31 C 3.676212 3.114044 2.564717 3.127947 3.614920 32 H 3.132211 4.460773 5.220201 6.637649 7.643329 33 H 1.081056 2.858700 3.601431 4.874316 5.925392 34 H 4.413984 2.665803 1.923673 2.470475 3.065917 35 H 4.906128 2.736192 2.168912 1.093367 2.154241 36 H 8.131703 5.747514 5.877035 4.951739 5.671655 37 H 8.625480 6.564782 6.820611 6.312866 7.046830 38 H 10.103748 8.352556 8.556375 8.275295 8.863655 39 H 8.645656 7.296673 6.938967 7.074753 7.214949 40 H 6.869014 5.155040 4.627028 4.613676 4.791355 41 H 4.047067 3.828674 2.726217 3.862703 3.817654 42 H 5.547927 6.138388 5.438434 6.176528 6.056761 43 H 5.013540 5.081071 4.701136 5.099711 5.346510 44 H 2.717182 1.091098 2.189636 2.811296 4.223422 45 H 3.299520 1.091279 2.177384 2.732899 4.178998 46 H 6.091235 4.227301 2.788556 2.170428 1.092465 47 H 6.849708 4.710574 3.515014 2.171275 1.092980 48 H 5.882915 4.241231 2.831569 2.175050 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433000 0.000000 18 C 2.229694 1.371905 0.000000 19 C 7.740332 6.610928 5.699265 0.000000 20 C 3.597314 2.535713 1.469435 4.229917 0.000000 21 C 4.722649 3.028545 2.502835 3.717704 1.403229 22 C 5.979255 4.406305 3.774374 2.452351 2.424896 23 C 6.327704 5.206819 4.270266 1.429007 2.800911 24 C 5.545478 4.944580 3.764667 2.452423 2.425322 25 C 4.161939 3.764114 2.486912 3.718376 1.402648 26 C 3.865296 6.247916 5.756135 10.290381 6.762989 27 C 4.872057 7.236150 6.550310 10.519535 7.365515 28 C 6.126845 8.529502 7.903325 11.853630 8.745275 29 C 6.579290 8.992579 8.553405 12.907198 9.546570 30 C 5.875450 8.224452 7.967935 12.730841 9.097411 31 C 4.534337 6.862816 6.616138 11.491632 7.769977 32 H 6.777402 7.956304 7.073702 8.927594 7.173190 33 H 5.731542 7.623388 7.225509 11.306699 8.092669 34 H 2.423445 4.173205 3.158078 7.099897 3.772036 35 H 2.119430 4.264645 4.333169 9.802818 5.702948 36 H 3.491723 1.080604 2.216014 6.607627 2.940727 37 H 4.828994 2.741462 2.729862 4.583057 2.163397 38 H 6.866400 5.069171 4.648090 2.675476 3.408061 39 H 6.187474 5.883543 4.634033 2.675952 3.408615 40 H 3.784494 4.035267 2.687839 4.592447 2.152613 41 H 4.888064 7.130830 6.269251 9.752789 6.897592 42 H 7.643378 10.059210 9.629656 13.924183 10.616601 43 H 6.521815 8.787474 8.671927 13.627184 9.876245 44 H 3.379928 5.139761 5.008891 9.885158 6.130685 45 H 2.556596 3.927220 3.540155 8.132618 4.485666 46 H 2.767018 4.796187 4.187692 8.573971 5.084080 47 H 2.690444 4.482101 4.395426 9.436020 5.582150 48 H 3.436365 5.706846 5.403246 10.241654 6.526258 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411749 1.402890 0.000000 24 C 2.790661 2.428477 1.401915 0.000000 25 C 2.415821 2.790339 2.411565 1.386179 0.000000 26 C 8.036350 9.077294 9.031087 7.922391 6.712254 27 C 8.698112 9.605298 9.359064 8.136776 7.052788 28 C 10.081363 10.988521 10.717483 9.473013 8.413655 29 C 10.846706 11.853541 11.708564 10.518403 9.377612 30 C 10.332264 11.439254 11.457290 10.361683 9.131659 31 C 8.978904 10.109897 10.189742 9.146813 7.884953 32 H 7.948903 8.400758 8.133213 7.369793 6.859369 33 H 9.105527 10.072637 10.137456 9.239109 8.180589 34 H 5.103110 5.998724 5.846229 4.729790 3.535622 35 H 6.804381 8.074328 8.403171 7.546268 6.171288 36 H 2.932200 4.252806 5.275701 5.288974 4.291936 37 H 1.085011 2.132903 3.389735 3.875443 3.404315 38 H 2.147017 1.084641 2.159751 3.411006 3.874954 39 H 3.875432 3.411272 2.158932 1.084779 2.148253 40 H 3.397813 3.874505 3.394871 2.142707 1.084191 41 H 8.247600 9.040156 8.662825 7.388768 6.406105 42 H 11.923774 12.919505 12.745454 11.534587 10.415791 43 H 11.065056 12.224244 12.325028 11.274974 10.012234 44 H 7.095140 8.253843 8.567149 7.790982 6.554653 45 H 5.425980 6.526593 6.825522 6.107143 4.917338 46 H 6.440834 7.428446 7.307703 6.150789 4.920200 47 H 6.779600 7.936416 8.091948 7.127248 5.814872 48 H 7.832025 8.935086 8.935130 7.822339 6.540108 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410272 1.386633 0.000000 29 C 2.829637 2.430622 1.386349 0.000000 30 C 2.446007 2.787207 2.382705 1.391396 0.000000 31 C 1.396787 2.380921 2.724046 2.396907 1.385690 32 H 5.627634 5.616186 6.436038 7.197785 7.207445 33 H 3.174475 3.708056 4.121931 4.109839 3.623806 34 H 3.195872 3.611684 4.996621 5.879378 5.635707 35 H 2.766277 4.044046 5.002149 5.059916 4.106819 36 H 7.302200 8.312466 9.600754 10.033409 9.220721 37 H 8.340655 9.143838 10.514459 11.166377 10.527444 38 H 10.055606 10.629278 12.014865 12.850619 12.390221 39 H 8.144555 8.173909 9.455431 10.592999 10.578280 40 H 5.893393 6.117269 7.455135 8.467775 8.313749 41 H 2.147774 1.082751 2.148082 3.405822 3.869862 42 H 3.913614 3.407341 2.149242 1.084165 2.164583 43 H 3.413240 3.871105 3.380548 2.164471 1.084428 44 H 2.745687 3.996969 4.937736 4.995648 4.060009 45 H 3.463043 4.490915 5.717366 6.142549 5.438061 46 H 3.324156 3.653419 4.731940 5.436439 5.219747 47 H 4.007346 4.726461 5.637076 5.956995 5.402422 48 H 2.666413 3.192266 3.926402 4.232173 3.842897 31 32 33 34 35 31 C 0.000000 32 H 6.471655 0.000000 33 H 3.117183 4.163186 0.000000 34 H 4.434975 5.040722 4.990905 0.000000 35 H 2.835406 7.123693 4.775468 3.474649 0.000000 36 H 7.860995 8.761055 8.544542 5.215967 5.207852 37 H 9.150359 8.404329 9.278263 5.631463 6.818110 38 H 11.044631 9.155828 10.910693 7.022204 8.942617 39 H 9.441073 7.423699 9.517945 5.019065 8.084078 40 H 7.126783 6.495049 7.597591 2.752078 5.630518 41 H 3.369658 5.280430 4.270366 3.172636 4.523862 42 H 3.390750 7.978976 4.876920 6.933525 6.066704 43 H 2.136507 7.995575 4.120328 6.556917 4.579161 44 H 2.813128 5.156277 2.673789 3.644860 2.556496 45 H 4.109440 4.603076 3.785224 2.558484 3.022939 46 H 4.246852 7.426759 6.270525 2.645955 3.063029 47 H 4.426089 8.601644 6.839917 3.874149 2.512189 48 H 3.062203 7.887385 5.749509 3.741801 2.475630 36 37 38 39 40 36 H 0.000000 37 H 2.312250 0.000000 38 H 4.712220 2.456503 0.000000 39 H 6.302904 4.960186 4.306936 0.000000 40 H 4.764139 4.301302 4.959131 2.472260 0.000000 41 H 8.207861 8.804044 10.085863 7.324293 5.425822 42 H 11.096160 12.249427 13.921964 11.567570 9.485610 43 H 9.734749 11.177280 13.144122 11.543583 9.235725 44 H 6.030694 7.107108 9.061108 8.306109 6.113406 45 H 4.832622 5.528579 7.344863 6.678368 4.606581 46 H 5.807092 6.876428 8.453363 6.377498 4.041658 47 H 5.372196 6.965104 8.865125 7.545937 5.158553 48 H 6.702984 8.111979 9.924116 8.087366 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953844 2.522272 0.000000 44 H 4.482228 5.996067 4.538604 0.000000 45 H 4.566518 7.201912 6.089780 1.771799 0.000000 46 H 3.494533 6.390552 6.054282 4.766668 4.410522 47 H 4.896158 6.870034 5.981369 4.905007 4.824714 48 H 3.557419 5.128245 4.538695 4.413860 4.739010 46 47 48 46 H 0.000000 47 H 1.775227 0.000000 48 H 1.774974 1.770842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293410 0.0722092 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1750445229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000367 -0.000071 0.000128 Rot= 1.000000 0.000004 -0.000006 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2555 533. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1618 1399. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 5 cycles NFock= 5 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 0.000002293 0.000002775 -0.000001614 2 9 -0.000001138 0.000002405 0.000002247 3 9 -0.000002534 0.000000703 0.000001790 4 8 -0.000004970 -0.000000492 0.000008671 5 7 0.000007486 -0.000010164 -0.000004471 6 7 -0.000006848 0.000005057 0.000004310 7 7 0.000001223 -0.000004004 0.000000154 8 7 0.000003849 -0.000002931 0.000003720 9 7 0.000000979 -0.000003262 0.000000307 10 6 0.000004419 -0.000000300 -0.000003629 11 6 -0.000001441 0.000009481 0.000004243 12 6 -0.000000914 0.000004252 0.000001990 13 6 -0.000001153 -0.000009479 0.000002543 14 6 0.000003345 0.000007248 0.000000409 15 6 -0.000001617 -0.000000190 -0.000001111 16 6 -0.000004923 -0.000001204 -0.000000387 17 6 0.000000262 -0.000004441 0.000004556 18 6 -0.000000765 0.000004767 -0.000006591 19 6 -0.000003325 0.000000467 -0.000003566 20 6 -0.000000420 -0.000000690 0.000000049 21 6 0.000000911 -0.000001570 0.000003035 22 6 -0.000003325 0.000000244 0.000000327 23 6 0.000002883 -0.000002760 -0.000001808 24 6 0.000000414 -0.000001871 0.000000327 25 6 -0.000000577 -0.000000802 -0.000001418 26 6 -0.000000641 0.000001662 -0.000001103 27 6 -0.000001753 0.000000725 0.000000779 28 6 0.000004005 -0.000000348 -0.000003879 29 6 -0.000001473 0.000001098 0.000001625 30 6 -0.000000476 0.000001428 0.000000570 31 6 0.000003631 -0.000002016 -0.000000402 32 1 0.000000816 -0.000001927 0.000000331 33 1 0.000001252 -0.000000546 0.000000467 34 1 0.000001384 0.000004153 -0.000010836 35 1 0.000000193 0.000000114 -0.000000052 36 1 -0.000000957 0.000001064 -0.000000292 37 1 0.000000236 -0.000000385 -0.000000435 38 1 -0.000000035 -0.000001042 -0.000000572 39 1 -0.000000664 -0.000001227 -0.000001447 40 1 -0.000000394 -0.000000331 -0.000000458 41 1 -0.000000029 -0.000000021 -0.000000149 42 1 -0.000000020 0.000001180 0.000000044 43 1 0.000000435 0.000001319 0.000000879 44 1 0.000000962 0.000000531 0.000001287 45 1 0.000000833 -0.000001061 -0.000000772 46 1 -0.000000505 0.000000097 0.000000075 47 1 -0.000000399 0.000001588 0.000000469 48 1 -0.000000514 0.000000709 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010836 RMS 0.000002939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011531 RMS 0.000001305 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= -3.74D-09 DEPred=-4.06D-09 R= 9.23D-01 Trust test= 9.23D-01 RLast= 1.19D-03 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00174 0.00239 0.00311 0.00374 0.00681 Eigenvalues --- 0.00860 0.00959 0.01311 0.01506 0.01623 Eigenvalues --- 0.01794 0.01888 0.02043 0.02067 0.02090 Eigenvalues --- 0.02128 0.02138 0.02173 0.02173 0.02184 Eigenvalues --- 0.02191 0.02202 0.02205 0.02209 0.02228 Eigenvalues --- 0.02235 0.02255 0.02259 0.02274 0.02432 Eigenvalues --- 0.02480 0.02488 0.03072 0.03802 0.04550 Eigenvalues --- 0.04605 0.04891 0.05197 0.05450 0.05542 Eigenvalues --- 0.05605 0.05942 0.06241 0.06556 0.06956 Eigenvalues --- 0.07354 0.08441 0.08528 0.09629 0.12659 Eigenvalues --- 0.14950 0.15654 0.15729 0.15945 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16031 0.16060 0.16167 0.16814 0.18456 Eigenvalues --- 0.18979 0.19539 0.20620 0.22027 0.22275 Eigenvalues --- 0.22701 0.22908 0.23234 0.23459 0.23833 Eigenvalues --- 0.24022 0.24603 0.24833 0.24973 0.25013 Eigenvalues --- 0.25063 0.25154 0.25742 0.25790 0.27165 Eigenvalues --- 0.27759 0.28796 0.29270 0.29479 0.30720 Eigenvalues --- 0.31247 0.33294 0.34069 0.34463 0.34534 Eigenvalues --- 0.34576 0.34697 0.34783 0.34909 0.35326 Eigenvalues --- 0.35415 0.35449 0.35477 0.35486 0.35494 Eigenvalues --- 0.35669 0.35858 0.35945 0.36085 0.36348 Eigenvalues --- 0.39713 0.40050 0.41057 0.41641 0.42338 Eigenvalues --- 0.42940 0.43702 0.45374 0.46212 0.46565 Eigenvalues --- 0.46695 0.46782 0.46950 0.47567 0.47657 Eigenvalues --- 0.47787 0.48025 0.49649 0.51271 0.52164 Eigenvalues --- 0.52959 0.54021 0.55289 0.57054 0.59310 Eigenvalues --- 0.63043 0.67215 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.67644038D-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: 1.20836 -0.20836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28291 -0.00000 -0.00001 -0.00001 -0.00001 3.28290 R2 3.24019 0.00000 -0.00000 0.00000 0.00000 3.24019 R3 2.55951 0.00000 0.00000 0.00000 0.00001 2.55951 R4 2.54137 -0.00000 -0.00000 -0.00000 -0.00001 2.54137 R5 2.65333 -0.00001 -0.00000 -0.00001 -0.00001 2.65331 R6 1.84812 -0.00001 -0.00000 -0.00002 -0.00002 1.84810 R7 2.55209 -0.00000 -0.00000 -0.00001 -0.00001 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00001 2.54299 R9 2.73312 0.00000 -0.00000 -0.00000 -0.00000 2.73312 R10 2.49783 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 -0.00000 -0.00000 -0.00000 2.49893 R13 2.46619 0.00000 0.00000 0.00000 0.00001 2.46620 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00001 0.00001 2.93693 R19 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95955 -0.00000 -0.00000 -0.00002 -0.00002 2.95953 R22 2.88183 0.00000 0.00001 0.00000 0.00001 2.88184 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 -0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 -0.00000 0.00000 -0.00000 2.04205 R31 2.77683 0.00000 -0.00000 0.00000 0.00000 2.77683 R32 2.70043 -0.00000 -0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61764 -0.00000 -0.00000 -0.00000 -0.00001 2.61763 R36 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R37 2.65108 0.00000 0.00000 0.00000 0.00001 2.65108 R38 2.04967 -0.00000 0.00000 -0.00000 0.00000 2.04967 R39 2.64924 -0.00000 -0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 -0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61982 0.00000 -0.00000 0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 -0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 -0.00000 0.00000 0.00000 2.11219 A5 2.25727 0.00000 -0.00000 0.00000 -0.00000 2.25727 A6 1.78780 0.00000 -0.00000 -0.00000 -0.00000 1.78780 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96065 -0.00000 -0.00000 -0.00001 -0.00001 1.96065 A9 2.01021 -0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 -0.00000 -0.00000 -0.00001 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00001 2.15146 A12 1.92851 -0.00000 -0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 -0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 -0.00000 0.00001 0.00000 1.96963 A16 1.89712 -0.00000 0.00001 -0.00001 -0.00000 1.89712 A17 1.85908 0.00000 -0.00000 0.00000 0.00000 1.85908 A18 1.92887 0.00000 0.00000 0.00000 0.00001 1.92888 A19 1.91190 -0.00000 -0.00000 -0.00001 -0.00001 1.91188 A20 1.89468 0.00000 -0.00000 0.00000 0.00000 1.89468 A21 1.91734 0.00000 -0.00000 0.00000 0.00000 1.91734 A22 1.92578 0.00000 0.00000 0.00001 0.00001 1.92578 A23 1.87229 -0.00000 -0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 -0.00000 -0.00001 -0.00001 1.92645 A27 1.94742 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92802 0.00000 0.00000 0.00001 0.00001 1.92803 A29 1.88425 -0.00000 -0.00000 -0.00000 -0.00001 1.88424 A30 1.91068 -0.00000 -0.00000 -0.00001 -0.00002 1.91066 A31 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 A32 1.89038 0.00000 -0.00000 0.00001 0.00001 1.89039 A33 1.92497 -0.00000 -0.00000 -0.00000 -0.00001 1.92496 A34 1.92560 -0.00000 0.00000 -0.00001 -0.00000 1.92560 A35 1.93111 0.00000 0.00000 0.00001 0.00001 1.93112 A36 1.89615 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Maximum Force 0.000012 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000689 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-1.665210D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965517 7.979389 6.699191 2 9 0 -1.993400 10.817137 2.790053 3 9 0 2.391253 9.345375 -0.041543 4 8 0 1.083760 8.428209 4.480454 5 7 0 1.110949 11.214441 5.090769 6 7 0 2.125483 10.941082 5.939213 7 7 0 2.681492 12.650868 4.565630 8 7 0 -0.489338 7.380112 6.492300 9 7 0 3.766320 4.199964 11.972378 10 6 0 3.039803 11.827248 5.584418 11 6 0 1.459959 12.231480 4.281630 12 6 0 -0.109683 10.439005 5.114147 13 6 0 -0.053207 9.196303 4.182530 14 6 0 -1.352543 8.344493 4.379651 15 6 0 -1.369761 7.119381 3.455883 16 6 0 -1.475317 7.895649 5.810214 17 6 0 -2.183679 7.277611 8.054261 18 6 0 -0.864047 7.030399 7.772155 19 6 0 2.981204 4.681996 11.262240 20 6 0 0.123637 6.433712 8.681927 21 6 0 -0.110624 6.362856 10.063650 22 6 0 0.819995 5.787046 10.912854 23 6 0 2.016358 5.273817 10.389957 24 6 0 2.265985 5.345883 9.012330 25 6 0 1.325549 5.921100 8.171972 26 6 0 0.071777 9.645971 2.730700 27 6 0 1.188306 9.284855 1.974578 28 6 0 1.302953 9.709546 0.659569 29 6 0 0.339082 10.493245 0.044156 30 6 0 -0.779459 10.860606 0.785706 31 6 0 -0.891988 10.436126 2.099968 32 1 0 3.997319 11.884178 6.084940 33 1 0 0.802086 12.631999 3.523033 34 1 0 0.898557 7.980651 5.330055 35 1 0 -2.210889 8.979434 4.143974 36 1 0 -2.733879 7.069939 8.960825 37 1 0 -1.020766 6.776154 10.485638 38 1 0 0.630778 5.739710 11.979814 39 1 0 3.190994 4.948957 8.607912 40 1 0 1.514091 5.970015 7.105422 41 1 0 1.960959 8.672104 2.421674 42 1 0 0.462196 10.806258 -0.986514 43 1 0 -1.566002 11.471850 0.357086 44 1 0 -0.941650 11.087871 4.836124 45 1 0 -0.251789 10.115140 6.146527 46 1 0 -0.490030 6.497050 3.635491 47 1 0 -2.265113 6.519419 3.637524 48 1 0 -1.371521 7.427381 2.407489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927391 0.000000 3 F 8.717706 5.423025 0.000000 4 O 4.639061 4.246569 4.795747 0.000000 5 N 5.447032 3.884343 5.610099 2.852422 0.000000 6 N 5.938642 5.186305 6.195672 3.086696 1.350504 7 N 7.633054 5.326336 5.677725 4.515623 2.192191 8 N 2.556052 5.270861 7.406157 2.760556 4.384893 9 N 9.349234 12.699466 13.141551 9.011276 10.178920 10 C 7.218906 5.844821 6.183183 4.074102 2.083195 11 C 6.596189 4.018812 5.280789 3.827000 1.345691 12 C 4.088748 3.015425 5.833683 2.422638 1.446302 13 C 4.036832 2.886251 4.882663 1.404073 2.500607 14 C 2.848728 3.008569 5.879178 2.439825 3.848517 15 C 3.715521 3.808629 5.597523 2.963535 5.059277 16 C 1.737236 4.233777 7.162061 2.932705 4.268577 17 C 1.714636 6.346364 9.526159 4.977161 5.927519 18 C 2.543228 6.358943 8.775532 4.072238 5.347583 19 C 8.188877 11.582943 12.242167 7.976655 9.179201 20 C 3.982867 7.642672 9.472001 4.748919 6.060245 21 C 4.699274 8.734453 10.829115 6.071599 7.054052 22 C 6.073832 9.959764 11.624516 6.958526 7.964794 23 C 6.764685 10.225708 11.204210 6.763295 8.012002 24 C 6.297188 9.316314 9.898699 5.606808 7.152113 25 C 4.981856 7.996978 8.962322 4.468933 6.128566 26 C 5.267976 2.374891 3.627073 2.359808 3.018262 27 C 6.424987 3.624382 2.348507 2.650318 3.666051 28 C 7.595415 4.078194 1.344833 4.035968 4.683707 29 C 7.844064 3.617365 2.352946 4.949713 5.155987 30 C 6.931780 2.343704 3.610219 4.799928 4.715126 31 C 5.611411 1.354435 4.068843 3.688092 3.682718 32 H 8.006608 6.919796 6.823398 4.796554 3.125390 33 H 6.777138 3.412584 5.102309 4.320631 2.136039 34 H 4.099464 4.781283 5.739745 0.977972 3.249579 35 H 2.845820 2.292936 6.231547 3.357348 4.114156 36 H 2.448621 7.257288 10.605999 6.040943 6.851052 37 H 4.423462 8.746290 11.360647 6.574234 7.303917 38 H 6.770117 10.822120 12.673323 7.979575 8.812615 39 H 7.122455 9.755047 9.735561 5.794958 7.480185 40 H 4.926408 7.376956 7.952457 3.621927 5.632526 41 H 6.561035 4.513737 2.589572 2.251119 3.782864 42 H 8.877526 4.504722 2.597771 5.994097 6.125427 43 H 7.374159 2.555513 4.510063 5.769502 5.444270 44 H 4.150869 2.316437 6.159235 3.361933 2.072203 45 H 3.497312 3.846028 6.772771 2.721255 2.044540 46 H 4.208518 4.651671 5.471319 2.630618 5.189869 47 H 3.463508 4.388896 6.572922 3.945753 5.962629 48 H 4.611317 3.467496 4.882103 3.365598 5.263503 6 7 8 9 10 6 N 0.000000 7 N 2.262575 0.000000 8 N 4.452382 6.445703 0.000000 9 N 9.194243 11.289577 7.632511 0.000000 10 C 1.321799 1.358184 5.749444 9.975436 0.000000 11 C 2.203550 1.322379 5.676495 11.356591 2.087239 12 C 2.434909 3.603314 3.376428 10.049097 3.473851 13 C 3.298011 4.422597 2.970488 10.011689 4.295797 14 C 4.612068 5.903634 2.477587 10.051337 5.733564 15 C 5.743610 6.945613 3.172216 10.364989 6.792564 16 C 4.717739 6.437403 1.305057 8.894105 5.991224 17 C 6.038487 8.044397 2.306734 7.760544 7.354189 18 C 5.252657 7.378504 1.378672 6.862473 6.560183 19 C 8.260934 10.413324 6.486664 1.163210 9.126649 20 C 5.643248 7.882865 2.462900 5.393129 6.869412 21 C 6.555250 8.806999 3.732663 4.832395 7.736168 22 C 7.280487 9.532286 4.877859 3.510306 8.354868 23 C 7.206867 9.422636 5.089865 2.592215 8.190733 24 C 6.385142 8.562044 4.252111 3.510843 7.372752 25 C 5.552056 7.754616 2.871208 4.833503 6.672083 26 C 4.023628 4.382578 4.427031 11.345363 4.659491 27 C 4.397695 4.502577 5.181925 11.509052 4.787771 28 C 5.483419 5.080261 6.531411 12.821986 5.635197 29 C 6.176040 5.530456 7.208081 13.915237 6.306184 30 C 5.916401 5.428724 6.690533 13.790210 6.208768 31 C 4.909166 4.873841 5.365997 12.571954 5.434665 32 H 2.101057 2.151166 6.370451 9.683101 1.081943 33 H 3.232415 2.149309 6.169817 12.299485 3.147111 34 H 3.261989 5.057087 1.907279 8.163217 4.409755 35 H 5.086754 6.131282 3.322078 10.947797 6.144485 36 H 6.908638 8.932567 3.350789 7.717434 8.207771 37 H 6.922101 9.124992 4.073565 5.635897 8.125499 38 H 8.110319 10.341163 5.835956 3.493207 9.152191 39 H 6.645512 8.713155 4.891950 3.494513 7.515002 40 H 5.142504 7.242041 2.525474 5.647378 6.240868 41 H 4.189082 4.576710 4.923738 10.699314 4.595845 42 H 7.123931 6.257329 8.281096 14.916207 7.131874 43 H 6.713338 6.094516 7.452675 14.704726 6.976012 44 H 3.262768 3.955160 4.085949 10.978814 4.118081 45 H 2.525189 4.187277 2.767014 9.223613 3.752581 46 H 5.647784 6.985212 2.990177 9.638298 6.683491 47 H 6.642756 7.932525 3.470435 10.546462 7.752779 48 H 6.086724 6.954804 4.179254 11.326991 6.993675 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392903 1.554158 0.000000 14 C 4.798796 2.543848 1.566114 0.000000 15 C 5.901078 3.918869 2.564164 1.534452 0.000000 16 C 5.454525 2.969532 2.522588 1.504342 2.481251 17 C 7.214545 4.789586 4.817737 3.915582 4.672535 18 C 6.681019 4.387785 4.270130 3.670770 4.346708 19 C 10.394124 8.971943 8.927984 8.919937 9.263419 20 C 7.400168 5.368972 5.282779 4.933535 5.478313 21 C 8.386849 6.411908 6.528345 6.146307 6.769072 22 C 9.268949 7.491997 7.594918 7.344603 7.885212 23 C 9.275253 7.683319 7.628967 7.543363 7.934311 24 C 8.392893 6.839555 6.597829 6.599024 6.872994 25 C 7.414427 5.641068 5.342619 5.237052 5.562560 26 C 3.319230 2.518462 1.525003 2.538025 2.997929 27 C 3.752184 3.587999 2.534611 3.622785 3.664321 28 C 4.416348 4.729791 3.809704 4.770120 4.655291 29 C 4.715295 5.090102 4.354548 5.125939 5.093426 30 C 4.372159 4.400199 3.851722 4.424443 4.634120 31 C 3.676220 3.114046 2.564718 3.127938 3.614910 32 H 3.132211 4.460766 5.220211 6.637651 7.643349 33 H 1.081055 2.858705 3.601454 4.874314 5.925402 34 H 4.414058 2.665833 1.923662 2.470445 3.065872 35 H 4.906106 2.736174 2.168896 1.093367 2.154243 36 H 8.131706 5.747515 5.877034 4.951740 5.671653 37 H 8.625792 6.565018 6.820737 6.312910 7.046776 38 H 10.104091 8.352785 8.556489 8.275320 8.863579 39 H 8.645712 7.296676 6.938933 7.074714 7.214889 40 H 6.868964 5.154967 4.626948 4.613628 4.791323 41 H 4.047171 3.828696 2.726218 3.862680 3.817622 42 H 5.547984 6.138403 5.438438 6.176511 6.056733 43 H 5.013533 5.081069 4.701137 5.099701 5.346498 44 H 2.717174 1.091097 2.189645 2.811285 4.223418 45 H 3.299518 1.091279 2.177379 2.732893 4.178995 46 H 6.091276 4.227304 2.788554 2.170426 1.092466 47 H 6.849721 4.710568 3.515006 2.171274 1.092979 48 H 5.882945 4.241239 2.831574 2.175058 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229691 1.371906 0.000000 19 C 7.740331 6.610927 5.699267 0.000000 20 C 3.597312 2.535712 1.469435 4.229919 0.000000 21 C 4.722665 3.028528 2.502840 3.717702 1.403231 22 C 5.979265 4.406291 3.774376 2.452351 2.424897 23 C 6.327705 5.206821 4.270270 1.429005 2.800914 24 C 5.545466 4.944591 3.764669 2.452423 2.425323 25 C 4.161923 3.764129 2.486912 3.718376 1.402647 26 C 3.865298 6.247921 5.756149 10.290432 6.763017 27 C 4.872051 7.236150 6.550315 10.519575 7.365533 28 C 6.126839 8.529501 7.903329 11.853667 8.745291 29 C 6.579283 8.992575 8.553408 12.907239 9.546586 30 C 5.875446 8.224450 7.967943 12.730890 9.097433 31 C 4.534338 6.862819 6.616151 11.491686 7.770006 32 H 6.777432 7.956345 7.073807 8.927953 7.173377 33 H 5.731559 7.623404 7.225577 11.306919 8.092790 34 H 2.423439 4.173218 3.158102 7.099955 3.772078 35 H 2.119437 4.264656 4.333176 9.802832 5.702958 36 H 3.491723 1.080604 2.216026 6.607643 2.940742 37 H 4.829025 2.741427 2.729870 4.583052 2.163399 38 H 6.866416 5.069149 4.648093 2.675476 3.408062 39 H 6.187452 5.883559 4.634032 2.675955 3.408615 40 H 3.784467 4.035295 2.687841 4.592445 2.152614 41 H 4.888055 7.130826 6.269251 9.752819 6.897603 42 H 7.643370 10.059205 9.629658 13.924221 10.616616 43 H 6.521812 8.787472 8.671936 13.627236 9.876269 44 H 3.379930 5.139758 5.008929 9.885291 6.130761 45 H 2.556612 3.927240 3.540219 8.132761 4.485767 46 H 2.767000 4.796171 4.187641 8.573866 5.084006 47 H 2.690422 4.482082 4.395369 9.435903 5.582068 48 H 3.436362 5.706844 5.403218 10.241580 6.526213 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402893 0.000000 24 C 2.790659 2.428477 1.401914 0.000000 25 C 2.415820 2.790338 2.411566 1.386180 0.000000 26 C 8.036434 9.077377 9.031132 7.922385 6.712232 27 C 8.698183 9.605368 9.359097 8.136759 7.052757 28 C 10.081432 10.988590 10.717514 9.472994 8.413622 29 C 10.846778 11.853615 11.708598 10.518386 9.377581 30 C 10.332345 11.439336 11.457332 10.361672 9.131633 31 C 8.978991 10.109985 10.189790 9.146809 7.884933 32 H 7.949234 8.401141 8.133527 7.369969 6.859473 33 H 9.105760 10.072892 10.137650 9.239203 8.180637 34 H 5.103198 5.998810 5.846285 4.729801 3.535615 35 H 6.804422 8.074363 8.403185 7.546256 6.171270 36 H 2.932176 4.252794 5.275720 5.289013 4.291978 37 H 1.085010 2.132897 3.389734 3.875441 3.404315 38 H 2.147014 1.084641 2.159753 3.411005 3.874954 39 H 3.875431 3.411273 2.158932 1.084779 2.148252 40 H 3.397813 3.874504 3.394869 2.142705 1.084191 41 H 8.247659 9.040216 8.662850 7.388745 6.406068 42 H 11.923844 12.919577 12.745486 11.534567 10.415758 43 H 11.065140 12.224329 12.325073 11.274965 10.012210 44 H 7.095308 8.254016 8.567269 7.791023 6.554662 45 H 5.426178 6.526790 6.825657 6.107194 4.917357 46 H 6.440744 7.428343 7.307605 6.150707 4.920133 47 H 6.779487 7.936290 8.091840 7.127172 5.814815 48 H 7.831978 8.935025 8.935064 7.822277 6.540057 26 27 28 29 30 26 C 0.000000 27 C 1.395981 0.000000 28 C 2.410274 1.386635 0.000000 29 C 2.829636 2.430621 1.386349 0.000000 30 C 2.446006 2.787205 2.382707 1.391397 0.000000 31 C 1.396786 2.380919 2.724048 2.396906 1.385688 32 H 5.627645 5.616237 6.436093 7.197809 7.207441 33 H 3.174510 3.708134 4.122018 4.109894 3.623822 34 H 3.195857 3.611665 4.996604 5.879359 5.635688 35 H 2.766257 4.044019 5.002123 5.059889 4.106795 36 H 7.302198 8.312463 9.600750 10.033399 9.220710 37 H 8.340777 9.143945 10.514566 11.166490 10.527567 38 H 10.055718 10.629376 12.014964 12.850724 12.390335 39 H 8.144512 8.173854 9.455372 10.592943 10.578232 40 H 5.893311 6.117177 7.455045 8.467687 8.313667 41 H 2.147772 1.082751 2.148085 3.405822 3.869861 42 H 3.913613 3.407340 2.149241 1.084165 2.164584 43 H 3.413238 3.871104 3.380550 2.164472 1.084428 44 H 2.745710 3.997003 4.937777 4.995679 4.060030 45 H 3.463047 4.490925 5.717381 6.142558 5.438066 46 H 3.324151 3.653396 4.731917 5.436423 5.219739 47 H 4.007332 4.726429 5.637040 5.956964 5.402401 48 H 2.666404 3.192231 3.926361 4.232142 3.842883 31 32 33 34 35 31 C 0.000000 32 H 6.471644 0.000000 33 H 3.117188 4.163186 0.000000 34 H 4.434959 5.040804 4.990959 0.000000 35 H 2.835386 7.123675 4.775439 3.474623 0.000000 36 H 7.860988 8.761086 8.544538 5.215983 5.207854 37 H 9.150488 8.404715 9.278555 5.631576 6.818177 38 H 11.044749 9.156289 10.911010 7.022309 8.942666 39 H 9.441032 7.423802 9.517983 5.019042 8.084047 40 H 7.126705 6.495008 7.597532 2.751994 5.630475 41 H 3.369655 5.280502 4.270450 3.172615 4.523835 42 H 3.390749 7.979002 4.876974 6.933506 6.066677 43 H 2.136506 7.995553 4.120317 6.556900 4.579141 44 H 2.813145 5.156265 2.673791 3.644879 2.556471 45 H 4.109444 4.603065 3.785229 2.558508 3.022933 46 H 4.246849 7.426793 6.270552 2.645901 3.063029 47 H 4.426076 8.601660 6.839917 3.874103 2.512191 48 H 3.062200 7.887404 5.749527 3.741758 2.475639 36 37 38 39 40 36 H 0.000000 37 H 2.312168 0.000000 38 H 4.712188 2.456497 0.000000 39 H 6.302954 4.960184 4.306938 0.000000 40 H 4.764200 4.301304 4.959130 2.472254 0.000000 41 H 8.207858 8.804137 10.085949 7.324231 5.425724 42 H 11.096149 12.249538 13.922068 11.567511 9.485523 43 H 9.734735 11.177406 13.144241 11.543538 9.235648 44 H 6.030672 7.107332 9.061327 8.306106 6.113332 45 H 4.832627 5.528836 7.345103 6.678369 4.606503 46 H 5.807086 6.876343 8.453253 6.377420 4.041619 47 H 5.372183 6.964983 8.864984 7.545874 5.158541 48 H 6.702984 8.111943 9.924053 8.087297 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953842 2.522273 0.000000 44 H 4.482258 5.996099 4.538616 0.000000 45 H 4.566524 7.201923 6.089782 1.771799 0.000000 46 H 3.494504 6.390535 6.054279 4.766668 4.410515 47 H 4.896124 6.870002 5.981354 4.904992 4.824705 48 H 3.557381 5.128214 4.538689 4.413869 4.739014 46 47 48 46 H 0.000000 47 H 1.775226 0.000000 48 H 1.774974 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293408 0.0722077 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1693936695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000238 0.000009 0.000013 Rot= 1.000000 0.000000 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3159 1482. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000378 0.000001723 -0.000001748 2 9 -0.000000078 0.000001511 0.000001069 3 9 -0.000000947 0.000000307 0.000000523 4 8 -0.000001033 0.000000718 0.000004155 5 7 0.000000571 0.000001669 0.000002104 6 7 0.000000525 -0.000002577 -0.000004202 7 7 0.000000149 0.000001022 0.000003480 8 7 0.000000697 -0.000000330 0.000001757 9 7 0.000000918 -0.000002363 0.000000069 10 6 0.000003072 0.000000776 0.000001628 11 6 0.000002501 -0.000002813 -0.000003533 12 6 -0.000002170 0.000002463 0.000002317 13 6 -0.000000702 -0.000002811 -0.000000369 14 6 -0.000000877 0.000003839 -0.000000054 15 6 -0.000000135 -0.000000168 -0.000000785 16 6 -0.000000652 0.000000790 0.000000152 17 6 0.000000737 -0.000001453 0.000002141 18 6 -0.000000206 0.000001187 -0.000003666 19 6 -0.000002392 -0.000001518 -0.000002646 20 6 -0.000000467 -0.000001126 0.000000825 21 6 0.000000120 -0.000000517 0.000001044 22 6 -0.000001021 -0.000000832 0.000000480 23 6 0.000000572 -0.000001208 -0.000001417 24 6 0.000000910 -0.000001838 -0.000000313 25 6 -0.000000405 -0.000001093 -0.000001078 26 6 -0.000001093 0.000001139 0.000000495 27 6 -0.000001044 0.000001026 0.000000196 28 6 0.000001763 0.000000076 -0.000000562 29 6 -0.000001573 0.000000945 0.000000969 30 6 -0.000000060 0.000001529 -0.000000435 31 6 0.000002190 -0.000000190 0.000001211 32 1 0.000001152 -0.000001224 0.000000283 33 1 0.000000745 -0.000000565 0.000000700 34 1 0.000001051 0.000000526 -0.000003584 35 1 -0.000000323 -0.000000444 0.000000683 36 1 0.000000018 0.000000700 -0.000000070 37 1 0.000000217 -0.000000352 -0.000000435 38 1 0.000000030 -0.000001060 -0.000000633 39 1 -0.000000774 -0.000001236 -0.000001123 40 1 -0.000000658 -0.000000316 -0.000000528 41 1 0.000000130 -0.000000268 -0.000000498 42 1 -0.000000169 0.000001153 0.000000177 43 1 0.000000443 0.000001338 0.000000760 44 1 0.000000452 -0.000000002 0.000000737 45 1 0.000000820 -0.000000726 -0.000000385 46 1 -0.000001101 0.000000186 -0.000000345 47 1 -0.000000794 0.000001399 0.000000216 48 1 -0.000000731 0.000001011 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004202 RMS 0.000001392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003509 RMS 0.000000647 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= -1.33D-09 DEPred=-1.67D-09 R= 7.96D-01 Trust test= 7.96D-01 RLast= 4.73D-04 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00163 0.00253 0.00313 0.00398 0.00692 Eigenvalues --- 0.00854 0.00950 0.01301 0.01407 0.01626 Eigenvalues --- 0.01793 0.01886 0.02041 0.02067 0.02085 Eigenvalues --- 0.02128 0.02137 0.02172 0.02173 0.02183 Eigenvalues --- 0.02186 0.02201 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02281 0.02427 Eigenvalues --- 0.02484 0.02489 0.03065 0.04445 0.04603 Eigenvalues --- 0.04864 0.05092 0.05346 0.05534 0.05588 Eigenvalues --- 0.05640 0.05949 0.06479 0.06567 0.06987 Eigenvalues --- 0.07404 0.08388 0.08529 0.09619 0.12656 Eigenvalues --- 0.15179 0.15700 0.15761 0.15947 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16033 0.16040 0.16239 0.16848 0.18421 Eigenvalues --- 0.18881 0.19599 0.20833 0.22036 0.22219 Eigenvalues --- 0.22833 0.22908 0.23305 0.23421 0.23859 Eigenvalues --- 0.24056 0.24463 0.24725 0.24976 0.24996 Eigenvalues --- 0.25051 0.25208 0.25688 0.25771 0.26853 Eigenvalues --- 0.27769 0.28798 0.29249 0.29432 0.30761 Eigenvalues --- 0.31476 0.33439 0.34088 0.34460 0.34538 Eigenvalues --- 0.34597 0.34692 0.34734 0.34817 0.35324 Eigenvalues --- 0.35414 0.35450 0.35485 0.35491 0.35498 Eigenvalues --- 0.35678 0.35856 0.35949 0.36173 0.36376 Eigenvalues --- 0.39837 0.40109 0.40948 0.41644 0.42315 Eigenvalues --- 0.42885 0.43579 0.45365 0.45751 0.46549 Eigenvalues --- 0.46777 0.46781 0.46996 0.47586 0.47715 Eigenvalues --- 0.47838 0.48067 0.49570 0.51287 0.52172 Eigenvalues --- 0.52393 0.53958 0.54554 0.56662 0.59201 Eigenvalues --- 0.62625 0.67295 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.07261678D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76900 0.23100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00001 -0.00000 3.28290 R2 3.24019 0.00000 -0.00000 0.00001 0.00001 3.24020 R3 2.55951 0.00000 -0.00000 0.00000 0.00000 2.55951 R4 2.54137 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00001 -0.00000 2.65331 R6 1.84810 -0.00000 0.00000 -0.00001 -0.00001 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 -0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 -0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49893 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.821263D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979401 6.699187 2 9 0 -1.993389 10.817139 2.790055 3 9 0 2.391251 9.345358 -0.041551 4 8 0 1.083783 8.428244 4.480466 5 7 0 1.110930 11.214468 5.090757 6 7 0 2.125471 10.941113 5.939192 7 7 0 2.681429 12.650967 4.565677 8 7 0 -0.489318 7.380109 6.492297 9 7 0 3.766283 4.199887 11.972378 10 6 0 3.039762 11.827330 5.584443 11 6 0 1.459920 12.231532 4.281639 12 6 0 -0.109696 10.439020 5.114137 13 6 0 -0.053198 9.196311 4.182530 14 6 0 -1.352523 8.344489 4.379647 15 6 0 -1.369724 7.119367 3.455889 16 6 0 -1.475298 7.895649 5.810211 17 6 0 -2.183661 7.277618 8.054260 18 6 0 -0.864030 7.030402 7.772151 19 6 0 2.981175 4.681929 11.262237 20 6 0 0.123646 6.433703 8.681927 21 6 0 -0.110573 6.362945 10.063663 22 6 0 0.820035 5.787115 10.912867 23 6 0 2.016344 5.273772 10.389955 24 6 0 2.265932 5.345745 9.012316 25 6 0 1.325508 5.920982 8.171959 26 6 0 0.071785 9.645973 2.730698 27 6 0 1.188313 9.284854 1.974574 28 6 0 1.302955 9.709535 0.659561 29 6 0 0.339078 10.493228 0.044148 30 6 0 -0.779459 10.860595 0.785700 31 6 0 -0.891980 10.436123 2.099966 32 1 0 3.997271 11.884277 6.084978 33 1 0 0.802042 12.632046 3.523045 34 1 0 0.898582 7.980666 5.330052 35 1 0 -2.210879 8.979413 4.143962 36 1 0 -2.733860 7.069950 8.960824 37 1 0 -1.020670 6.776337 10.485655 38 1 0 0.630853 5.739854 11.979836 39 1 0 3.190900 4.948734 8.607887 40 1 0 1.514016 5.969832 7.105399 41 1 0 1.960968 8.672106 2.421669 42 1 0 0.462185 10.806233 -0.986526 43 1 0 -1.566004 11.471836 0.357081 44 1 0 -0.941672 11.087872 4.836111 45 1 0 -0.251798 10.115151 6.146516 46 1 0 -0.489996 6.497036 3.635514 47 1 0 -2.265079 6.519408 3.637526 48 1 0 -1.371472 7.427357 2.407491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927379 0.000000 3 F 8.717690 5.423025 0.000000 4 O 4.639056 4.246563 4.795749 0.000000 5 N 5.447013 3.884315 5.610115 2.852410 0.000000 6 N 5.938626 5.186275 6.195673 3.086666 1.350503 7 N 7.633030 5.326320 5.677835 4.515653 2.192192 8 N 2.556053 5.270864 7.406150 2.760561 4.384908 9 N 9.349230 12.699484 13.141578 9.011301 10.178995 10 C 7.218887 5.844801 6.183249 4.074114 2.083199 11 C 6.596170 4.018790 5.280847 3.827011 1.345691 12 C 4.088728 3.015399 5.833692 2.422633 1.446304 13 C 4.036819 2.886246 4.882664 1.404072 2.500606 14 C 2.848725 3.008573 5.879165 2.439829 3.848515 15 C 3.715525 3.808650 5.597504 2.963548 5.059278 16 C 1.737234 4.233777 7.162051 2.932707 4.268577 17 C 1.714639 6.346359 9.526149 4.977161 5.927518 18 C 2.543228 6.358940 8.775524 4.072239 5.347593 19 C 8.188872 11.582960 12.242189 7.976677 9.179272 20 C 3.982868 7.642677 9.472003 4.748929 6.060276 21 C 4.699278 8.734427 10.829093 6.071576 7.054016 22 C 6.073833 9.959747 11.624503 6.958513 7.964781 23 C 6.764681 10.225720 11.204226 6.763314 8.012062 24 C 6.297184 9.316356 9.898743 5.606865 7.152241 25 C 4.981852 7.997019 8.962360 4.468994 6.128690 26 C 5.267964 2.374889 3.627073 2.359808 3.018258 27 C 6.424975 3.624381 2.348506 2.650321 3.666060 28 C 7.595401 4.078195 1.344832 4.035971 4.683716 29 C 7.844048 3.617365 2.352948 4.949714 5.155988 30 C 6.931765 2.343705 3.610220 4.799927 4.715116 31 C 5.611398 1.354436 4.068842 3.688089 3.682703 32 H 8.006586 6.919776 6.823472 4.796565 3.125393 33 H 6.777118 3.412564 5.102377 4.320646 2.136038 34 H 4.099467 4.781283 5.739735 0.977968 3.249590 35 H 2.845812 2.292947 6.231535 3.357353 4.114160 36 H 2.448624 7.257281 10.605989 6.040941 6.851049 37 H 4.423466 8.746229 11.360596 6.574178 7.303810 38 H 6.770121 10.822086 12.673295 7.979544 8.812563 39 H 7.122449 9.755112 9.735631 5.795044 7.480368 40 H 4.926398 7.377023 7.952522 3.622038 5.632714 41 H 6.561025 4.513737 2.589568 2.251126 3.782883 42 H 8.877509 4.504723 2.597774 5.994099 6.125431 43 H 7.374144 2.555514 4.510065 5.769500 5.444255 44 H 4.150844 2.316409 6.159247 3.361930 2.072209 45 H 3.497288 3.846005 6.772774 2.721241 2.044542 46 H 4.208514 4.651697 5.471319 2.630644 5.189881 47 H 3.463515 4.388908 6.572899 3.945767 5.962626 48 H 4.611325 3.467530 4.882071 3.365602 5.263502 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452393 6.445731 0.000000 9 N 9.194331 11.289680 7.632512 0.000000 10 C 1.321800 1.358184 5.749468 9.975541 0.000000 11 C 2.203548 1.322380 5.676517 11.356676 2.087242 12 C 2.434910 3.603318 3.376444 10.049152 3.473856 13 C 3.297999 4.422628 2.970490 10.011714 4.295815 14 C 4.612059 5.903654 2.477588 10.051341 5.733575 15 C 5.743599 6.945651 3.172204 10.364966 6.792586 16 C 4.717735 6.437413 1.305059 8.894106 5.991231 17 C 6.038487 8.044388 2.306736 7.760535 7.354184 18 C 5.252668 7.378517 1.378670 6.862472 6.560196 19 C 8.261018 10.413420 6.486665 1.163211 9.126748 20 C 5.643283 7.882901 2.462903 5.393125 6.869450 21 C 6.555210 8.806948 3.732657 4.832393 7.736118 22 C 7.280474 9.532264 4.877855 3.510304 8.354848 23 C 7.206938 9.422715 5.089866 2.592215 8.190815 24 C 6.385292 8.562213 4.252121 3.510842 7.372928 25 C 5.552198 7.754771 2.871220 4.833502 6.672244 26 C 4.023611 4.382622 4.427031 11.345387 4.659513 27 C 4.397687 4.502658 5.181922 11.509079 4.787818 28 C 5.483413 5.080350 6.531407 12.822014 5.635247 29 C 6.176030 5.530523 7.208077 13.915263 6.306219 30 C 5.916383 5.428758 6.690532 13.790234 6.208781 31 C 4.909143 4.873861 5.365998 12.571976 5.434669 32 H 2.101058 2.151168 6.370473 9.683217 1.081943 33 H 3.232412 2.149311 6.169839 12.299563 3.147113 34 H 3.261987 5.057126 1.907288 8.163240 4.409784 35 H 5.086753 6.131300 3.322081 10.947805 6.144497 36 H 6.908637 8.932549 3.350790 7.717420 8.207760 37 H 6.921986 9.124853 4.073547 5.635899 8.125362 38 H 8.110262 10.341087 5.835949 3.493204 9.152117 39 H 6.645726 8.713404 4.891964 3.494515 7.515260 40 H 5.142718 7.242278 2.525494 5.647379 6.241112 41 H 4.189084 4.576808 4.923736 10.699343 4.595908 42 H 7.123923 6.257400 8.281091 14.916235 7.131912 43 H 6.713317 6.094532 7.452675 14.704749 6.976014 44 H 3.262774 3.955157 4.085962 10.978866 4.118084 45 H 2.525195 4.187271 2.767026 9.223665 3.752579 46 H 5.647780 6.985271 2.990155 9.638263 6.683528 47 H 6.642746 7.932555 3.470425 10.546434 7.752797 48 H 6.086707 6.954846 4.179242 11.326965 6.993695 11 12 13 14 15 11 C 0.000000 12 C 2.523856 0.000000 13 C 3.392922 1.554159 0.000000 14 C 4.798807 2.543847 1.566110 0.000000 15 C 5.901100 3.918872 2.564165 1.534454 0.000000 16 C 5.454532 2.969532 2.522584 1.504341 2.481248 17 C 7.214542 4.789583 4.817732 3.915582 4.672532 18 C 6.681031 4.387794 4.270128 3.670767 4.346696 19 C 10.394203 8.971995 8.928007 8.919939 9.263395 20 C 7.400202 5.368998 5.282788 4.933537 5.478300 21 C 8.386809 6.411879 6.528321 6.146299 6.769071 22 C 9.268934 7.491988 7.594905 7.344598 7.885205 23 C 9.275320 7.683364 7.628986 7.543365 7.934289 24 C 8.393034 6.839653 6.597882 6.599037 6.872962 25 C 7.414559 5.641165 5.342672 5.237066 5.562528 26 C 3.319255 2.518460 1.525003 2.538021 2.997931 27 C 3.752230 3.588005 2.534612 3.622777 3.664312 28 C 4.416396 4.729797 3.809706 4.770111 4.655280 29 C 4.715328 5.090102 4.354548 5.125929 5.093419 30 C 4.372171 4.400191 3.851721 4.424438 4.634124 31 C 3.676224 3.114034 2.564715 3.127936 3.614919 32 H 3.132214 4.460771 5.220227 6.637662 7.643371 33 H 1.081055 2.858707 3.601476 4.874327 5.925429 34 H 4.414084 2.665849 1.923664 2.470448 3.065866 35 H 4.906119 2.736177 2.168898 1.093367 2.154241 36 H 8.131697 5.747510 5.877028 4.951740 5.671651 37 H 8.625676 6.564931 6.820679 6.312888 7.046781 38 H 10.104032 8.352747 8.556459 8.275311 8.863579 39 H 8.645916 7.296812 6.939010 7.074734 7.214848 40 H 6.869165 5.155114 4.627039 4.613650 4.791275 41 H 4.047227 3.828710 2.726222 3.862672 3.817607 42 H 5.548019 6.138403 5.438438 6.176501 6.056725 43 H 5.013533 5.081056 4.701134 5.099698 5.346506 44 H 2.717176 1.091097 2.189648 2.811283 4.223420 45 H 3.299517 1.091279 2.177372 2.732886 4.178990 46 H 6.091313 4.227315 2.788566 2.170430 1.092466 47 H 6.849734 4.710564 3.515004 2.171272 1.092979 48 H 5.882968 4.241241 2.831573 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597313 2.535710 1.469437 4.229915 0.000000 21 C 4.722659 3.028535 2.502843 3.717700 1.403232 22 C 5.979261 4.406293 3.774378 2.452350 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545474 4.944580 3.764669 2.452421 2.425324 25 C 4.161931 3.764117 2.486912 3.718374 1.402648 26 C 3.865294 6.247916 5.756145 10.290453 6.763024 27 C 4.872045 7.236144 6.550310 10.519598 7.365539 28 C 6.126831 8.529495 7.903323 11.853690 8.745296 29 C 6.579275 8.992567 8.553401 12.907261 9.546590 30 C 5.875441 8.224443 7.967938 12.730911 9.097438 31 C 4.534334 6.862814 6.616147 11.491705 7.770011 32 H 6.777437 7.956336 7.073818 8.928061 7.173414 33 H 5.731567 7.623400 7.225587 11.306992 8.092820 34 H 2.423445 4.173225 3.158109 7.099977 3.772093 35 H 2.119436 4.264655 4.333175 9.802838 5.702962 36 H 3.491722 1.080604 2.216026 6.607629 2.940737 37 H 4.829009 2.741444 2.729870 4.583054 2.163398 38 H 6.866410 5.069157 4.648096 2.675475 3.408062 39 H 6.187463 5.883545 4.634032 2.675956 3.408616 40 H 3.784478 4.035276 2.687837 4.592445 2.152613 41 H 4.888049 7.130822 6.269248 9.752844 6.897611 42 H 7.643361 10.059196 9.629651 13.924245 10.616620 43 H 6.521807 8.787465 8.671930 13.627256 9.876273 44 H 3.379928 5.139753 5.008935 9.885339 6.130783 45 H 2.556607 3.927235 3.540225 8.132811 4.485792 46 H 2.766992 4.796157 4.187618 8.573829 5.083980 47 H 2.690419 4.482082 4.395359 9.435875 5.582055 48 H 3.436361 5.706844 5.403207 10.241554 6.526199 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415824 2.790341 2.411564 1.386180 0.000000 26 C 8.036411 9.077364 9.031149 7.922434 6.712279 27 C 8.698162 9.605357 9.359115 8.136808 7.052803 28 C 10.081412 10.988579 10.717531 9.473041 8.413665 29 C 10.846756 11.853602 11.708615 10.518431 9.377621 30 C 10.332321 11.439322 11.457348 10.361717 9.131674 31 C 8.978967 10.109970 10.189805 9.146854 7.884976 32 H 7.949177 8.401114 8.133614 7.370159 6.859642 33 H 9.105722 10.072878 10.137711 9.239331 8.180757 34 H 5.103184 5.998805 5.846305 4.729854 3.535674 35 H 6.804414 8.074359 8.403191 7.546273 6.171287 36 H 2.932191 4.252799 5.275709 5.288993 4.291958 37 H 1.085010 2.132900 3.389736 3.875445 3.404317 38 H 2.147015 1.084641 2.159755 3.411009 3.874956 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142707 1.084191 41 H 8.247641 9.040207 8.662870 7.388796 6.406116 42 H 11.923822 12.919564 12.745503 11.534611 10.415797 43 H 11.065116 12.224314 12.325087 11.275008 10.012249 44 H 7.095278 8.254005 8.567310 7.791112 6.554749 45 H 5.426144 6.526777 6.825701 6.107291 4.917455 46 H 6.440733 7.428326 7.307570 6.150659 4.920083 47 H 6.779500 7.936294 8.091816 7.127125 5.814766 48 H 7.831973 8.935016 8.935040 7.822245 6.540026 26 27 28 29 30 26 C 0.000000 27 C 1.395981 0.000000 28 C 2.410275 1.386635 0.000000 29 C 2.829636 2.430620 1.386350 0.000000 30 C 2.446005 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380917 2.724048 2.396905 1.385688 32 H 5.627667 5.616286 6.436147 7.197849 7.207456 33 H 3.174543 3.708188 4.122077 4.109940 3.623844 34 H 3.195854 3.611659 4.996598 5.879354 5.635685 35 H 2.766256 4.044013 5.002115 5.059881 4.106791 36 H 7.302192 8.312457 9.600743 10.033390 9.220701 37 H 8.340721 9.143892 10.514514 11.166435 10.527510 38 H 10.055688 10.629348 12.014937 12.850694 12.390304 39 H 8.144586 8.173930 9.455446 10.593014 10.578302 40 H 5.893390 6.117256 7.455116 8.467754 8.313735 41 H 2.147773 1.082751 2.148084 3.405822 3.869860 42 H 3.913613 3.407340 2.149242 1.084166 2.164583 43 H 3.413237 3.871103 3.380551 2.164472 1.084427 44 H 2.745712 3.997012 4.937786 4.995682 4.060024 45 H 3.463040 4.490925 5.717382 6.142555 5.438057 46 H 3.324168 3.653406 4.731926 5.436435 5.219758 47 H 4.007328 4.726417 5.637025 5.956949 5.402395 48 H 2.666404 3.192211 3.926342 4.232132 3.842891 31 32 33 34 35 31 C 0.000000 32 H 6.471649 0.000000 33 H 3.117201 4.163189 0.000000 34 H 4.434957 5.040830 4.990985 0.000000 35 H 2.835387 7.123686 4.775454 3.474630 0.000000 36 H 7.860981 8.761071 8.544528 5.215990 5.207852 37 H 9.150431 8.404566 9.278445 5.631534 6.818153 38 H 11.044718 9.156203 10.910954 7.022289 8.942656 39 H 9.441101 7.424087 9.518169 5.019117 8.084072 40 H 7.126776 6.495265 7.597714 2.752102 5.630500 41 H 3.369654 5.280569 4.270511 3.172609 4.523830 42 H 3.390749 7.979046 4.877020 6.933500 6.066667 43 H 2.136506 7.995558 4.120323 6.556897 4.579138 44 H 2.813136 5.156267 2.673790 3.644893 2.556474 45 H 4.109431 4.603062 3.785226 2.558518 3.022932 46 H 4.246870 7.426830 6.270595 2.645896 3.063030 47 H 4.426076 8.601678 6.839933 3.874102 2.512178 48 H 3.062215 7.887423 5.749558 3.741745 2.475644 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712205 2.456501 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764169 4.301304 4.959133 2.472256 0.000000 41 H 8.207854 8.804089 10.085924 7.324311 5.425807 42 H 11.096139 12.249484 13.922039 11.567581 9.485587 43 H 9.734726 11.177349 13.144209 11.543604 9.235712 44 H 6.030663 7.107245 9.061288 8.306231 6.113461 45 H 4.832620 5.528740 7.345060 6.678502 4.606650 46 H 5.807072 6.876341 8.453244 6.377361 4.041548 47 H 5.372184 6.965016 8.865002 7.545808 5.158463 48 H 6.702986 8.111943 9.924049 8.087256 5.702697 41 42 43 44 45 41 H 0.000000 42 H 4.291461 0.000000 43 H 4.953841 2.522272 0.000000 44 H 4.482274 5.996102 4.538604 0.000000 45 H 4.566530 7.201920 6.089769 1.771800 0.000000 46 H 3.494506 6.390546 6.054300 4.766678 4.410513 47 H 4.896110 6.869985 5.981351 4.904985 4.824697 48 H 3.557353 5.128202 4.538705 4.413875 4.739009 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293405 0.0722071 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671273058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000022 0.000020 -0.000030 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 60. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 60. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 4 cycles NFock= 4 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 -0.000000245 0.000001004 -0.000000385 2 9 0.000000120 0.000001263 0.000000439 3 9 -0.000000568 0.000000419 0.000000048 4 8 -0.000000522 0.000000472 0.000000477 5 7 0.000001691 0.000000240 -0.000000348 6 7 -0.000000011 -0.000000636 0.000000325 7 7 0.000001069 -0.000000195 0.000000558 8 7 -0.000000320 -0.000000088 0.000000330 9 7 -0.000000083 -0.000002196 -0.000000820 10 6 0.000000953 -0.000001003 0.000000136 11 6 0.000001078 -0.000000202 0.000000406 12 6 -0.000000328 0.000000470 0.000001372 13 6 -0.000000421 0.000000190 -0.000000785 14 6 -0.000000462 0.000001112 0.000000052 15 6 -0.000000127 0.000000422 -0.000000317 16 6 0.000000227 0.000000784 0.000000368 17 6 0.000000328 -0.000000217 0.000000800 18 6 -0.000000029 0.000000241 -0.000001063 19 6 -0.000000748 -0.000001631 -0.000001254 20 6 -0.000000177 -0.000000751 0.000000116 21 6 -0.000000055 -0.000000578 -0.000000385 22 6 0.000000012 -0.000001203 -0.000000280 23 6 -0.000000312 -0.000001176 -0.000001092 24 6 0.000000071 -0.000001415 -0.000000296 25 6 -0.000000847 -0.000000576 -0.000000605 26 6 -0.000000065 0.000000387 0.000000517 27 6 -0.000000484 0.000000634 -0.000000094 28 6 0.000000213 0.000000204 0.000000244 29 6 -0.000000587 0.000000950 0.000000582 30 6 0.000000065 0.000001291 -0.000000081 31 6 0.000000696 0.000000810 0.000000894 32 1 0.000001001 -0.000001154 0.000000093 33 1 0.000000759 -0.000000100 0.000000585 34 1 -0.000000040 -0.000000511 -0.000000417 35 1 -0.000000014 0.000000307 0.000000569 36 1 0.000000084 0.000000434 0.000000052 37 1 0.000000115 -0.000000441 -0.000000253 38 1 0.000000103 -0.000001189 -0.000000610 39 1 -0.000000748 -0.000001256 -0.000000917 40 1 -0.000000647 -0.000000447 -0.000000624 41 1 -0.000000133 -0.000000085 -0.000000363 42 1 -0.000000194 0.000001083 0.000000321 43 1 0.000000285 0.000001387 0.000000680 44 1 0.000001036 0.000000364 0.000000780 45 1 0.000000946 -0.000000016 0.000000347 46 1 -0.000001019 0.000000444 -0.000000329 47 1 -0.000000949 0.000001066 0.000000037 48 1 -0.000000720 0.000001089 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002196 RMS 0.000000688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000725 RMS 0.000000197 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= -4.15D-10 DEPred=-4.82D-10 R= 8.60D-01 Trust test= 8.60D-01 RLast= 2.44D-04 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00186 0.00288 0.00312 0.00427 0.00689 Eigenvalues --- 0.00813 0.00940 0.01225 0.01377 0.01625 Eigenvalues --- 0.01794 0.01888 0.02039 0.02067 0.02079 Eigenvalues --- 0.02128 0.02136 0.02170 0.02173 0.02180 Eigenvalues --- 0.02185 0.02202 0.02208 0.02209 0.02228 Eigenvalues --- 0.02236 0.02252 0.02260 0.02281 0.02410 Eigenvalues --- 0.02484 0.02491 0.03101 0.04515 0.04611 Eigenvalues --- 0.04863 0.05175 0.05447 0.05546 0.05616 Eigenvalues --- 0.05736 0.05905 0.06242 0.06581 0.07000 Eigenvalues --- 0.07384 0.08402 0.08516 0.09708 0.12702 Eigenvalues --- 0.15259 0.15684 0.15774 0.15844 0.15952 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16020 0.16037 0.16222 0.16853 0.18225 Eigenvalues --- 0.18875 0.19402 0.20672 0.21908 0.22038 Eigenvalues --- 0.22445 0.22888 0.23296 0.23367 0.23878 Eigenvalues --- 0.24089 0.24437 0.24667 0.24950 0.24996 Eigenvalues --- 0.25040 0.25166 0.25743 0.25795 0.26886 Eigenvalues --- 0.27742 0.28744 0.29335 0.29468 0.30762 Eigenvalues --- 0.31609 0.33394 0.34327 0.34464 0.34545 Eigenvalues --- 0.34566 0.34656 0.34704 0.34806 0.35324 Eigenvalues --- 0.35414 0.35450 0.35485 0.35490 0.35498 Eigenvalues --- 0.35676 0.35861 0.35960 0.36211 0.36416 Eigenvalues --- 0.39839 0.40089 0.40954 0.41654 0.42317 Eigenvalues --- 0.42906 0.43890 0.45346 0.45673 0.46567 Eigenvalues --- 0.46790 0.46812 0.47084 0.47596 0.47693 Eigenvalues --- 0.47851 0.48019 0.50247 0.51374 0.52107 Eigenvalues --- 0.52289 0.54085 0.54368 0.56673 0.59214 Eigenvalues --- 0.62623 0.67377 1.25876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.80830611D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85697290D-03 Quartic linear search produced a step of 0.05879. Iteration 1 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 -0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 -0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 -0.00000 -0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 -0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 -0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 -0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 -0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 -0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 -0.00000 0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04204 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 -0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 -0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 -0.00000 0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 -0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 -0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25727 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 0.00000 1.78490 A8 1.96065 0.00000 -0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 -0.00000 0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 -0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 -0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 -0.00000 -0.00000 -0.00001 -0.00001 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92888 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 -0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91734 -0.00000 -0.00000 -0.00001 -0.00001 1.91733 A22 1.92579 -0.00000 0.00000 -0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87228 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 -0.00000 0.00000 0.00000 1.91546 A26 1.92644 0.00000 -0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 -0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 -0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 -0.00000 -0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92496 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 -0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14391 -0.00000 -0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 0.00000 -0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 -0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 -0.00000 0.00000 0.00000 2.10888 A52 2.09875 -0.00000 -0.00000 0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 0.00000 2.07541 A54 2.09036 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 -0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 -0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 -0.00000 0.00000 0.00000 2.10899 A64 2.08309 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A67 2.14141 0.00000 -0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 -0.00000 -0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 -0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 -0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 -0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 -0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 -0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 -0.00000 -0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 -0.00000 -0.00001 -0.00001 3.11673 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11246 -0.00000 0.00000 -0.00001 -0.00001 -3.11247 D5 1.28179 0.00000 0.00000 0.00002 0.00002 1.28181 D6 -0.82102 0.00000 0.00000 0.00002 0.00002 -0.82100 D7 -2.92024 0.00000 0.00000 0.00002 0.00002 -2.92022 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11644 0.00000 0.00000 0.00000 0.00001 3.11645 D10 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D11 -3.13230 -0.00000 -0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11435 -0.00000 -0.00000 -0.00001 -0.00001 -3.11436 D13 0.03879 -0.00000 -0.00000 -0.00001 -0.00001 0.03878 D14 -1.55471 -0.00000 0.00000 -0.00003 -0.00003 -1.55474 D15 2.58230 -0.00000 0.00000 -0.00003 -0.00003 2.58227 D16 0.54383 -0.00000 0.00000 -0.00004 -0.00004 0.54379 D17 1.55445 -0.00000 0.00000 -0.00002 -0.00002 1.55443 D18 -0.59172 -0.00000 0.00000 -0.00003 -0.00002 -0.59174 D19 -2.63019 -0.00000 0.00000 -0.00003 -0.00003 -2.63022 D20 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D21 3.13369 -0.00000 -0.00000 0.00000 0.00000 3.13369 D22 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 -0.00000 -0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00193 D25 3.13146 0.00000 -0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12395 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D30 0.92938 0.00000 -0.00000 0.00001 0.00001 0.92939 D31 3.04390 -0.00000 0.00000 0.00001 0.00001 3.04391 D32 -1.12514 0.00000 -0.00000 0.00001 0.00001 -1.12512 D33 3.05776 -0.00000 -0.00000 0.00001 0.00001 3.05777 D34 -1.11090 -0.00000 0.00000 0.00001 0.00001 -1.11089 D35 1.00324 0.00000 0.00000 0.00002 0.00002 1.00326 D36 -1.13862 0.00000 -0.00000 0.00002 0.00002 -1.13860 D37 0.97590 -0.00000 0.00000 0.00001 0.00001 0.97592 D38 3.09005 0.00000 0.00000 0.00002 0.00002 3.09007 D39 -1.05801 -0.00000 -0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 0.00000 -0.00000 -0.00000 -0.00000 1.07169 D41 3.13576 -0.00000 -0.00000 -0.00000 -0.00000 3.13576 D42 3.11580 0.00000 -0.00000 0.00000 0.00000 3.11580 D43 -1.03768 0.00000 -0.00000 0.00000 0.00000 -1.03768 D44 1.02639 0.00000 -0.00000 0.00000 0.00000 1.02639 D45 1.00835 -0.00000 0.00000 -0.00000 -0.00000 1.00834 D46 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D47 -1.08107 -0.00000 0.00000 -0.00000 -0.00000 -1.08107 D48 -0.01086 0.00000 0.00000 0.00001 0.00001 -0.01085 D49 -3.13946 0.00000 0.00000 0.00001 0.00001 -3.13945 D50 2.07151 -0.00000 0.00000 -0.00000 0.00000 2.07151 D51 -1.05709 -0.00000 0.00000 -0.00000 -0.00000 -1.05709 D52 -2.10967 0.00000 0.00000 0.00001 0.00001 -2.10966 D53 1.04492 0.00000 0.00000 0.00001 0.00001 1.04493 D54 1.00835 -0.00000 0.00000 0.00001 0.00001 1.00836 D55 3.10322 -0.00000 0.00000 0.00001 0.00001 3.10323 D56 -1.09004 -0.00000 0.00000 0.00001 0.00001 -1.09004 D57 -1.13135 0.00000 0.00000 0.00001 0.00001 -1.13133 D58 0.96353 0.00000 0.00000 0.00001 0.00001 0.96354 D59 3.05345 0.00000 0.00000 0.00001 0.00001 3.05346 D60 3.08731 0.00000 0.00000 0.00001 0.00002 3.08733 D61 -1.10100 0.00000 0.00000 0.00001 0.00001 -1.10098 D62 0.98892 0.00000 0.00000 0.00001 0.00001 0.98893 D63 2.36273 0.00000 -0.00000 -0.00000 -0.00000 2.36273 D64 -0.80735 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-3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 -0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 -0.00000 0.00000 0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 -0.00000 0.00000 0.00000 -0.00361 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000001 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=-6.638258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979416 6.699199 2 9 0 -1.993389 10.817152 2.790045 3 9 0 2.391252 9.345338 -0.041543 4 8 0 1.083782 8.428262 4.480473 5 7 0 1.110930 11.214484 5.090739 6 7 0 2.125467 10.941152 5.939185 7 7 0 2.681426 12.650977 4.565634 8 7 0 -0.489314 7.380116 6.492307 9 7 0 3.766272 4.199850 11.972376 10 6 0 3.039756 11.827364 5.584421 11 6 0 1.459920 12.231530 4.281598 12 6 0 -0.109696 10.439035 5.114140 13 6 0 -0.053202 9.196322 4.182535 14 6 0 -1.352522 8.344496 4.379657 15 6 0 -1.369721 7.119368 3.455904 16 6 0 -1.475292 7.895661 5.810222 17 6 0 -2.183656 7.277625 8.054270 18 6 0 -0.864027 7.030406 7.772159 19 6 0 2.981166 4.681897 11.262235 20 6 0 0.123646 6.433698 8.681934 21 6 0 -0.110586 6.362907 10.063667 22 6 0 0.820018 5.787067 10.912867 23 6 0 2.016339 5.273748 10.389955 24 6 0 2.265941 5.345756 9.012321 25 6 0 1.325519 5.921002 8.171967 26 6 0 0.071783 9.645978 2.730701 27 6 0 1.188310 9.284851 1.974579 28 6 0 1.302956 9.709524 0.659564 29 6 0 0.339082 10.493216 0.044145 30 6 0 -0.779454 10.860592 0.785693 31 6 0 -0.891978 10.436129 2.099963 32 1 0 3.997262 11.884325 6.084959 33 1 0 0.802044 12.632021 3.522990 34 1 0 0.898581 7.980670 5.330051 35 1 0 -2.210883 8.979411 4.143970 36 1 0 -2.733857 7.069961 8.960835 37 1 0 -1.020692 6.776279 10.485658 38 1 0 0.630826 5.739780 11.979833 39 1 0 3.190918 4.948765 8.607893 40 1 0 1.514038 5.969880 7.105411 41 1 0 1.960963 8.672101 2.421677 42 1 0 0.462192 10.806215 -0.986530 43 1 0 -1.565995 11.471834 0.357069 44 1 0 -0.941678 11.087884 4.836125 45 1 0 -0.251778 10.115166 6.146521 46 1 0 -0.489997 6.497033 3.635537 47 1 0 -2.265080 6.519415 3.637540 48 1 0 -1.371462 7.427352 2.407505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927393 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639052 4.246566 4.795742 0.000000 5 N 5.447018 3.884309 5.610103 2.852402 0.000000 6 N 5.938630 5.186273 6.195674 3.086676 1.350502 7 N 7.633035 5.326305 5.677811 4.515644 2.192191 8 N 2.556053 5.270882 7.406143 2.760564 4.384924 9 N 9.349231 12.699511 13.141575 9.011316 10.179041 10 C 7.218892 5.844794 6.183242 4.074118 2.083198 11 C 6.596174 4.018773 5.280817 3.826994 1.345691 12 C 4.088727 3.015408 5.833693 2.422629 1.446305 13 C 4.036815 2.886250 4.882663 1.404072 2.500604 14 C 2.848723 3.008588 5.879162 2.439828 3.848516 15 C 3.715524 3.808666 5.597499 2.963549 5.059278 16 C 1.737233 4.233793 7.162045 2.932705 4.268582 17 C 1.714640 6.346378 9.526144 4.977162 5.927535 18 C 2.543228 6.358959 8.775517 4.072242 5.347615 19 C 8.188873 11.582985 12.242185 7.976691 9.179316 20 C 3.982868 7.642700 9.471998 4.748939 6.060308 21 C 4.699278 8.734461 10.829097 6.071594 7.054071 22 C 6.073834 9.959781 11.624507 6.958532 7.964839 23 C 6.764682 10.225745 11.204221 6.763327 8.012103 24 C 6.297187 9.316372 9.898728 5.606869 7.152260 25 C 4.981853 7.997032 8.962344 4.468995 6.128701 26 C 5.267962 2.374890 3.627073 2.359805 3.018248 27 C 6.424969 3.624381 2.348506 2.650316 3.666050 28 C 7.595399 4.078195 1.344831 4.035966 4.683705 29 C 7.844050 3.617364 2.352949 4.949710 5.155976 30 C 6.931773 2.343704 3.610220 4.799925 4.715104 31 C 5.611405 1.354436 4.068841 3.688088 3.682692 32 H 8.006592 6.919770 6.823471 4.796574 3.125392 33 H 6.777119 3.412536 5.102329 4.320619 2.136038 34 H 4.099464 4.781291 5.739722 0.977967 3.249603 35 H 2.845806 2.292969 6.231539 3.357353 4.114167 36 H 2.448624 7.257298 10.605984 6.040942 6.851066 37 H 4.423466 8.746271 11.360607 6.574200 7.303878 38 H 6.770121 10.822125 12.673304 7.979567 8.812633 39 H 7.122451 9.755119 9.735608 5.795042 7.480371 40 H 4.926399 7.377023 7.952495 3.622024 5.632697 41 H 6.561016 4.513738 2.589566 2.251121 3.782877 42 H 8.877512 4.504722 2.597775 5.994094 6.125418 43 H 7.374156 2.555513 4.510065 5.769499 5.444243 44 H 4.150834 2.316427 6.159264 3.361929 2.072210 45 H 3.497300 3.846027 6.772767 2.721228 2.044541 46 H 4.208508 4.651717 5.471322 2.630654 5.189887 47 H 3.463514 4.388919 6.572893 3.945771 5.962626 48 H 4.611326 3.467545 4.882062 3.365597 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445745 0.000000 9 N 9.194389 11.289741 7.632513 0.000000 10 C 1.321800 1.358184 5.749488 9.975609 0.000000 11 C 2.203548 1.322380 5.676528 11.356725 2.087242 12 C 2.434907 3.603319 3.376454 10.049177 3.473856 13 C 3.298007 4.422624 2.970496 10.011730 4.295819 14 C 4.612067 5.903652 2.477589 10.051345 5.733580 15 C 5.743610 6.945645 3.172199 10.364955 6.792592 16 C 4.717745 6.437417 1.305059 8.894108 5.991239 17 C 6.038506 8.044409 2.306736 7.760535 7.354204 18 C 5.252695 7.378540 1.378669 6.862473 6.560223 19 C 8.261075 10.413479 6.486666 1.163211 9.126813 20 C 5.643324 7.882938 2.462904 5.393126 6.869492 21 C 6.555273 8.807015 3.732661 4.832392 7.736187 22 C 7.280542 9.532337 4.877859 3.510303 8.354924 23 C 7.206992 9.422768 5.089867 2.592215 8.190874 24 C 6.385323 8.562237 4.252120 3.510843 7.372959 25 C 5.552220 7.754785 2.871218 4.833503 6.672265 26 C 4.023614 4.382607 4.427035 11.345401 4.659510 27 C 4.397692 4.502640 5.181920 11.509086 4.787816 28 C 5.483414 5.080326 6.531405 12.822018 5.635240 29 C 6.176027 5.530495 7.208080 13.915272 6.306207 30 C 5.916378 5.428731 6.690540 13.790249 6.208768 31 C 4.909139 4.873839 5.366008 12.571993 5.434659 32 H 2.101058 2.151169 6.370495 9.683295 1.081943 33 H 3.232411 2.149312 6.169842 12.299605 3.147114 34 H 3.262016 5.057137 1.907290 8.163256 4.409806 35 H 5.086763 6.131304 3.322082 10.947809 6.144506 36 H 6.908655 8.932570 3.350791 7.717421 8.207781 37 H 6.922059 9.124935 4.073554 5.635897 8.125443 38 H 8.110342 10.341177 5.835954 3.493202 9.152208 39 H 6.645742 8.713409 4.891960 3.494518 7.515275 40 H 5.142711 7.242259 2.525486 5.647381 6.241102 41 H 4.189095 4.576797 4.923729 10.699347 4.595915 42 H 7.123919 6.257370 8.281094 14.916241 7.131899 43 H 6.713310 6.094505 7.452687 14.704767 6.975998 44 H 3.262767 3.955162 4.085965 10.978883 4.118082 45 H 2.525180 4.187269 2.767037 9.223680 3.752569 46 H 5.647799 6.985272 2.990145 9.638244 6.683542 47 H 6.642758 7.932549 3.470424 10.546424 7.752803 48 H 6.086712 6.954831 4.179237 11.326952 6.993693 11 12 13 14 15 11 C 0.000000 12 C 2.523858 0.000000 13 C 3.392911 1.554161 0.000000 14 C 4.798801 2.543851 1.566109 0.000000 15 C 5.901088 3.918877 2.564166 1.534455 0.000000 16 C 5.454533 2.969534 2.522583 1.504341 2.481248 17 C 7.214560 4.789592 4.817735 3.915582 4.672527 18 C 6.681051 4.387805 4.270133 3.670767 4.346688 19 C 10.394251 8.972020 8.928022 8.919942 9.263384 20 C 7.400233 5.369016 5.282799 4.933540 5.478292 21 C 8.386867 6.411913 6.528342 6.146305 6.769060 22 C 9.268997 7.492023 7.594926 7.344604 7.885193 23 C 9.275363 7.683387 7.629001 7.543368 7.934279 24 C 8.393050 6.839661 6.597887 6.599038 6.872955 25 C 7.414567 5.641168 5.342674 5.237065 5.562522 26 C 3.319230 2.518463 1.525003 2.538022 2.997934 27 C 3.752203 3.588008 2.534611 3.622774 3.664309 28 C 4.416365 4.729801 3.809706 4.770111 4.655280 29 C 4.715297 5.090106 4.354548 5.125933 5.093423 30 C 4.372141 4.400197 3.851723 4.424446 4.634134 31 C 3.676197 3.114039 2.564717 3.127945 3.614930 32 H 3.132214 4.460769 5.220234 6.637669 7.643380 33 H 1.081055 2.858709 3.601455 4.874311 5.925404 34 H 4.414087 2.665857 1.923666 2.470442 3.065854 35 H 4.906120 2.736187 2.168900 1.093366 2.154240 36 H 8.131717 5.747516 5.877029 4.951738 5.671646 37 H 8.625750 6.564976 6.820705 6.312897 7.046770 38 H 10.104110 8.352790 8.556485 8.275318 8.863566 39 H 8.645915 7.296809 6.939009 7.074731 7.214841 40 H 6.869142 5.155096 4.627027 4.613643 4.791272 41 H 4.047207 3.828712 2.726222 3.862667 3.817599 42 H 5.547987 6.138408 5.438439 6.176505 6.056729 43 H 5.013505 5.081063 4.701136 5.099708 5.346519 44 H 2.717186 1.091096 2.189652 2.811287 4.223428 45 H 3.299522 1.091279 2.177372 2.732896 4.178998 46 H 6.091307 4.227324 2.788576 2.170433 1.092466 47 H 6.849722 4.710567 3.515004 2.171271 1.092979 48 H 5.882948 4.241244 2.831570 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717700 1.403232 22 C 5.979264 4.406291 3.774380 2.452350 2.424897 23 C 6.327706 5.206813 4.270270 1.429004 2.800911 24 C 5.545474 4.944583 3.764671 2.452421 2.425325 25 C 4.161930 3.764119 2.486912 3.718374 1.402648 26 C 3.865295 6.247919 5.756150 10.290466 6.763033 27 C 4.872041 7.236142 6.550308 10.519604 7.365541 28 C 6.126830 8.529494 7.903322 11.853694 8.745298 29 C 6.579278 8.992571 8.553405 12.907269 9.546597 30 C 5.875449 8.224454 7.967947 12.730926 9.097450 31 C 4.534343 6.862824 6.616158 11.491722 7.770026 32 H 6.777446 7.956357 7.073847 8.928136 7.173459 33 H 5.731562 7.623415 7.225602 11.307031 8.092845 34 H 2.423441 4.173228 3.158113 7.099992 3.772104 35 H 2.119435 4.264653 4.333174 9.802841 5.702964 36 H 3.491722 1.080603 2.216028 6.607630 2.940738 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866415 5.069154 4.648098 2.675474 3.408062 39 H 6.187461 5.883548 4.634032 2.675957 3.408616 40 H 3.784474 4.035279 2.687835 4.592445 2.152613 41 H 4.888042 7.130816 6.269242 9.752847 6.897609 42 H 7.643364 10.059201 9.629654 13.924251 10.616625 43 H 6.521819 8.787479 8.671943 13.627273 9.876289 44 H 3.379925 5.139751 5.008937 9.885356 6.130792 45 H 2.556617 3.927251 3.540240 8.132827 4.485808 46 H 2.766988 4.796145 4.187604 8.573810 5.083964 47 H 2.690421 4.482077 4.395354 9.435864 5.582049 48 H 3.436361 5.706841 5.403200 10.241540 6.526190 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428482 1.401914 0.000000 25 C 2.415824 2.790341 2.411564 1.386181 0.000000 26 C 8.036430 9.077383 9.031161 7.922436 6.712278 27 C 8.698173 9.605369 9.359120 8.136803 7.052795 28 C 10.081423 10.988590 10.717534 9.473033 8.413656 29 C 10.846772 11.853618 11.708622 10.518427 9.377617 30 C 10.332344 11.439345 11.457361 10.361720 9.131676 31 C 8.978992 10.109994 10.189821 9.146860 7.884980 32 H 7.949251 8.401198 8.133681 7.370197 6.859668 33 H 9.105775 10.072934 10.137746 9.239340 8.180757 34 H 5.103204 5.998825 5.846319 4.729859 3.535675 35 H 6.804421 8.074366 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288999 4.291963 37 H 1.085010 2.132900 3.389737 3.875445 3.404317 38 H 2.147014 1.084641 2.159755 3.411009 3.874956 39 H 3.875436 3.411279 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142707 1.084191 41 H 8.247648 9.040215 8.662871 7.388787 6.406104 42 H 11.923838 12.919579 12.745508 11.534607 10.415792 43 H 11.065143 12.224340 12.325104 11.275014 10.012253 44 H 7.095302 8.254030 8.567325 7.791114 6.554746 45 H 5.426179 6.526809 6.825717 6.107290 4.917450 46 H 6.440713 7.428305 7.307551 6.150645 4.920072 47 H 6.779487 7.936280 8.091807 7.127124 5.814768 48 H 7.831964 8.935004 8.935027 7.822234 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386350 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627667 5.616289 6.436145 7.197840 7.207445 33 H 3.174502 3.708143 4.122027 4.109889 3.623795 34 H 3.195851 3.611650 4.996589 5.879347 5.635684 35 H 2.766262 4.044016 5.002121 5.059891 4.106806 36 H 7.302195 8.312454 9.600742 10.033393 9.220711 37 H 8.340746 9.143910 10.514532 11.166459 10.527541 38 H 10.055713 10.629365 12.014953 12.850716 12.390333 39 H 8.144581 8.173917 9.455430 10.593001 10.578296 40 H 5.893377 6.117235 7.455095 8.467737 8.313724 41 H 2.147774 1.082751 2.148083 3.405821 3.869860 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871102 3.380551 2.164471 1.084427 44 H 2.745725 3.997026 4.937805 4.995703 4.060046 45 H 3.463042 4.490921 5.717380 6.142559 5.438067 46 H 3.324181 3.653412 4.731934 5.436446 5.219774 47 H 4.007328 4.726412 5.637022 5.956949 5.402401 48 H 2.666404 3.192203 3.926337 4.232134 3.842900 31 32 33 34 35 31 C 0.000000 32 H 6.471641 0.000000 33 H 3.117156 4.163190 0.000000 34 H 4.434958 5.040857 4.990977 0.000000 35 H 2.835402 7.123695 4.775448 3.474628 0.000000 36 H 7.860990 8.761092 8.544546 5.215993 5.207848 37 H 9.150462 8.404651 9.278514 5.631559 6.818163 38 H 11.044748 9.156302 10.911026 7.022313 8.942665 39 H 9.441099 7.424108 9.518160 5.019114 8.084069 40 H 7.126767 6.495259 7.597684 2.752085 5.630493 41 H 3.369654 5.280582 4.270474 3.172597 4.523830 42 H 3.390749 7.979036 4.876971 6.933494 6.066678 43 H 2.136507 7.995543 4.120279 6.556897 4.579156 44 H 2.813155 5.156262 2.673808 3.644899 2.556485 45 H 4.109441 4.603048 3.785236 2.558519 3.022952 46 H 4.246888 7.426849 6.270575 2.645884 3.063030 47 H 4.426082 8.601689 6.839907 3.874094 2.512169 48 H 3.062226 7.887425 5.749523 3.741728 2.475647 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712199 2.456501 0.000000 39 H 6.302935 4.960189 4.306943 0.000000 40 H 4.764177 4.301303 4.959133 2.472257 0.000000 41 H 8.207848 8.804102 10.085937 7.324294 5.425782 42 H 11.096143 12.249508 13.922060 11.567568 9.485570 43 H 9.734740 11.177384 13.144242 11.543602 9.235704 44 H 6.030658 7.107278 9.061321 8.306224 6.113441 45 H 4.832634 5.528789 7.345102 6.678488 4.606623 46 H 5.807059 6.876320 8.453221 6.377350 4.041543 47 H 5.372180 6.964998 8.864984 7.545811 5.158473 48 H 6.702982 8.111935 9.924037 8.087244 5.702688 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482286 5.996124 4.538626 0.000000 45 H 4.566522 7.201925 6.089783 1.771801 0.000000 46 H 3.494507 6.390557 6.054318 4.766690 4.410518 47 H 4.896102 6.869985 5.981360 4.904988 4.824707 48 H 3.557338 5.128204 4.538718 4.413887 4.739016 46 47 48 46 H 0.000000 47 H 1.775224 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293408 0.0722068 0.0655503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661370917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000037 0.000002 0.000002 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1332 709. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000198 0.000000717 0.000000319 2 9 0.000000598 0.000000962 0.000000835 3 9 -0.000000397 0.000000366 -0.000000196 4 8 0.000000155 -0.000000081 -0.000000387 5 7 0.000000945 0.000000238 0.000000076 6 7 0.000000622 -0.000000307 0.000000167 7 7 0.000001155 -0.000000204 0.000000206 8 7 -0.000000483 -0.000000019 -0.000000092 9 7 -0.000000485 -0.000002099 -0.000001173 10 6 0.000000910 -0.000001307 0.000000523 11 6 0.000000712 -0.000000512 0.000000827 12 6 0.000000377 -0.000000174 0.000000272 13 6 0.000000117 0.000000864 -0.000000377 14 6 -0.000000135 0.000000460 -0.000000017 15 6 -0.000000304 0.000000786 0.000000022 16 6 0.000000165 0.000000488 0.000000293 17 6 0.000000172 0.000000395 0.000000029 18 6 -0.000000098 -0.000000136 -0.000000073 19 6 -0.000000240 -0.000001638 -0.000000889 20 6 -0.000000097 -0.000000451 -0.000000181 21 6 -0.000000114 -0.000000638 -0.000000751 22 6 0.000000362 -0.000001196 -0.000000634 23 6 -0.000000583 -0.000001213 -0.000000762 24 6 -0.000000489 -0.000001213 -0.000000566 25 6 -0.000000618 -0.000000603 -0.000000431 26 6 -0.000000421 0.000000497 0.000000330 27 6 -0.000000133 0.000000431 -0.000000133 28 6 -0.000000305 0.000000377 0.000000428 29 6 -0.000000121 0.000001054 0.000000220 30 6 0.000000152 0.000001115 0.000000291 31 6 -0.000000109 0.000000789 0.000000848 32 1 0.000001085 -0.000001038 0.000000069 33 1 0.000000888 0.000000197 0.000000608 34 1 -0.000000384 -0.000000468 0.000000533 35 1 -0.000000097 0.000000985 0.000000333 36 1 0.000000109 0.000000284 0.000000139 37 1 0.000000123 -0.000000417 -0.000000157 38 1 0.000000106 -0.000001173 -0.000000553 39 1 -0.000000713 -0.000001335 -0.000000872 40 1 -0.000000623 -0.000000620 -0.000000626 41 1 -0.000000352 0.000000074 -0.000000280 42 1 -0.000000157 0.000001034 0.000000362 43 1 0.000000189 0.000001385 0.000000727 44 1 0.000000566 0.000000619 0.000000492 45 1 0.000000693 0.000000021 0.000000377 46 1 -0.000000907 0.000000589 -0.000000301 47 1 -0.000000939 0.000000989 0.000000007 48 1 -0.000000696 0.000001125 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000795 RMS 0.000000151 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= -5.05D-11 DEPred=-6.64D-11 R= 7.60D-01 Trust test= 7.60D-01 RLast= 1.18D-04 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00194 0.00278 0.00309 0.00398 0.00644 Eigenvalues --- 0.00810 0.00953 0.01258 0.01338 0.01621 Eigenvalues --- 0.01794 0.01891 0.02045 0.02067 0.02079 Eigenvalues --- 0.02128 0.02138 0.02172 0.02174 0.02177 Eigenvalues --- 0.02185 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02236 0.02253 0.02259 0.02284 0.02424 Eigenvalues --- 0.02484 0.02496 0.03103 0.04532 0.04597 Eigenvalues --- 0.04926 0.05108 0.05409 0.05532 0.05599 Eigenvalues --- 0.05627 0.05923 0.06491 0.06586 0.06986 Eigenvalues --- 0.07384 0.08487 0.08542 0.09727 0.12675 Eigenvalues --- 0.15008 0.15572 0.15759 0.15883 0.15953 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16016 0.16042 0.16167 0.16831 0.18283 Eigenvalues --- 0.19040 0.19409 0.20593 0.22022 0.22145 Eigenvalues --- 0.22610 0.22902 0.23289 0.23345 0.23890 Eigenvalues --- 0.24136 0.24337 0.24654 0.24950 0.25002 Eigenvalues --- 0.25054 0.25175 0.25757 0.25868 0.26771 Eigenvalues --- 0.27740 0.28887 0.29310 0.29431 0.30833 Eigenvalues --- 0.31780 0.33379 0.34249 0.34469 0.34548 Eigenvalues --- 0.34565 0.34698 0.34773 0.34821 0.35326 Eigenvalues --- 0.35414 0.35451 0.35480 0.35488 0.35494 Eigenvalues --- 0.35672 0.35860 0.35965 0.36255 0.36400 Eigenvalues --- 0.39910 0.40070 0.40969 0.41662 0.42327 Eigenvalues --- 0.42903 0.43833 0.45357 0.45918 0.46583 Eigenvalues --- 0.46783 0.46831 0.47137 0.47588 0.47653 Eigenvalues --- 0.47876 0.48002 0.50277 0.51426 0.52072 Eigenvalues --- 0.52550 0.54147 0.54495 0.56862 0.59271 Eigenvalues --- 0.62700 0.67672 1.25940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.39051437D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94327347D-03 Quartic linear search produced a step of -0.18985. Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 -0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 -0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 -0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 -0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 -0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 -0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 -0.00000 0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 -0.00000 0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 -0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 -0.00000 0.00000 -0.00000 2.89970 R24 2.84279 0.00000 -0.00000 0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 -0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 -0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 -0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 -0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 -0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 -0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 -0.00000 0.00000 -0.00000 1.85599 A3 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 -0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 -0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 -0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 -0.00000 0.00000 -0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89713 -0.00000 -0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 -0.00000 -0.00000 0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 0.00000 -0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 -0.00000 0.00000 1.91733 A22 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92579 A23 1.87228 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 -0.00000 -0.00000 0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 0.00000 -0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 -0.00000 0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 -0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.214834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979427 6.699195 2 9 0 -1.993391 10.817140 2.790052 3 9 0 2.391253 9.345366 -0.041551 4 8 0 1.083788 8.428258 4.480469 5 7 0 1.110923 11.214480 5.090746 6 7 0 2.125455 10.941149 5.939198 7 7 0 2.681415 12.650982 4.565659 8 7 0 -0.489311 7.380102 6.492298 9 7 0 3.766263 4.199845 11.972382 10 6 0 3.039743 11.827366 5.584444 11 6 0 1.459913 12.231530 4.281612 12 6 0 -0.109700 10.439025 5.114137 13 6 0 -0.053198 9.196315 4.182528 14 6 0 -1.352515 8.344483 4.379647 15 6 0 -1.369707 7.119355 3.455895 16 6 0 -1.475287 7.895651 5.810213 17 6 0 -2.183648 7.277642 8.054269 18 6 0 -0.864022 7.030407 7.772155 19 6 0 2.981161 4.681895 11.262239 20 6 0 0.123649 6.433699 8.681932 21 6 0 -0.110565 6.362952 10.063669 22 6 0 0.820037 5.787112 10.912872 23 6 0 2.016336 5.273748 10.389957 24 6 0 2.265920 5.345711 9.012317 25 6 0 1.325501 5.920959 8.171961 26 6 0 0.071784 9.645976 2.730696 27 6 0 1.188313 9.284859 1.974572 28 6 0 1.302955 9.709541 0.659559 29 6 0 0.339076 10.493231 0.044145 30 6 0 -0.779462 10.860596 0.785697 31 6 0 -0.891981 10.436125 2.099964 32 1 0 3.997245 11.884331 6.084989 33 1 0 0.802040 12.632022 3.523002 34 1 0 0.898585 7.980664 5.330045 35 1 0 -2.210878 8.979395 4.143958 36 1 0 -2.733845 7.069990 8.960839 37 1 0 -1.020654 6.776361 10.485662 38 1 0 0.630860 5.739860 11.979842 39 1 0 3.190880 4.948684 8.607886 40 1 0 1.514004 5.969803 7.105401 41 1 0 1.960970 8.672112 2.421665 42 1 0 0.462183 10.806237 -0.986528 43 1 0 -1.566006 11.471837 0.357077 44 1 0 -0.941683 11.087872 4.836120 45 1 0 -0.251786 10.115153 6.146516 46 1 0 -0.489983 6.497022 3.635531 47 1 0 -2.265065 6.519400 3.637527 48 1 0 -1.371444 7.427341 2.407496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639047 4.246564 4.795750 0.000000 5 N 5.446993 3.884307 5.610107 2.852404 0.000000 6 N 5.938603 5.186270 6.195686 3.086678 1.350502 7 N 7.633009 5.326310 5.677823 4.515648 2.192191 8 N 2.556054 5.270875 7.406152 2.760566 4.384923 9 N 9.349230 12.699504 13.141599 9.011321 10.179039 10 C 7.218864 5.844794 6.183258 4.074121 2.083198 11 C 6.596150 4.018777 5.280822 3.826996 1.345691 12 C 4.088704 3.015399 5.833693 2.422629 1.446305 13 C 4.036807 2.886246 4.882664 1.404072 2.500605 14 C 2.848723 3.008582 5.879163 2.439827 3.848515 15 C 3.715536 3.808667 5.597505 2.963547 5.059279 16 C 1.737234 4.233782 7.162049 2.932704 4.268576 17 C 1.714640 6.346356 9.526149 4.977158 5.927509 18 C 2.543228 6.358945 8.775526 4.072241 5.347600 19 C 8.188872 11.582977 12.242206 7.976695 9.179313 20 C 3.982868 7.642687 9.472011 4.748939 6.060296 21 C 4.699279 8.734434 10.829098 6.071581 7.054028 22 C 6.073834 9.959757 11.624511 6.958521 7.964802 23 C 6.764681 10.225736 11.204240 6.763329 8.012097 24 C 6.297185 9.316376 9.898761 5.606887 7.152285 25 C 4.981852 7.997036 8.962375 4.469014 6.128727 26 C 5.267954 2.374889 3.627073 2.359808 3.018252 27 C 6.424967 3.624380 2.348506 2.650323 3.666056 28 C 7.595395 4.078195 1.344831 4.035972 4.683709 29 C 7.844041 3.617364 2.352949 4.949715 5.155980 30 C 6.931758 2.343705 3.610220 4.799928 4.715107 31 C 5.611389 1.354436 4.068841 3.688089 3.682694 32 H 8.006563 6.919771 6.823492 4.796578 3.125392 33 H 6.777097 3.412543 5.102328 4.320620 2.136037 34 H 4.099459 4.781285 5.739731 0.977967 3.249603 35 H 2.845803 2.292961 6.231535 3.357353 4.114167 36 H 2.448625 7.257273 10.605988 6.040937 6.851033 37 H 4.423466 8.746230 11.360595 6.574176 7.303810 38 H 6.770122 10.822094 12.673300 7.979550 8.812580 39 H 7.122449 9.755134 9.735655 5.795071 7.480421 40 H 4.926395 7.377041 7.952541 3.622065 5.632756 41 H 6.561020 4.513738 2.589565 2.251130 3.782884 42 H 8.877503 4.504722 2.597775 5.994100 6.125421 43 H 7.374138 2.555514 4.510065 5.769501 5.444245 44 H 4.150810 2.316415 6.159258 3.361929 2.072210 45 H 3.497272 3.846015 6.772769 2.721228 2.044540 46 H 4.208521 4.651719 5.471335 2.630655 5.189889 47 H 3.463535 4.388917 6.572898 3.945770 5.962626 48 H 4.611337 3.467551 4.882063 3.365593 5.263496 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445745 0.000000 9 N 9.194386 11.289737 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975603 0.000000 11 C 2.203547 1.322380 5.676528 11.356723 2.087242 12 C 2.434907 3.603319 3.376454 10.049178 3.473856 13 C 3.298009 4.422627 2.970498 10.011733 4.295821 14 C 4.612065 5.903654 2.477589 10.051345 5.733580 15 C 5.743609 6.945650 3.172196 10.364954 6.792594 16 C 4.717736 6.437411 1.305059 8.894107 5.991231 17 C 6.038474 8.044379 2.306736 7.760533 7.354172 18 C 5.252676 7.378523 1.378669 6.862472 6.560204 19 C 8.261069 10.413471 6.486665 1.163211 9.126804 20 C 5.643307 7.882923 2.462904 5.393125 6.869475 21 C 6.555222 8.806963 3.732658 4.832392 7.736131 22 C 7.280497 9.532290 4.877856 3.510303 8.354873 23 C 7.206982 9.422758 5.089866 2.592215 8.190863 24 C 6.385352 8.562266 4.252122 3.510843 7.372989 25 C 5.552249 7.754814 2.871220 4.833503 6.672295 26 C 4.023620 4.382616 4.427037 11.345407 4.659519 27 C 4.397702 4.502651 5.181927 11.509100 4.787829 28 C 5.483424 5.080339 6.531412 12.822035 5.635255 29 C 6.176036 5.530509 7.208084 13.915284 6.306221 30 C 5.916384 5.428744 6.690540 13.790255 6.208779 31 C 4.909143 4.873849 5.366006 12.571995 5.434667 32 H 2.101058 2.151169 6.370491 9.683288 1.081943 33 H 3.232411 2.149312 6.169844 12.299603 3.147114 34 H 3.262016 5.057138 1.907292 8.163260 4.409807 35 H 5.086762 6.131306 3.322083 10.947810 6.144506 36 H 6.908616 8.932532 3.350790 7.717417 8.207739 37 H 6.921979 9.124852 4.073547 5.635898 8.125357 38 H 8.110277 10.341107 5.835950 3.493201 9.152134 39 H 6.645800 8.713470 4.891964 3.494518 7.515339 40 H 5.142779 7.242326 2.525492 5.647382 6.241172 41 H 4.189108 4.576807 4.923740 10.699367 4.595928 42 H 7.123928 6.257384 8.281098 14.916256 7.131914 43 H 6.713314 6.094517 7.452684 14.704770 6.976008 44 H 3.262766 3.955162 4.085967 10.978884 4.118081 45 H 2.525178 4.187268 2.767036 9.223680 3.752567 46 H 5.647800 6.985279 2.990141 9.638243 6.683546 47 H 6.642756 7.932553 3.470422 10.546424 7.752804 48 H 6.086712 6.954837 4.179234 11.326950 6.993696 11 12 13 14 15 11 C 0.000000 12 C 2.523859 0.000000 13 C 3.392913 1.554160 0.000000 14 C 4.798802 2.543849 1.566109 0.000000 15 C 5.901092 3.918876 2.564167 1.534455 0.000000 16 C 5.454528 2.969528 2.522582 1.504341 2.481249 17 C 7.214534 4.789570 4.817728 3.915582 4.672537 18 C 6.681037 4.387794 4.270130 3.670767 4.346692 19 C 10.394246 8.972019 8.928025 8.919942 9.263383 20 C 7.400221 5.369008 5.282798 4.933540 5.478294 21 C 8.386823 6.411883 6.528327 6.146301 6.769067 22 C 9.268957 7.491998 7.594914 7.344600 7.885199 23 C 9.275355 7.683384 7.629002 7.543368 7.934278 24 C 8.393076 6.839680 6.597903 6.599041 6.872949 25 C 7.414594 5.641189 5.342690 5.237068 5.562515 26 C 3.319237 2.518462 1.525002 2.538021 2.997936 27 C 3.752209 3.588008 2.534612 3.622775 3.664312 28 C 4.416371 4.729799 3.809706 4.770111 4.655284 29 C 4.715303 5.090103 4.354548 5.125932 5.093428 30 C 4.372149 4.400193 3.851721 4.424443 4.634137 31 C 3.676204 3.114034 2.564715 3.127941 3.614932 32 H 3.132215 4.460769 5.220237 6.637669 7.643382 33 H 1.081055 2.858709 3.601457 4.874315 5.925410 34 H 4.414088 2.665857 1.923666 2.470440 3.065850 35 H 4.906123 2.736186 2.168899 1.093366 2.154240 36 H 8.131683 5.747490 5.877021 4.951739 5.671659 37 H 8.625678 6.564924 6.820678 6.312889 7.046781 38 H 10.104051 8.352753 8.556466 8.275313 8.863574 39 H 8.645967 7.296846 6.939035 7.074737 7.214831 40 H 6.869202 5.155142 4.627060 4.613651 4.791258 41 H 4.047212 3.828716 2.726225 3.862670 3.817603 42 H 5.547993 6.138404 5.438438 6.176504 6.056735 43 H 5.013512 5.081057 4.701134 5.099705 5.346522 44 H 2.717186 1.091096 2.189652 2.811287 4.223428 45 H 3.299521 1.091279 2.177372 2.732893 4.178994 46 H 6.091313 4.227324 2.788578 2.170434 1.092466 47 H 6.849726 4.710566 3.515004 2.171271 1.092979 48 H 5.882953 4.241243 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610916 5.699265 0.000000 20 C 3.597314 2.535708 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403232 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800911 24 C 5.545475 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764115 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756148 10.290471 6.763033 27 C 4.872043 7.236142 6.550313 10.519617 7.365548 28 C 6.126831 8.529494 7.903326 11.853708 8.745305 29 C 6.579276 8.992566 8.553404 12.907279 9.546600 30 C 5.875444 8.224442 7.967942 12.730929 9.097448 31 C 4.534336 6.862811 6.616151 11.491722 7.770021 32 H 6.777438 7.956323 7.073826 8.928125 7.173440 33 H 5.731559 7.623392 7.225590 11.307028 8.092835 34 H 2.423439 4.173224 3.158112 7.099995 3.772105 35 H 2.119435 4.264650 4.333173 9.802841 5.702964 36 H 3.491722 1.080603 2.216027 6.607627 2.940735 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866411 5.069156 4.648098 2.675473 3.408062 39 H 6.187463 5.883544 4.634032 2.675957 3.408616 40 H 3.784476 4.035272 2.687834 4.592446 2.152612 41 H 4.888048 7.130823 6.269252 9.752865 6.897622 42 H 7.643363 10.059196 9.629654 13.924263 10.616629 43 H 6.521812 8.787464 8.671935 13.627274 9.876283 44 H 3.379921 5.139729 5.008927 9.885355 6.130785 45 H 2.556608 3.927223 3.540224 8.132825 4.485798 46 H 2.766989 4.796156 4.187608 8.573809 5.083967 47 H 2.690424 4.482095 4.395361 9.435865 5.582054 48 H 3.436362 5.706849 5.403202 10.241538 6.526191 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031164 7.922453 6.712296 27 C 8.698167 9.605366 9.359131 8.136829 7.052820 28 C 10.081417 10.988588 10.717546 9.473060 8.413682 29 C 10.846762 11.853611 11.708630 10.518450 9.377638 30 C 10.332328 11.439332 11.457363 10.361737 9.131691 31 C 8.978973 10.109979 10.189820 9.146873 7.884992 32 H 7.949190 8.401141 8.133668 7.370229 6.859699 33 H 9.105735 10.072898 10.137740 9.239364 8.180783 34 H 5.103193 5.998816 5.846321 4.729874 3.535694 35 H 6.804416 8.074361 8.403194 7.546278 6.171290 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142708 1.084191 41 H 8.247649 9.040218 8.662887 7.388818 6.406136 42 H 11.923828 12.919574 12.745518 11.534631 10.415814 43 H 11.065123 12.224324 12.325103 11.275028 10.012266 44 H 7.095273 8.254006 8.567323 7.791133 6.554765 45 H 5.426144 6.526782 6.825713 6.107309 4.917471 46 H 6.440721 7.428311 7.307551 6.150638 4.920064 47 H 6.779503 7.936293 8.091808 7.127114 5.814756 48 H 7.831968 8.935007 8.935026 7.822228 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829637 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627678 5.616305 6.436163 7.197858 7.207458 33 H 3.174507 3.708146 4.122029 4.109892 3.623802 34 H 3.195853 3.611657 4.996595 5.879352 5.635685 35 H 2.766258 4.044013 5.002116 5.059884 4.106798 36 H 7.302187 8.312453 9.600740 10.033386 9.220697 37 H 8.340720 9.143892 10.514514 11.166435 10.527511 38 H 10.055695 10.629355 12.014943 12.850701 12.390312 39 H 8.144610 8.173955 9.455470 10.593038 10.578325 40 H 5.893410 6.117277 7.455136 8.467773 8.313754 41 H 2.147774 1.082751 2.148082 3.405821 3.869860 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871102 3.380551 2.164471 1.084427 44 H 2.745722 3.997023 4.937799 4.995695 4.060037 45 H 3.463041 4.490923 5.717380 6.142556 5.438062 46 H 3.324187 3.653422 4.731945 5.436458 5.219783 47 H 4.007328 4.726415 5.637025 5.956952 5.402401 48 H 2.666404 3.192202 3.926338 4.232138 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471650 0.000000 33 H 3.117164 4.163190 0.000000 34 H 4.434957 5.040858 4.990978 0.000000 35 H 2.835395 7.123696 4.775452 3.474626 0.000000 36 H 7.860975 8.761048 8.544516 5.215988 5.207846 37 H 9.150430 8.404557 9.278449 5.631538 6.818153 38 H 11.044725 9.156219 10.910973 7.022299 8.942659 39 H 9.441124 7.424178 9.518208 5.019140 8.084076 40 H 7.126794 6.495334 7.597739 2.752125 5.630501 41 H 3.369654 5.280598 4.270475 3.172607 4.523829 42 H 3.390749 7.979054 4.876973 6.933499 6.066671 43 H 2.136507 7.995554 4.120286 6.556897 4.579147 44 H 2.813147 5.156262 2.673808 3.644899 2.556485 45 H 4.109436 4.603046 3.785235 2.558519 3.022950 46 H 4.246893 7.426853 6.270583 2.645881 3.063030 47 H 4.426081 8.601690 6.839912 3.874092 2.512167 48 H 3.062229 7.887429 5.749530 3.741722 2.475646 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472258 0.000000 41 H 8.207854 8.804090 10.085933 7.324338 5.425830 42 H 11.096136 12.249484 13.922046 11.567606 9.485606 43 H 9.734722 11.177349 13.144217 11.543628 9.235730 44 H 6.030632 7.107228 9.061285 8.306258 6.113482 45 H 4.832602 5.528732 7.345062 6.678524 4.606668 46 H 5.807074 6.876332 8.453230 6.377336 4.041524 47 H 5.372202 6.965024 8.865004 7.545791 5.158447 48 H 6.702994 8.111942 9.924042 8.087236 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482286 5.996115 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771801 0.000000 46 H 3.494518 6.390570 6.054326 4.766691 4.410516 47 H 4.896106 6.869988 5.981359 4.904987 4.824703 48 H 3.557336 5.128209 4.538725 4.413886 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1664614676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000018 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3508 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3137 1508. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000093 0.000000675 0.000000302 2 9 0.000000258 0.000001076 0.000000605 3 9 -0.000000479 0.000000347 -0.000000129 4 8 0.000000088 0.000000204 -0.000000605 5 7 0.000000749 -0.000000152 0.000000052 6 7 0.000000782 -0.000000530 0.000000447 7 7 0.000001056 -0.000000576 0.000000317 8 7 -0.000000274 0.000000118 -0.000000336 9 7 -0.000000501 -0.000002012 -0.000001246 10 6 0.000000866 -0.000000810 0.000000178 11 6 0.000001006 -0.000000025 0.000000659 12 6 0.000000388 0.000000061 0.000000347 13 6 -0.000000035 0.000000644 0.000000019 14 6 -0.000000375 0.000000255 0.000000175 15 6 -0.000000503 0.000000900 0.000000045 16 6 -0.000000253 0.000000661 0.000000240 17 6 -0.000000118 0.000000439 0.000000104 18 6 -0.000000004 -0.000000080 -0.000000126 19 6 -0.000000250 -0.000001764 -0.000000817 20 6 -0.000000114 -0.000000545 -0.000000326 21 6 -0.000000066 -0.000000586 -0.000000325 22 6 0.000000008 -0.000001131 -0.000000545 23 6 -0.000000380 -0.000001280 -0.000000791 24 6 -0.000000469 -0.000001098 -0.000000729 25 6 -0.000000420 -0.000000743 -0.000000569 26 6 -0.000000001 0.000000454 0.000000423 27 6 -0.000000205 0.000000346 0.000000016 28 6 -0.000000273 0.000000533 0.000000125 29 6 -0.000000116 0.000000891 0.000000367 30 6 0.000000093 0.000001095 0.000000511 31 6 0.000000122 0.000001034 0.000000448 32 1 0.000001006 -0.000001133 0.000000073 33 1 0.000000915 0.000000140 0.000000590 34 1 -0.000000220 -0.000000489 0.000000338 35 1 -0.000000066 0.000000858 0.000000422 36 1 -0.000000007 0.000000214 0.000000171 37 1 0.000000098 -0.000000473 -0.000000121 38 1 0.000000022 -0.000001192 -0.000000512 39 1 -0.000000629 -0.000001318 -0.000000942 40 1 -0.000000530 -0.000000580 -0.000000598 41 1 -0.000000307 0.000000002 -0.000000150 42 1 -0.000000156 0.000001023 0.000000385 43 1 0.000000204 0.000001379 0.000000724 44 1 0.000000679 0.000000483 0.000000659 45 1 0.000000636 0.000000072 0.000000369 46 1 -0.000000828 0.000000549 -0.000000270 47 1 -0.000000805 0.000001038 -0.000000023 48 1 -0.000000686 0.000001027 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000080 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= -4.37D-11 DEPred=-3.21D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.93D-05 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00192 0.00275 0.00307 0.00392 0.00624 Eigenvalues --- 0.00799 0.00948 0.01212 0.01371 0.01618 Eigenvalues --- 0.01794 0.01889 0.02043 0.02067 0.02079 Eigenvalues --- 0.02128 0.02137 0.02173 0.02174 0.02179 Eigenvalues --- 0.02186 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02258 0.02286 0.02414 Eigenvalues --- 0.02484 0.02497 0.03108 0.04539 0.04621 Eigenvalues --- 0.04904 0.05078 0.05426 0.05534 0.05608 Eigenvalues --- 0.05688 0.05921 0.06419 0.06595 0.07007 Eigenvalues --- 0.07397 0.08459 0.08537 0.09740 0.12672 Eigenvalues --- 0.14973 0.15514 0.15754 0.15871 0.15954 Eigenvalues --- 0.15998 0.16000 0.16002 0.16007 0.16010 Eigenvalues --- 0.16014 0.16042 0.16151 0.16831 0.18279 Eigenvalues --- 0.18887 0.19364 0.20646 0.22003 0.22055 Eigenvalues --- 0.22544 0.22903 0.23312 0.23387 0.23918 Eigenvalues --- 0.24128 0.24411 0.24662 0.24954 0.25003 Eigenvalues --- 0.25050 0.25239 0.25768 0.25871 0.27015 Eigenvalues --- 0.27811 0.28811 0.29365 0.29505 0.30798 Eigenvalues --- 0.31772 0.33365 0.34263 0.34465 0.34553 Eigenvalues --- 0.34562 0.34696 0.34760 0.34811 0.35326 Eigenvalues --- 0.35415 0.35451 0.35473 0.35489 0.35494 Eigenvalues --- 0.35671 0.35861 0.35961 0.36297 0.36395 Eigenvalues --- 0.39881 0.40032 0.40984 0.41665 0.42322 Eigenvalues --- 0.42897 0.43948 0.45363 0.45842 0.46598 Eigenvalues --- 0.46723 0.46803 0.47165 0.47534 0.47630 Eigenvalues --- 0.47897 0.48006 0.49883 0.51378 0.52133 Eigenvalues --- 0.52484 0.54076 0.54625 0.56968 0.59243 Eigenvalues --- 0.62830 0.67649 1.26001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.73812381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91699523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 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-0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.307802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979433 6.699201 2 9 0 -1.993395 10.817143 2.790046 3 9 0 2.391251 9.345351 -0.041546 4 8 0 1.083783 8.428265 4.480473 5 7 0 1.110926 11.214483 5.090742 6 7 0 2.125447 10.941162 5.939210 7 7 0 2.681433 12.650964 4.565643 8 7 0 -0.489313 7.380111 6.492302 9 7 0 3.766269 4.199841 11.972372 10 6 0 3.039745 11.827366 5.584448 11 6 0 1.459931 12.231516 4.281592 12 6 0 -0.109702 10.439034 5.114136 13 6 0 -0.053203 9.196321 4.182531 14 6 0 -1.352520 8.344490 4.379653 15 6 0 -1.369712 7.119361 3.455903 16 6 0 -1.475290 7.895660 5.810220 17 6 0 -2.183649 7.277645 8.054274 18 6 0 -0.864023 7.030412 7.772159 19 6 0 2.981165 4.681891 11.262232 20 6 0 0.123648 6.433701 8.681933 21 6 0 -0.110579 6.362919 10.063666 22 6 0 0.820025 5.787076 10.912866 23 6 0 2.016339 5.273746 10.389952 24 6 0 2.265936 5.345744 9.012317 25 6 0 1.325515 5.920993 8.171964 26 6 0 0.071780 9.645977 2.730698 27 6 0 1.188309 9.284855 1.974577 28 6 0 1.302954 9.709531 0.659562 29 6 0 0.339076 10.493220 0.044144 30 6 0 -0.779461 10.860591 0.785693 31 6 0 -0.891983 10.436125 2.099962 32 1 0 3.997242 11.884333 6.085002 33 1 0 0.802069 12.631996 3.522967 34 1 0 0.898581 7.980670 5.330048 35 1 0 -2.210884 8.979401 4.143964 36 1 0 -2.733847 7.069991 8.960843 37 1 0 -1.020680 6.776300 10.485660 38 1 0 0.630837 5.739796 11.979833 39 1 0 3.190908 4.948744 8.607887 40 1 0 1.514029 5.969864 7.105406 41 1 0 1.960965 8.672108 2.421672 42 1 0 0.462185 10.806221 -0.986531 43 1 0 -1.566005 11.471830 0.357070 44 1 0 -0.941682 11.087884 4.836118 45 1 0 -0.251786 10.115166 6.146516 46 1 0 -0.489988 6.497028 3.635539 47 1 0 -2.265070 6.519406 3.637536 48 1 0 -1.371451 7.427345 2.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927378 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639047 4.246564 4.795745 0.000000 5 N 5.446998 3.884313 5.610104 2.852398 0.000000 6 N 5.938601 5.186277 6.195700 3.086685 1.350502 7 N 7.633016 5.326318 5.677805 4.515632 2.192191 8 N 2.556053 5.270878 7.406145 2.760565 4.384922 9 N 9.349231 12.699509 13.141582 9.011318 10.179041 10 C 7.218866 5.844804 6.183263 4.074117 2.083198 11 C 6.596160 4.018784 5.280798 3.826977 1.345691 12 C 4.088711 3.015404 5.833692 2.422629 1.446305 13 C 4.036808 2.886247 4.882663 1.404072 2.500604 14 C 2.848722 3.008584 5.879162 2.439828 3.848516 15 C 3.715534 3.808666 5.597501 2.963547 5.059277 16 C 1.737234 4.233786 7.162046 2.932703 4.268576 17 C 1.714640 6.346364 9.526144 4.977158 5.927515 18 C 2.543228 6.358951 8.775519 4.072240 5.347604 19 C 8.188873 11.582983 12.242191 7.976692 9.179315 20 C 3.982869 7.642694 9.472001 4.748938 6.060301 21 C 4.699279 8.734453 10.829098 6.071590 7.054057 22 C 6.073834 9.959774 11.624509 6.958529 7.964828 23 C 6.764682 10.225742 11.204226 6.763327 8.012101 24 C 6.297187 9.316370 9.898737 5.606873 7.152265 25 C 4.981853 7.997030 8.962352 4.468999 6.128704 26 C 5.267955 2.374890 3.627073 2.359806 3.018251 27 C 6.424966 3.624381 2.348506 2.650319 3.666052 28 C 7.595395 4.078195 1.344831 4.035968 4.683707 29 C 7.844044 3.617364 2.352949 4.949712 5.155979 30 C 6.931763 2.343705 3.610220 4.799926 4.715109 31 C 5.611394 1.354436 4.068841 3.688088 3.682697 32 H 8.006561 6.919781 6.823505 4.796578 3.125392 33 H 6.777112 3.412548 5.102283 4.320594 2.136037 34 H 4.099459 4.781288 5.739725 0.977967 3.249601 35 H 2.845803 2.292965 6.231537 3.357354 4.114170 36 H 2.448624 7.257282 10.605984 6.040937 6.851041 37 H 4.423466 8.746260 11.360605 6.574194 7.303858 38 H 6.770122 10.822117 12.673303 7.979563 8.812618 39 H 7.122450 9.755120 9.735620 5.795048 7.480382 40 H 4.926397 7.377023 7.952506 3.622033 5.632707 41 H 6.561016 4.513738 2.589565 2.251126 3.782879 42 H 8.877506 4.504722 2.597775 5.994096 6.125421 43 H 7.374145 2.555514 4.510065 5.769499 5.444249 44 H 4.150821 2.316422 6.159259 3.361929 2.072212 45 H 3.497279 3.846020 6.772767 2.721228 2.044539 46 H 4.208518 4.651718 5.471328 2.630655 5.189886 47 H 3.463531 4.388916 6.572894 3.945771 5.962625 48 H 4.611335 3.467547 4.882060 3.365593 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452411 6.445739 0.000000 9 N 9.194387 11.289729 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975598 0.000000 11 C 2.203547 1.322380 5.676524 11.356720 2.087242 12 C 2.434907 3.603320 3.376457 10.049184 3.473856 13 C 3.298015 4.422620 2.970497 10.011733 4.295823 14 C 4.612069 5.903651 2.477588 10.051344 5.733581 15 C 5.743615 6.945642 3.172194 10.364948 6.792593 16 C 4.717735 6.437409 1.305059 8.894107 5.991228 17 C 6.038473 8.044385 2.306736 7.760534 7.354172 18 C 5.252675 7.378524 1.378669 6.862473 6.560202 19 C 8.261070 10.413465 6.486665 1.163211 9.126799 20 C 5.643308 7.882923 2.462904 5.393126 6.869473 21 C 6.555247 8.806992 3.732661 4.832391 7.736157 22 C 7.280520 9.532315 4.877859 3.510302 8.354896 23 C 7.206983 9.422753 5.089866 2.592215 8.190859 24 C 6.385328 8.562230 4.252119 3.510843 7.372956 25 C 5.552222 7.754778 2.871217 4.833503 6.672261 26 C 4.023630 4.382609 4.427035 11.345404 4.659523 27 C 4.397715 4.502637 5.181922 11.509091 4.787833 28 C 5.483437 5.080325 6.531407 12.822023 5.635261 29 C 6.176048 5.530502 7.208081 13.915276 6.306229 30 C 5.916394 5.428743 6.690540 13.790252 6.208787 31 C 4.909152 4.873849 5.366007 12.571995 5.434674 32 H 2.101058 2.151169 6.370486 9.683279 1.081943 33 H 3.232411 2.149312 6.169839 12.299600 3.147114 34 H 3.262023 5.057127 1.907290 8.163257 4.409805 35 H 5.086765 6.131310 3.322083 10.947810 6.144510 36 H 6.908615 8.932542 3.350791 7.717420 8.207741 37 H 6.922023 9.124907 4.073554 5.635897 8.125405 38 H 8.110313 10.341150 5.835954 3.493201 9.152174 39 H 6.645759 8.713409 4.891960 3.494518 7.515283 40 H 5.142727 7.242260 2.525484 5.647382 6.241110 41 H 4.189120 4.576787 4.923733 10.699353 4.595929 42 H 7.123941 6.257378 8.281095 14.916246 7.131922 43 H 6.713324 6.094521 7.452685 14.704769 6.976018 44 H 3.262763 3.955167 4.085972 10.978892 4.118081 45 H 2.525170 4.187268 2.767041 9.223688 3.752563 46 H 5.647807 6.985266 2.990139 9.638235 6.683544 47 H 6.642760 7.932546 3.470420 10.546418 7.752804 48 H 6.086719 6.954828 4.179232 11.326944 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798798 2.543851 1.566109 0.000000 15 C 5.901082 3.918876 2.564166 1.534455 0.000000 16 C 5.454527 2.969531 2.522582 1.504341 2.481249 17 C 7.214544 4.789578 4.817729 3.915581 4.672533 18 C 6.681040 4.387800 4.270131 3.670767 4.346688 19 C 10.394244 8.972025 8.928025 8.919941 9.263377 20 C 7.400223 5.369015 5.282799 4.933539 5.478289 21 C 8.386853 6.411909 6.528339 6.146304 6.769059 22 C 9.268984 7.492021 7.594924 7.344603 7.885190 23 C 9.275355 7.683391 7.629002 7.543367 7.934272 24 C 8.393047 6.839669 6.597892 6.599037 6.872946 25 C 7.414564 5.641175 5.342678 5.237063 5.562514 26 C 3.319224 2.518462 1.525002 2.538021 2.997934 27 C 3.752187 3.588007 2.534611 3.622774 3.664309 28 C 4.416350 4.729798 3.809705 4.770110 4.655281 29 C 4.715289 5.090104 4.354547 5.125932 5.093425 30 C 4.372142 4.400194 3.851721 4.424444 4.634136 31 C 3.676199 3.114036 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220241 6.637670 7.643384 33 H 1.081055 2.858710 3.601441 4.874307 5.925392 34 H 4.414076 2.665860 1.923668 2.470440 3.065848 35 H 4.906126 2.736189 2.168900 1.093366 2.154239 36 H 8.131697 5.747499 5.877022 4.951738 5.671655 37 H 8.625733 6.564966 6.820700 6.312896 7.046772 38 H 10.104094 8.352786 8.556482 8.275317 8.863565 39 H 8.645916 7.296822 6.939016 7.074730 7.214830 40 H 6.869143 5.155108 4.627034 4.613641 4.791261 41 H 4.047187 3.828714 2.726224 3.862668 3.817599 42 H 5.547980 6.138405 5.438438 6.176504 6.056732 43 H 5.013511 5.081059 4.701135 5.099706 5.346521 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299524 1.091278 2.177372 2.732895 4.178996 46 H 6.091298 4.227325 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515003 2.171271 1.092979 48 H 5.882940 4.241242 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865293 6.247913 5.756147 10.290468 6.763032 27 C 4.872040 7.236140 6.550308 10.519608 7.365542 28 C 6.126829 8.529492 7.903322 11.853698 8.745299 29 C 6.579276 8.992567 8.553403 12.907272 9.546597 30 C 5.875445 8.224446 7.967943 12.730927 9.097449 31 C 4.534338 6.862815 6.616153 11.491722 7.770023 32 H 6.777435 7.956320 7.073822 8.928118 7.173435 33 H 5.731558 7.623407 7.225596 11.307026 8.092839 34 H 2.423438 4.173223 3.158111 7.099992 3.772103 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888043 7.130817 6.269244 9.752852 6.897613 42 H 7.643362 10.059197 9.629652 13.924254 10.616625 43 H 6.521814 8.787470 8.671939 13.627273 9.876286 44 H 3.379926 5.139740 5.008936 9.885363 6.130795 45 H 2.556611 3.927233 3.540233 8.132834 4.485808 46 H 2.766989 4.796152 4.187603 8.573801 5.083960 47 H 2.690424 4.482090 4.395357 9.435859 5.582049 48 H 3.436361 5.706846 5.403199 10.241532 6.526187 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036426 9.077381 9.031162 7.922440 6.712282 27 C 8.698172 9.605368 9.359123 8.136809 7.052801 28 C 10.081422 10.988589 10.717537 9.473040 8.413662 29 C 10.846770 11.853616 11.708624 10.518432 9.377621 30 C 10.332340 11.439341 11.457361 10.361724 9.131678 31 C 8.978987 10.109990 10.189821 9.146862 7.884981 32 H 7.949213 8.401162 8.133661 7.370193 6.859662 33 H 9.105767 10.072926 10.137740 9.239336 8.180753 34 H 5.103201 5.998822 5.846319 4.729862 3.535679 35 H 6.804421 8.074366 8.403194 7.546274 6.171285 36 H 2.932185 4.252795 5.275710 5.288999 4.291963 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247649 9.040217 8.662876 7.388795 6.406113 42 H 11.923835 12.919578 12.745511 11.534612 10.415796 43 H 11.065137 12.224336 12.325103 11.275017 10.012255 44 H 7.095301 8.254031 8.567331 7.791124 6.554755 45 H 5.426174 6.526808 6.825722 6.107300 4.917459 46 H 6.440711 7.428300 7.307543 6.150635 4.920062 47 H 6.779489 7.936280 8.091802 7.127115 5.814760 48 H 7.831962 8.935000 8.935020 7.822225 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627685 5.616314 6.436175 7.197870 7.207470 33 H 3.174480 3.708106 4.121987 4.109858 3.623781 34 H 3.195852 3.611652 4.996591 5.879349 5.635684 35 H 2.766261 4.044015 5.002119 5.059888 4.106802 36 H 7.302188 8.312451 9.600739 10.033388 9.220702 37 H 8.340740 9.143906 10.514528 11.166454 10.527534 38 H 10.055709 10.629363 12.014951 12.850713 12.390329 39 H 8.144587 8.173926 9.455439 10.593010 10.578302 40 H 5.893382 6.117244 7.455103 8.467744 8.313728 41 H 2.147774 1.082751 2.148082 3.405820 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164582 43 H 3.413238 3.871102 3.380551 2.164471 1.084427 44 H 2.745723 3.997023 4.937799 4.995696 4.060040 45 H 3.463040 4.490921 5.717379 6.142556 5.438063 46 H 3.324184 3.653417 4.731940 5.436453 5.219779 47 H 4.007327 4.726412 5.637022 5.956949 5.402400 48 H 2.666402 3.192200 3.926336 4.232135 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471660 0.000000 33 H 3.117147 4.163190 0.000000 34 H 4.434957 5.040858 4.990961 0.000000 35 H 2.835399 7.123699 4.775455 3.474627 0.000000 36 H 7.860980 8.761045 8.544535 5.215988 5.207846 37 H 9.150455 8.404603 9.278506 5.631554 6.818163 38 H 11.044743 9.156257 10.911018 7.022309 8.942665 39 H 9.441104 7.424118 9.518158 5.019120 8.084069 40 H 7.126771 6.495269 7.597681 2.752092 5.630491 41 H 3.369654 5.280606 4.270434 3.172601 4.523830 42 H 3.390749 7.979068 4.876940 6.933495 6.066674 43 H 2.136507 7.995567 4.120275 6.556897 4.579152 44 H 2.813150 5.156260 2.673820 3.644903 2.556491 45 H 4.109437 4.603041 3.785242 2.558523 3.022953 46 H 4.246891 7.426854 6.270559 2.645879 3.063030 47 H 4.426081 8.601691 6.839899 3.874090 2.512166 48 H 3.062226 7.887433 5.749508 3.741721 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312198 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764176 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804101 10.085937 7.324305 5.425794 42 H 11.096138 12.249502 13.922057 11.567576 9.485577 43 H 9.734729 11.177375 13.144236 11.543607 9.235707 44 H 6.030644 7.107272 9.061320 8.306238 6.113453 45 H 4.832613 5.528778 7.345098 6.678503 4.606636 46 H 5.807069 6.876320 8.453217 6.377336 4.041530 47 H 5.372196 6.965005 8.864986 7.545798 5.158460 48 H 6.702990 8.111936 9.924034 8.087232 5.702677 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482285 5.996117 4.538620 0.000000 45 H 4.566525 7.201922 6.089779 1.771802 0.000000 46 H 3.494512 6.390564 6.054323 4.766694 4.410518 47 H 4.896103 6.869985 5.981359 4.904991 4.824705 48 H 3.557334 5.128206 4.538721 4.413888 4.739013 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722068 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1667940606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000026 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2822 2744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 758. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000044 0.000000732 0.000000408 2 9 0.000000474 0.000001037 0.000000671 3 9 -0.000000427 0.000000362 -0.000000165 4 8 -0.000000037 -0.000000028 -0.000000223 5 7 0.000000707 -0.000000087 0.000000302 6 7 0.000000846 -0.000000580 0.000000237 7 7 0.000001026 -0.000000469 0.000000299 8 7 -0.000000171 0.000000022 0.000000007 9 7 -0.000000452 -0.000002065 -0.000001181 10 6 0.000000834 -0.000000906 0.000000291 11 6 0.000000910 -0.000000154 0.000000573 12 6 0.000000546 0.000000022 0.000000293 13 6 0.000000239 0.000000597 0.000000108 14 6 -0.000000140 0.000000443 0.000000207 15 6 -0.000000619 0.000000826 -0.000000015 16 6 -0.000000392 0.000000488 0.000000044 17 6 0.000000043 0.000000355 -0.000000030 18 6 -0.000000149 -0.000000198 0.000000101 19 6 -0.000000256 -0.000001729 -0.000000880 20 6 -0.000000201 -0.000000413 -0.000000297 21 6 -0.000000071 -0.000000625 -0.000000479 22 6 -0.000000002 -0.000001053 -0.000000554 23 6 -0.000000416 -0.000001264 -0.000000760 24 6 -0.000000533 -0.000001133 -0.000000835 25 6 -0.000000385 -0.000000736 -0.000000500 26 6 -0.000000058 0.000000529 0.000000116 27 6 -0.000000120 0.000000328 -0.000000065 28 6 -0.000000297 0.000000464 0.000000197 29 6 -0.000000087 0.000000957 0.000000253 30 6 0.000000077 0.000001102 0.000000525 31 6 -0.000000137 0.000000964 0.000000551 32 1 0.000001034 -0.000001114 0.000000101 33 1 0.000000930 0.000000206 0.000000617 34 1 -0.000000317 -0.000000233 0.000000123 35 1 -0.000000015 0.000001010 0.000000349 36 1 0.000000067 0.000000262 0.000000135 37 1 0.000000144 -0.000000441 -0.000000121 38 1 0.000000037 -0.000001175 -0.000000488 39 1 -0.000000618 -0.000001351 -0.000000929 40 1 -0.000000532 -0.000000637 -0.000000578 41 1 -0.000000402 0.000000100 -0.000000193 42 1 -0.000000145 0.000001041 0.000000351 43 1 0.000000184 0.000001397 0.000000724 44 1 0.000000602 0.000000483 0.000000567 45 1 0.000000542 0.000000075 0.000000378 46 1 -0.000000802 0.000000563 -0.000000243 47 1 -0.000000813 0.000001015 -0.000000026 48 1 -0.000000691 0.000001010 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000612 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 0.000000061 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= -5.14D-11 DEPred=-1.31D-11 R= 3.93D+00 Trust test= 3.93D+00 RLast= 7.69D-05 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00271 0.00305 0.00392 0.00586 Eigenvalues --- 0.00803 0.00950 0.01239 0.01348 0.01620 Eigenvalues --- 0.01794 0.01892 0.02045 0.02067 0.02079 Eigenvalues --- 0.02128 0.02138 0.02174 0.02175 0.02181 Eigenvalues --- 0.02186 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02288 0.02420 Eigenvalues --- 0.02485 0.02498 0.03097 0.04563 0.04609 Eigenvalues --- 0.04902 0.05067 0.05398 0.05535 0.05602 Eigenvalues --- 0.05653 0.05935 0.06502 0.06598 0.06998 Eigenvalues --- 0.07408 0.08495 0.08545 0.09741 0.12659 Eigenvalues --- 0.14892 0.15535 0.15769 0.15898 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16008 0.16010 Eigenvalues --- 0.16014 0.16044 0.16135 0.16828 0.18321 Eigenvalues --- 0.18986 0.19447 0.20693 0.22024 0.22125 Eigenvalues --- 0.22636 0.22904 0.23309 0.23403 0.23926 Eigenvalues --- 0.24167 0.24382 0.24670 0.24946 0.24999 Eigenvalues --- 0.25055 0.25305 0.25768 0.25873 0.26946 Eigenvalues --- 0.27834 0.28871 0.29345 0.29441 0.30809 Eigenvalues --- 0.31812 0.33357 0.34292 0.34463 0.34554 Eigenvalues --- 0.34573 0.34700 0.34775 0.34809 0.35327 Eigenvalues --- 0.35415 0.35452 0.35472 0.35489 0.35492 Eigenvalues --- 0.35670 0.35859 0.35963 0.36336 0.36424 Eigenvalues --- 0.39917 0.39970 0.40977 0.41668 0.42324 Eigenvalues --- 0.42892 0.43958 0.45360 0.45865 0.46582 Eigenvalues --- 0.46748 0.46815 0.47223 0.47486 0.47634 Eigenvalues --- 0.47912 0.48016 0.49510 0.51389 0.52132 Eigenvalues --- 0.52644 0.54016 0.54709 0.56978 0.59243 Eigenvalues --- 0.62683 0.67744 1.26040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.11119413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89601790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 -0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.814492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979439 6.699200 2 9 0 -1.993396 10.817135 2.790047 3 9 0 2.391255 9.345368 -0.041548 4 8 0 1.083788 8.428264 4.480472 5 7 0 1.110919 11.214482 5.090746 6 7 0 2.125442 10.941160 5.939212 7 7 0 2.681419 12.650976 4.565658 8 7 0 -0.489311 7.380102 6.492298 9 7 0 3.766262 4.199834 11.972375 10 6 0 3.039735 11.827372 5.584456 11 6 0 1.459920 12.231523 4.281604 12 6 0 -0.109705 10.439029 5.114135 13 6 0 -0.053200 9.196318 4.182528 14 6 0 -1.352515 8.344483 4.379647 15 6 0 -1.369702 7.119353 3.455898 16 6 0 -1.475287 7.895654 5.810215 17 6 0 -2.183644 7.277653 8.054274 18 6 0 -0.864020 7.030412 7.772156 19 6 0 2.981160 4.681886 11.262233 20 6 0 0.123650 6.433700 8.681932 21 6 0 -0.110562 6.362953 10.063669 22 6 0 0.820040 5.787110 10.912870 23 6 0 2.016337 5.273742 10.389953 24 6 0 2.265919 5.345706 9.012313 25 6 0 1.325499 5.920956 8.171959 26 6 0 0.071783 9.645976 2.730696 27 6 0 1.188313 9.284861 1.974574 28 6 0 1.302956 9.709542 0.659561 29 6 0 0.339076 10.493229 0.044144 30 6 0 -0.779464 10.860592 0.785694 31 6 0 -0.891984 10.436123 2.099961 32 1 0 3.997232 11.884341 6.085011 33 1 0 0.802055 12.632006 3.522982 34 1 0 0.898583 7.980667 5.330046 35 1 0 -2.210880 8.979392 4.143956 36 1 0 -2.733840 7.070006 8.960845 37 1 0 -1.020649 6.776364 10.485664 38 1 0 0.630865 5.739858 11.979840 39 1 0 3.190877 4.948676 8.607881 40 1 0 1.514001 5.969801 7.105398 41 1 0 1.960971 8.672116 2.421668 42 1 0 0.462183 10.806233 -0.986530 43 1 0 -1.566010 11.471830 0.357072 44 1 0 -0.941687 11.087876 4.836115 45 1 0 -0.251791 10.115158 6.146515 46 1 0 -0.489977 6.497023 3.635536 47 1 0 -2.265059 6.519396 3.637529 48 1 0 -1.371439 7.427337 2.407499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639045 4.246564 4.795750 0.000000 5 N 5.446984 3.884311 5.610106 2.852400 0.000000 6 N 5.938588 5.186275 6.195700 3.086683 1.350502 7 N 7.633000 5.326318 5.677815 4.515637 2.192191 8 N 2.556054 5.270875 7.406152 2.760566 4.384924 9 N 9.349230 12.699507 13.141595 9.011321 10.179045 10 C 7.218851 5.844802 6.183267 4.074119 2.083198 11 C 6.596144 4.018784 5.280806 3.826984 1.345691 12 C 4.088697 3.015400 5.833692 2.422628 1.446305 13 C 4.036803 2.886246 4.882664 1.404072 2.500604 14 C 2.848723 3.008582 5.879164 2.439827 3.848515 15 C 3.715542 3.808667 5.597506 2.963547 5.059278 16 C 1.737234 4.233781 7.162049 2.932703 4.268573 17 C 1.714640 6.346354 9.526148 4.977155 5.927501 18 C 2.543228 6.358945 8.775524 4.072239 5.347597 19 C 8.188872 11.582980 12.242203 7.976695 9.179318 20 C 3.982868 7.642689 9.472009 4.748938 6.060296 21 C 4.699279 8.734436 10.829096 6.071579 7.054028 22 C 6.073834 9.959760 11.624509 6.958520 7.964804 23 C 6.764682 10.225738 11.204237 6.763329 8.012101 24 C 6.297185 9.316378 9.898758 5.606887 7.152290 25 C 4.981852 7.997037 8.962373 4.469014 6.128730 26 C 5.267952 2.374889 3.627073 2.359808 3.018253 27 C 6.424966 3.624380 2.348506 2.650323 3.666055 28 C 7.595394 4.078195 1.344831 4.035972 4.683709 29 C 7.844040 3.617364 2.352949 4.949715 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611386 1.354436 4.068841 3.688089 3.682697 32 H 8.006547 6.919779 6.823509 4.796579 3.125392 33 H 6.777096 3.412550 5.102295 4.320603 2.136037 34 H 4.099456 4.781285 5.739731 0.977967 3.249602 35 H 2.845803 2.292960 6.231535 3.357353 4.114169 36 H 2.448625 7.257271 10.605987 6.040934 6.851024 37 H 4.423466 8.746233 11.360593 6.574174 7.303808 38 H 6.770123 10.822097 12.673298 7.979548 8.812581 39 H 7.122449 9.755136 9.735652 5.795072 7.480427 40 H 4.926395 7.377041 7.952539 3.622066 5.632760 41 H 6.561019 4.513738 2.589565 2.251131 3.782881 42 H 8.877503 4.504722 2.597775 5.994100 6.125423 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150805 2.316417 6.159256 3.361929 2.072211 45 H 3.497262 3.846015 6.772769 2.721228 2.044539 46 H 4.208526 4.651719 5.471336 2.630654 5.189887 47 H 3.463544 4.388916 6.572899 3.945770 5.962626 48 H 4.611341 3.467550 4.882063 3.365592 5.263496 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445742 0.000000 9 N 9.194391 11.289737 7.632513 0.000000 10 C 1.321800 1.358184 5.749483 9.975605 0.000000 11 C 2.203547 1.322380 5.676527 11.356725 2.087242 12 C 2.434907 3.603320 3.376458 10.049186 3.473856 13 C 3.298014 4.422623 2.970499 10.011736 4.295823 14 C 4.612067 5.903653 2.477588 10.051344 5.733581 15 C 5.743613 6.945646 3.172192 10.364946 6.792594 16 C 4.717732 6.437407 1.305059 8.894107 5.991226 17 C 6.038459 8.044369 2.306736 7.760533 7.354157 18 C 5.252668 7.378517 1.378669 6.862472 6.560195 19 C 8.261073 10.413471 6.486666 1.163211 9.126804 20 C 5.643304 7.882919 2.462904 5.393125 6.869469 21 C 6.555215 8.806959 3.732658 4.832392 7.736122 22 C 7.280493 9.532287 4.877856 3.510302 8.354867 23 C 7.206984 9.422756 5.089866 2.592215 8.190861 24 C 6.385358 8.562264 4.252121 3.510843 7.372991 25 C 5.552253 7.754811 2.871220 4.833503 6.672295 26 C 4.023629 4.382615 4.427038 11.345408 4.659525 27 C 4.397714 4.502645 5.181927 11.509099 4.787836 28 C 5.483437 5.080334 6.531411 12.822033 5.635264 29 C 6.176048 5.530509 7.208084 13.915284 6.306232 30 C 5.916394 5.428749 6.690540 13.790256 6.208789 31 C 4.909151 4.873853 5.366007 12.571997 5.434675 32 H 2.101058 2.151169 6.370488 9.683288 1.081943 33 H 3.232411 2.149312 6.169843 12.299606 3.147114 34 H 3.262021 5.057132 1.907290 8.163260 4.409807 35 H 5.086764 6.131309 3.322083 10.947810 6.144509 36 H 6.908598 8.932521 3.350790 7.717417 8.207722 37 H 6.921968 9.124848 4.073548 5.635898 8.125345 38 H 8.110271 10.341104 5.835950 3.493201 9.152127 39 H 6.645811 8.713469 4.891963 3.494518 7.515344 40 H 5.142787 7.242323 2.525490 5.647382 6.241175 41 H 4.189120 4.576796 4.923740 10.699364 4.595933 42 H 7.123941 6.257385 8.281097 14.916255 7.131925 43 H 6.713323 6.094525 7.452685 14.704772 6.976019 44 H 3.262764 3.955165 4.085972 10.978894 4.118081 45 H 2.525172 4.187267 2.767041 9.223691 3.752563 46 H 5.647804 6.985272 2.990137 9.638233 6.683545 47 H 6.642759 7.932550 3.470418 10.546415 7.752804 48 H 6.086717 6.954834 4.179230 11.326942 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523859 0.000000 13 C 3.392907 1.554160 0.000000 14 C 4.798800 2.543850 1.566109 0.000000 15 C 5.901087 3.918876 2.564167 1.534455 0.000000 16 C 5.454525 2.969528 2.522582 1.504341 2.481250 17 C 7.214528 4.789565 4.817725 3.915582 4.672539 18 C 6.681034 4.387795 4.270130 3.670767 4.346690 19 C 10.394248 8.972027 8.928027 8.919941 9.263376 20 C 7.400220 5.369012 5.282799 4.933539 5.478289 21 C 8.386823 6.411886 6.528328 6.146301 6.769063 22 C 9.268959 7.492003 7.594915 7.344600 7.885194 23 C 9.275356 7.683391 7.629004 7.543367 7.934271 24 C 8.393076 6.839687 6.597904 6.599039 6.872941 25 C 7.414592 5.641195 5.342692 5.237067 5.562508 26 C 3.319230 2.518462 1.525002 2.538021 2.997936 27 C 3.752195 3.588007 2.534612 3.622775 3.664313 28 C 4.416359 4.729798 3.809706 4.770111 4.655285 29 C 4.715297 5.090103 4.354547 5.125932 5.093429 30 C 4.372148 4.400192 3.851721 4.424443 4.634138 31 C 3.676204 3.114034 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220241 6.637670 7.643385 33 H 1.081055 2.858710 3.601446 4.874311 5.925400 34 H 4.414080 2.665859 1.923667 2.470438 3.065846 35 H 4.906126 2.736187 2.168900 1.093366 2.154239 36 H 8.131677 5.747484 5.877018 4.951739 5.671662 37 H 8.625679 6.564926 6.820678 6.312889 7.046779 38 H 10.104053 8.352758 8.556467 8.275313 8.863570 39 H 8.645967 7.296854 6.939037 7.074735 7.214821 40 H 6.869199 5.155148 4.627061 4.613648 4.791249 41 H 4.047195 3.828715 2.726225 3.862670 3.817602 42 H 5.547987 6.138404 5.438438 6.176504 6.056736 43 H 5.013515 5.081057 4.701134 5.099705 5.346523 44 H 2.717191 1.091096 2.189652 2.811289 4.223431 45 H 3.299522 1.091279 2.177372 2.732893 4.178994 46 H 6.091305 4.227324 2.788578 2.170434 1.092466 47 H 6.849722 4.710566 3.515004 2.171271 1.092979 48 H 5.882947 4.241242 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161931 3.764115 2.486911 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290472 6.763033 27 C 4.872043 7.236141 6.550312 10.519616 7.365547 28 C 6.126831 8.529493 7.903325 11.853707 8.745304 29 C 6.579276 8.992565 8.553404 12.907279 9.546599 30 C 5.875444 8.224441 7.967942 12.730930 9.097448 31 C 4.534336 6.862809 6.616151 11.491724 7.770021 32 H 6.777433 7.956306 7.073815 8.928124 7.173432 33 H 5.731557 7.623391 7.225590 11.307030 8.092836 34 H 2.423436 4.173220 3.158110 7.099995 3.772103 35 H 2.119435 4.264650 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607627 2.940736 37 H 4.829009 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187463 5.883544 4.634031 2.675957 3.408616 40 H 3.784475 4.035273 2.687833 4.592446 2.152612 41 H 4.888048 7.130822 6.269250 9.752863 6.897620 42 H 7.643363 10.059195 9.629653 13.924262 10.616628 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379923 5.139727 5.008931 9.885365 6.130791 45 H 2.556606 3.927217 3.540226 8.132835 4.485803 46 H 2.766990 4.796159 4.187606 8.573799 5.083961 47 H 2.690425 4.482100 4.395360 9.435856 5.582049 48 H 3.436361 5.706851 5.403200 10.241531 6.526187 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077374 9.031165 7.922454 6.712296 27 C 8.698166 9.605365 9.359130 8.136827 7.052819 28 C 10.081416 10.988586 10.717544 9.473058 8.413680 29 C 10.846761 11.853610 11.708629 10.518449 9.377637 30 C 10.332329 11.439333 11.457364 10.361737 9.131691 31 C 8.978974 10.109980 10.189821 9.146874 7.884993 32 H 7.949177 8.401131 8.133664 7.370231 6.859699 33 H 9.105739 10.072903 10.137742 9.239363 8.180780 34 H 5.103191 5.998815 5.846321 4.729875 3.535694 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932189 4.252797 5.275707 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247646 9.040216 8.662885 7.388816 6.406134 42 H 11.923828 12.919573 12.745517 11.534629 10.415813 43 H 11.065124 12.224326 12.325104 11.275028 10.012266 44 H 7.095279 8.254014 8.567331 7.791141 6.554772 45 H 5.426149 6.526788 6.825722 6.107319 4.917479 46 H 6.440716 7.428304 7.307542 6.150628 4.920055 47 H 6.779499 7.936288 8.091800 7.127104 5.814748 48 H 7.831965 8.935002 8.935019 7.822220 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627687 5.616317 6.436178 7.197873 7.207472 33 H 3.174490 3.708118 4.121999 4.109870 3.623790 34 H 3.195853 3.611657 4.996595 5.879352 5.635685 35 H 2.766259 4.044013 5.002117 5.059884 4.106798 36 H 7.302185 8.312452 9.600739 10.033385 9.220696 37 H 8.340720 9.143890 10.514513 11.166435 10.527512 38 H 10.055695 10.629354 12.014942 12.850701 12.390313 39 H 8.144610 8.173954 9.455468 10.593036 10.578325 40 H 5.893410 6.117275 7.455134 8.467772 8.313753 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997022 4.937797 4.995693 4.060036 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324187 3.653423 4.731946 5.436459 5.219784 47 H 4.007328 4.726415 5.637026 5.956952 5.402401 48 H 2.666403 3.192202 3.926338 4.232139 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471661 0.000000 33 H 3.117156 4.163190 0.000000 34 H 4.434957 5.040860 4.990967 0.000000 35 H 2.835395 7.123698 4.775455 3.474625 0.000000 36 H 7.860973 8.761026 8.544516 5.215985 5.207846 37 H 9.150431 8.404541 9.278455 5.631535 6.818155 38 H 11.044726 9.156207 10.910979 7.022297 8.942661 39 H 9.441125 7.424185 9.518205 5.019141 8.084075 40 H 7.126794 6.495338 7.597733 2.752126 5.630499 41 H 3.369654 5.280609 4.270445 3.172607 4.523830 42 H 3.390749 7.979071 4.876951 6.933499 6.066671 43 H 2.136507 7.995568 4.120282 6.556898 4.579147 44 H 2.813146 5.156260 2.673816 3.644901 2.556490 45 H 4.109435 4.603042 3.785240 2.558522 3.022951 46 H 4.246894 7.426855 6.270569 2.645877 3.063030 47 H 4.426081 8.601691 6.839906 3.874088 2.512167 48 H 3.062229 7.887434 5.749518 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472258 0.000000 41 H 8.207853 8.804088 10.085930 7.324336 5.425829 42 H 11.096135 12.249484 13.922046 11.567604 9.485604 43 H 9.734721 11.177351 13.144219 11.543628 9.235729 44 H 6.030629 7.107233 9.061292 8.306267 6.113488 45 H 4.832595 5.528734 7.345068 6.678535 4.606676 46 H 5.807077 6.876329 8.453224 6.377325 4.041514 47 H 5.372208 6.965023 8.864999 7.545780 5.158437 48 H 6.702997 8.111940 9.924038 8.087226 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482285 5.996113 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494518 6.390571 6.054327 4.766693 4.410516 47 H 4.896106 6.869988 5.981360 4.904990 4.824703 48 H 3.557335 5.128210 4.538725 4.413888 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1666694593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000016 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2058. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2058. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2129 321. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 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 0.000000053 0.000000678 0.000000368 2 9 0.000000286 0.000001100 0.000000618 3 9 -0.000000462 0.000000334 -0.000000125 4 8 -0.000000060 0.000000078 -0.000000391 5 7 0.000000696 -0.000000209 0.000000274 6 7 0.000000712 -0.000000508 0.000000243 7 7 0.000001117 -0.000000535 0.000000340 8 7 -0.000000158 0.000000027 -0.000000220 9 7 -0.000000489 -0.000002011 -0.000001231 10 6 0.000000942 -0.000000805 0.000000234 11 6 0.000000875 -0.000000121 0.000000558 12 6 0.000000517 0.000000216 0.000000341 13 6 0.000000039 0.000000482 0.000000172 14 6 -0.000000318 0.000000408 0.000000154 15 6 -0.000000595 0.000000890 0.000000020 16 6 -0.000000250 0.000000585 0.000000207 17 6 -0.000000107 0.000000349 0.000000088 18 6 -0.000000052 0.000000012 -0.000000147 19 6 -0.000000116 -0.000001865 -0.000000726 20 6 -0.000000170 -0.000000510 -0.000000359 21 6 -0.000000062 -0.000000607 -0.000000325 22 6 -0.000000219 -0.000001029 -0.000000465 23 6 -0.000000391 -0.000001254 -0.000000816 24 6 -0.000000445 -0.000001084 -0.000000934 25 6 -0.000000433 -0.000000726 -0.000000586 26 6 0.000000024 0.000000483 0.000000302 27 6 -0.000000248 0.000000330 0.000000072 28 6 -0.000000273 0.000000560 0.000000047 29 6 -0.000000119 0.000000890 0.000000368 30 6 0.000000088 0.000001082 0.000000570 31 6 0.000000120 0.000000968 0.000000421 32 1 0.000001031 -0.000001140 0.000000096 33 1 0.000000923 0.000000180 0.000000609 34 1 -0.000000141 -0.000000325 0.000000052 35 1 -0.000000058 0.000000896 0.000000417 36 1 -0.000000012 0.000000236 0.000000146 37 1 0.000000122 -0.000000491 -0.000000110 38 1 0.000000018 -0.000001203 -0.000000480 39 1 -0.000000579 -0.000001327 -0.000000946 40 1 -0.000000497 -0.000000586 -0.000000567 41 1 -0.000000315 0.000000010 -0.000000137 42 1 -0.000000152 0.000001031 0.000000377 43 1 0.000000204 0.000001385 0.000000726 44 1 0.000000660 0.000000463 0.000000660 45 1 0.000000563 0.000000074 0.000000325 46 1 -0.000000801 0.000000543 -0.000000243 47 1 -0.000000781 0.000001043 -0.000000020 48 1 -0.000000686 0.000001002 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000611 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 0.000000065 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= 3.64D-11 DEPred=-9.81D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00264 0.00307 0.00391 0.00601 Eigenvalues --- 0.00796 0.00942 0.01198 0.01374 0.01619 Eigenvalues --- 0.01794 0.01891 0.02044 0.02067 0.02077 Eigenvalues --- 0.02128 0.02137 0.02173 0.02175 0.02182 Eigenvalues --- 0.02187 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02290 0.02413 Eigenvalues --- 0.02485 0.02499 0.03095 0.04554 0.04625 Eigenvalues --- 0.04870 0.05065 0.05411 0.05536 0.05599 Eigenvalues --- 0.05712 0.05930 0.06443 0.06602 0.07027 Eigenvalues --- 0.07419 0.08480 0.08531 0.09743 0.12654 Eigenvalues --- 0.14938 0.15513 0.15769 0.15894 0.15954 Eigenvalues --- 0.15998 0.16000 0.16001 0.16008 0.16009 Eigenvalues --- 0.16015 0.16046 0.16131 0.16829 0.18297 Eigenvalues --- 0.18878 0.19403 0.20702 0.21997 0.22051 Eigenvalues --- 0.22552 0.22900 0.23326 0.23421 0.23933 Eigenvalues --- 0.24167 0.24410 0.24678 0.24943 0.24994 Eigenvalues --- 0.25055 0.25348 0.25771 0.25877 0.27088 Eigenvalues --- 0.27861 0.28853 0.29378 0.29499 0.30807 Eigenvalues --- 0.31876 0.33361 0.34315 0.34461 0.34553 Eigenvalues --- 0.34578 0.34695 0.34759 0.34807 0.35327 Eigenvalues --- 0.35415 0.35453 0.35476 0.35489 0.35492 Eigenvalues --- 0.35672 0.35859 0.35962 0.36339 0.36482 Eigenvalues --- 0.39896 0.39929 0.41022 0.41675 0.42316 Eigenvalues --- 0.42887 0.44002 0.45368 0.45714 0.46562 Eigenvalues --- 0.46747 0.46808 0.47278 0.47454 0.47652 Eigenvalues --- 0.47922 0.48023 0.49276 0.51368 0.52133 Eigenvalues --- 0.52630 0.53974 0.54772 0.56985 0.59241 Eigenvalues --- 0.62761 0.67695 1.26038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.16827325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90781874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 -0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28181 0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13230 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00002 -0.00002 -1.55477 D15 2.58226 -0.00000 0.00000 -0.00002 -0.00002 2.58224 D16 0.54378 -0.00000 0.00000 -0.00002 -0.00002 0.54376 D17 1.55442 -0.00000 0.00000 -0.00002 -0.00002 1.55440 D18 -0.59175 -0.00000 0.00000 -0.00002 -0.00002 -0.59177 D19 -2.63023 -0.00000 0.00000 -0.00002 -0.00002 -2.63025 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92938 -0.00000 0.00000 -0.00001 -0.00001 0.92937 D31 3.04390 0.00000 0.00000 -0.00000 -0.00000 3.04390 D32 -1.12513 0.00000 0.00000 -0.00000 -0.00000 -1.12514 D33 3.05777 -0.00000 0.00000 -0.00000 -0.00000 3.05776 D34 -1.11090 -0.00000 0.00000 -0.00000 -0.00000 -1.11090 D35 1.00325 0.00000 0.00000 -0.00000 -0.00000 1.00325 D36 -1.13861 -0.00000 0.00000 -0.00000 -0.00000 -1.13861 D37 0.97591 0.00000 0.00000 -0.00000 -0.00000 0.97591 D38 3.09007 0.00000 0.00000 -0.00000 -0.00000 3.09006 D39 -1.05801 0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11580 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 0.00000 0.00000 -0.00000 -0.00000 1.02639 D45 1.00835 -0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D47 -1.08106 -0.00000 0.00000 -0.00000 -0.00000 -1.08107 D48 -0.01085 0.00000 0.00000 0.00000 0.00000 -0.01085 D49 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D50 2.07151 -0.00000 0.00000 0.00000 0.00000 2.07151 D51 -1.05709 -0.00000 0.00000 -0.00000 -0.00000 -1.05709 D52 -2.10966 0.00000 0.00000 0.00000 0.00000 -2.10966 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00836 -0.00000 0.00000 -0.00000 -0.00000 1.00836 D55 3.10324 -0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96355 0.00000 0.00000 -0.00000 -0.00000 0.96355 D59 3.05346 0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08733 0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80737 0.00000 0.00000 0.00000 0.00000 -0.80737 D65 -1.76928 0.00000 0.00000 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D120 0.00080 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000029 0.000004 NO Predicted change in Energy=-1.703098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979438 6.699204 2 9 0 -1.993397 10.817143 2.790045 3 9 0 2.391246 9.345347 -0.041548 4 8 0 1.083783 8.428269 4.480474 5 7 0 1.110927 11.214482 5.090743 6 7 0 2.125439 10.941166 5.939223 7 7 0 2.681446 12.650951 4.565643 8 7 0 -0.489314 7.380113 6.492303 9 7 0 3.766271 4.199841 11.972369 10 6 0 3.039744 11.827363 5.584460 11 6 0 1.459945 12.231505 4.281585 12 6 0 -0.109703 10.439038 5.114134 13 6 0 -0.053205 9.196324 4.182531 14 6 0 -1.352521 8.344492 4.379654 15 6 0 -1.369711 7.119362 3.455905 16 6 0 -1.475291 7.895664 5.810221 17 6 0 -2.183649 7.277649 8.054276 18 6 0 -0.864023 7.030415 7.772159 19 6 0 2.981167 4.681891 11.262229 20 6 0 0.123649 6.433703 8.681933 21 6 0 -0.110584 6.362906 10.063664 22 6 0 0.820020 5.787064 10.912863 23 6 0 2.016340 5.273746 10.389950 24 6 0 2.265943 5.345759 9.012316 25 6 0 1.325520 5.921007 8.171964 26 6 0 0.071778 9.645977 2.730697 27 6 0 1.188306 9.284854 1.974575 28 6 0 1.302949 9.709529 0.659560 29 6 0 0.339072 10.493217 0.044142 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891986 10.436125 2.099961 32 1 0 3.997237 11.884332 6.085023 33 1 0 0.802092 12.631979 3.522949 34 1 0 0.898579 7.980672 5.330049 35 1 0 -2.210885 8.979402 4.143963 36 1 0 -2.733846 7.069997 8.960845 37 1 0 -1.020691 6.776276 10.485657 38 1 0 0.630828 5.739773 11.979829 39 1 0 3.190919 4.948769 8.607887 40 1 0 1.514039 5.969889 7.105408 41 1 0 1.960962 8.672107 2.421671 42 1 0 0.462179 10.806217 -0.986533 43 1 0 -1.566009 11.471827 0.357068 44 1 0 -0.941681 11.087890 4.836113 45 1 0 -0.251790 10.115172 6.146514 46 1 0 -0.489987 6.497030 3.635542 47 1 0 -2.265069 6.519407 3.637538 48 1 0 -1.371450 7.427345 2.407506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927376 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639047 4.246564 4.795746 0.000000 5 N 5.446997 3.884317 5.610106 2.852393 0.000000 6 N 5.938593 5.186282 6.195718 3.086689 1.350502 7 N 7.633015 5.326327 5.677803 4.515620 2.192191 8 N 2.556053 5.270878 7.406145 2.760565 4.384921 9 N 9.349232 12.699509 13.141581 9.011317 10.179039 10 C 7.218859 5.844811 6.183278 4.074114 2.083198 11 C 6.596162 4.018791 5.280786 3.826964 1.345691 12 C 4.088711 3.015402 5.833692 2.422628 1.446306 13 C 4.036807 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879161 2.439828 3.848515 15 C 3.715536 3.808666 5.597499 2.963547 5.059276 16 C 1.737233 4.233785 7.162045 2.932704 4.268575 17 C 1.714640 6.346364 9.526143 4.977157 5.927513 18 C 2.543228 6.358951 8.775518 4.072239 5.347602 19 C 8.188874 11.582983 12.242190 7.976692 9.179313 20 C 3.982869 7.642694 9.472001 4.748937 6.060299 21 C 4.699278 8.734457 10.829101 6.071593 7.054065 22 C 6.073834 9.959778 11.624511 6.958531 7.964834 23 C 6.764683 10.225742 11.204225 6.763326 8.012098 24 C 6.297187 9.316366 9.898731 5.606868 7.152253 25 C 4.981854 7.997025 8.962347 4.468993 6.128691 26 C 5.267955 2.374889 3.627073 2.359807 3.018253 27 C 6.424966 3.624380 2.348506 2.650320 3.666054 28 C 7.595394 4.078195 1.344831 4.035969 4.683709 29 C 7.844043 3.617364 2.352949 4.949712 5.155983 30 C 6.931762 2.343705 3.610221 4.799927 4.715113 31 C 5.611393 1.354436 4.068841 3.688088 3.682700 32 H 8.006552 6.919788 6.823527 4.796578 3.125392 33 H 6.777120 3.412556 5.102254 4.320577 2.136037 34 H 4.099458 4.781287 5.739726 0.977968 3.249598 35 H 2.845804 2.292964 6.231536 3.357354 4.114172 36 H 2.448624 7.257282 10.605983 6.040936 6.851039 37 H 4.423465 8.746268 11.360612 6.574200 7.303874 38 H 6.770121 10.822124 12.673308 7.979567 8.812630 39 H 7.122451 9.755113 9.735611 5.795039 7.480364 40 H 4.926398 7.377014 7.952496 3.622020 5.632684 41 H 6.561016 4.513738 2.589565 2.251127 3.782879 42 H 8.877505 4.504722 2.597775 5.994097 6.125425 43 H 7.374144 2.555514 4.510065 5.769500 5.444253 44 H 4.150825 2.316420 6.159257 3.361929 2.072212 45 H 3.497277 3.846016 6.772768 2.721228 2.044539 46 H 4.208519 4.651718 5.471326 2.630655 5.189883 47 H 3.463534 4.388916 6.572891 3.945771 5.962625 48 H 4.611336 3.467547 4.882057 3.365593 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445733 0.000000 9 N 9.194381 11.289717 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975586 0.000000 11 C 2.203547 1.322380 5.676521 11.356713 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473856 13 C 3.298019 4.422617 2.970498 10.011734 4.295824 14 C 4.612069 5.903650 2.477588 10.051343 5.733580 15 C 5.743617 6.945637 3.172192 10.364945 6.792593 16 C 4.717731 6.437406 1.305059 8.894108 5.991224 17 C 6.038464 8.044382 2.306736 7.760535 7.354163 18 C 5.252668 7.378518 1.378669 6.862473 6.560193 19 C 8.261064 10.413453 6.486666 1.163211 9.126787 20 C 5.643301 7.882915 2.462904 5.393126 6.869463 21 C 6.555248 8.806996 3.732662 4.832392 7.736157 22 C 7.280521 9.532316 4.877859 3.510303 8.354894 23 C 7.206977 9.422742 5.089866 2.592215 8.190847 24 C 6.385314 8.562207 4.252118 3.510844 7.372934 25 C 5.552206 7.754755 2.871215 4.833503 6.672239 26 C 4.023640 4.382609 4.427035 11.345404 4.659531 27 C 4.397729 4.502634 5.181922 11.509090 4.787843 28 C 5.483453 5.080325 6.531406 12.822022 5.635274 29 C 6.176063 5.530507 7.208080 13.915275 6.306243 30 C 5.916406 5.428752 6.690539 13.790252 6.208800 31 C 4.909161 4.873856 5.366006 12.571995 5.434684 32 H 2.101058 2.151169 6.370479 9.683263 1.081943 33 H 3.232411 2.149312 6.169837 12.299594 3.147114 34 H 3.262025 5.057118 1.907289 8.163257 4.409801 35 H 5.086766 6.131313 3.322083 10.947810 6.144512 36 H 6.908604 8.932539 3.350790 7.717422 8.207731 37 H 6.922031 9.124922 4.073556 5.635897 8.125413 38 H 8.110319 10.341159 5.835955 3.493201 9.152178 39 H 6.645739 8.713376 4.891958 3.494519 7.515252 40 H 5.142703 7.242226 2.525481 5.647383 6.241078 41 H 4.189135 4.576780 4.923733 10.699352 4.595938 42 H 7.123956 6.257384 8.281094 14.916246 7.131938 43 H 6.713334 6.094532 7.452685 14.704769 6.976031 44 H 3.262761 3.955170 4.085977 10.978897 4.118082 45 H 2.525165 4.187268 2.767044 9.223694 3.752560 46 H 5.647809 6.985257 2.990136 9.638231 6.683541 47 H 6.642761 7.932543 3.470418 10.546414 7.752803 48 H 6.086723 6.954825 4.179230 11.326940 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543852 1.566109 0.000000 15 C 5.901077 3.918877 2.564166 1.534455 0.000000 16 C 5.454526 2.969532 2.522582 1.504341 2.481249 17 C 7.214545 4.789579 4.817729 3.915581 4.672533 18 C 6.681039 4.387803 4.270131 3.670766 4.346687 19 C 10.394237 8.972029 8.928025 8.919941 9.263374 20 C 7.400220 5.369018 5.282799 4.933538 5.478286 21 C 8.386862 6.411919 6.528344 6.146305 6.769056 22 C 9.268990 7.492030 7.594929 7.344603 7.885186 23 C 9.275349 7.683394 7.629003 7.543366 7.934269 24 C 8.393030 6.839665 6.597888 6.599034 6.872944 25 C 7.414546 5.641170 5.342673 5.237061 5.562512 26 C 3.319219 2.518462 1.525002 2.538021 2.997933 27 C 3.752177 3.588007 2.534612 3.622773 3.664307 28 C 4.416341 4.729799 3.809706 4.770109 4.655279 29 C 4.715286 5.090103 4.354547 5.125931 5.093424 30 C 4.372144 4.400193 3.851721 4.424443 4.634135 31 C 3.676201 3.114035 2.564715 3.127942 3.614930 32 H 3.132215 4.460769 5.220243 6.637670 7.643385 33 H 1.081055 2.858711 3.601431 4.874305 5.925384 34 H 4.414067 2.665861 1.923668 2.470439 3.065846 35 H 4.906130 2.736190 2.168900 1.093366 2.154239 36 H 8.131699 5.747500 5.877022 4.951738 5.671654 37 H 8.625751 6.564982 6.820708 6.312899 7.046768 38 H 10.104107 8.352799 8.556488 8.275319 8.863560 39 H 8.645889 7.296813 6.939009 7.074726 7.214828 40 H 6.869114 5.155095 4.627023 4.613637 4.791261 41 H 4.047172 3.828714 2.726224 3.862667 3.817596 42 H 5.547977 6.138404 5.438438 6.176503 6.056730 43 H 5.013516 5.081059 4.701134 5.099706 5.346520 44 H 2.717198 1.091096 2.189654 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178995 46 H 6.091289 4.227325 2.788577 2.170434 1.092466 47 H 6.849715 4.710568 3.515003 2.171271 1.092979 48 H 5.882935 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722664 3.028530 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774380 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944584 3.764670 2.452422 2.425325 25 C 4.161928 3.764120 2.486912 3.718375 1.402648 26 C 3.865292 6.247913 5.756147 10.290468 6.763032 27 C 4.872040 7.236139 6.550308 10.519607 7.365542 28 C 6.126829 8.529491 7.903321 11.853697 8.745298 29 C 6.579275 8.992566 8.553402 12.907271 9.546596 30 C 5.875445 8.224446 7.967943 12.730927 9.097448 31 C 4.534338 6.862815 6.616153 11.491722 7.770023 32 H 6.777429 7.956308 7.073810 8.928102 7.173422 33 H 5.731559 7.623413 7.225597 11.307021 8.092838 34 H 2.423437 4.173222 3.158110 7.099992 3.772102 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216028 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069152 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784470 4.035280 2.687834 4.592446 2.152612 41 H 4.888043 7.130817 6.269244 9.752851 6.897612 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787470 8.671938 13.627274 9.876286 44 H 3.379931 5.139746 5.008942 9.885369 6.130801 45 H 2.556611 3.927234 3.540237 8.132840 4.485813 46 H 2.766989 4.796151 4.187601 8.573797 5.083957 47 H 2.690424 4.482090 4.395355 9.435855 5.582046 48 H 3.436361 5.706846 5.403197 10.241529 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036431 9.077385 9.031162 7.922435 6.712277 27 C 8.698176 9.605371 9.359122 8.136804 7.052795 28 C 10.081425 10.988592 10.717536 9.473034 8.413656 29 C 10.846773 11.853619 11.708623 10.518427 9.377616 30 C 10.332344 11.439345 11.457361 10.361719 9.131673 31 C 8.978991 10.109994 10.189820 9.146858 7.884976 32 H 7.949209 8.401156 8.133645 7.370167 6.859638 33 H 9.105779 10.072935 10.137736 9.239320 8.180737 34 H 5.103204 5.998825 5.846318 4.729857 3.535672 35 H 6.804423 8.074368 8.403194 7.546272 6.171283 36 H 2.932182 4.252794 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247652 9.040219 8.662874 7.388790 6.406107 42 H 11.923839 12.919581 12.745510 11.534607 10.415791 43 H 11.065141 12.224340 12.325103 11.275012 10.012250 44 H 7.095314 8.254044 8.567337 7.791123 6.554753 45 H 5.426186 6.526819 6.825728 6.107299 4.917456 46 H 6.440706 7.428295 7.307539 6.150632 4.920060 47 H 6.779483 7.936274 8.091798 7.127114 5.814760 48 H 7.831959 8.934996 8.935017 7.822222 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616329 6.436194 7.197890 7.207486 33 H 3.174465 3.708081 4.121962 4.109840 3.623772 34 H 3.195852 3.611653 4.996591 5.879349 5.635684 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302187 8.312450 9.600738 10.033387 9.220701 37 H 8.340748 9.143913 10.514535 11.166461 10.527542 38 H 10.055715 10.629369 12.014957 12.850719 12.390335 39 H 8.144579 8.173917 9.455430 10.593001 10.578295 40 H 5.893372 6.117233 7.455093 8.467734 8.313719 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324183 3.653415 4.731938 5.436452 5.219779 47 H 4.007326 4.726410 5.637020 5.956947 5.402399 48 H 2.666400 3.192196 3.926332 4.232132 3.842901 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117142 4.163190 0.000000 34 H 4.434957 5.040856 4.990950 0.000000 35 H 2.835398 7.123701 4.775459 3.474626 0.000000 36 H 7.860979 8.761031 8.544543 5.215987 5.207847 37 H 9.150463 8.404607 9.278529 5.631560 6.818168 38 H 11.044749 9.156258 10.911034 7.022314 8.942668 39 H 9.441097 7.424084 9.518131 5.019112 8.084066 40 H 7.126761 6.495236 7.597653 2.752079 5.630487 41 H 3.369654 5.280620 4.270407 3.172602 4.523829 42 H 3.390749 7.979090 4.876923 6.933495 6.066673 43 H 2.136507 7.995583 4.120274 6.556897 4.579151 44 H 2.813148 5.156260 2.673829 3.644905 2.556496 45 H 4.109436 4.603036 3.785246 2.558526 3.022952 46 H 4.246891 7.426853 6.270546 2.645876 3.063030 47 H 4.426080 8.601691 6.839894 3.874088 2.512166 48 H 3.062225 7.887437 5.749497 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712196 2.456501 0.000000 39 H 6.302939 4.960188 4.306942 0.000000 40 H 4.764180 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804107 10.085942 7.324296 5.425783 42 H 11.096137 12.249510 13.922063 11.567568 9.485568 43 H 9.734728 11.177384 13.144243 11.543599 9.235698 44 H 6.030649 7.107292 9.061336 8.306231 6.113444 45 H 4.832613 5.528797 7.345113 6.678497 4.606625 46 H 5.807068 6.876315 8.453211 6.377335 4.041530 47 H 5.372196 6.964998 8.864979 7.545799 5.158464 48 H 6.702990 8.111933 9.924030 8.087229 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494509 6.390563 6.054323 4.766696 4.410518 47 H 4.896100 6.869983 5.981358 4.904995 4.824705 48 H 3.557330 5.128203 4.538721 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669803605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000031 -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= 40693467. 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 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3054 2486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000031 0.000000715 0.000000419 2 9 0.000000372 0.000001079 0.000000679 3 9 -0.000000434 0.000000360 -0.000000147 4 8 -0.000000094 -0.000000085 -0.000000186 5 7 0.000000650 -0.000000036 0.000000320 6 7 0.000000927 -0.000000646 0.000000316 7 7 0.000000960 -0.000000510 0.000000291 8 7 -0.000000198 0.000000127 -0.000000047 9 7 -0.000000426 -0.000002069 -0.000001157 10 6 0.000000802 -0.000000876 0.000000227 11 6 0.000000982 -0.000000076 0.000000523 12 6 0.000000571 -0.000000036 0.000000304 13 6 0.000000196 0.000000503 0.000000161 14 6 -0.000000149 0.000000543 0.000000234 15 6 -0.000000668 0.000000802 -0.000000021 16 6 -0.000000232 0.000000421 -0.000000055 17 6 -0.000000005 0.000000375 -0.000000034 18 6 -0.000000232 -0.000000255 0.000000173 19 6 -0.000000403 -0.000001663 -0.000001030 20 6 -0.000000194 -0.000000417 -0.000000283 21 6 -0.000000056 -0.000000655 -0.000000430 22 6 0.000000078 -0.000001078 -0.000000568 23 6 -0.000000384 -0.000001284 -0.000000683 24 6 -0.000000524 -0.000001155 -0.000000760 25 6 -0.000000329 -0.000000745 -0.000000498 26 6 -0.000000015 0.000000527 0.000000142 27 6 -0.000000126 0.000000334 -0.000000080 28 6 -0.000000340 0.000000509 0.000000168 29 6 -0.000000068 0.000000921 0.000000280 30 6 0.000000098 0.000001095 0.000000496 31 6 -0.000000017 0.000000953 0.000000499 32 1 0.000001017 -0.000001122 0.000000105 33 1 0.000000926 0.000000216 0.000000654 34 1 -0.000000307 -0.000000114 -0.000000008 35 1 0.000000004 0.000001016 0.000000371 36 1 0.000000088 0.000000277 0.000000138 37 1 0.000000147 -0.000000428 -0.000000119 38 1 0.000000038 -0.000001160 -0.000000508 39 1 -0.000000632 -0.000001358 -0.000000932 40 1 -0.000000536 -0.000000653 -0.000000580 41 1 -0.000000384 0.000000094 -0.000000183 42 1 -0.000000152 0.000001042 0.000000369 43 1 0.000000180 0.000001400 0.000000729 44 1 0.000000630 0.000000474 0.000000548 45 1 0.000000502 0.000000079 0.000000400 46 1 -0.000000794 0.000000553 -0.000000239 47 1 -0.000000803 0.000001016 -0.000000028 48 1 -0.000000696 0.000000990 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000062 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= 1.82D-11 DEPred=-1.70D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00268 0.00304 0.00394 0.00556 Eigenvalues --- 0.00803 0.00948 0.01236 0.01349 0.01621 Eigenvalues --- 0.01794 0.01895 0.02046 0.02067 0.02079 Eigenvalues --- 0.02128 0.02139 0.02173 0.02177 0.02183 Eigenvalues --- 0.02186 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02236 0.02254 0.02259 0.02292 0.02417 Eigenvalues --- 0.02485 0.02499 0.03087 0.04584 0.04617 Eigenvalues --- 0.04886 0.05064 0.05392 0.05536 0.05596 Eigenvalues --- 0.05668 0.05946 0.06521 0.06605 0.07022 Eigenvalues --- 0.07424 0.08501 0.08532 0.09749 0.12643 Eigenvalues --- 0.14873 0.15540 0.15785 0.15914 0.15960 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16016 0.16048 0.16123 0.16829 0.18358 Eigenvalues --- 0.18974 0.19504 0.20733 0.22027 0.22128 Eigenvalues --- 0.22639 0.22895 0.23310 0.23408 0.23920 Eigenvalues --- 0.24180 0.24403 0.24683 0.24940 0.24992 Eigenvalues --- 0.25059 0.25350 0.25772 0.25913 0.27040 Eigenvalues --- 0.27835 0.28866 0.29364 0.29452 0.30812 Eigenvalues --- 0.31937 0.33370 0.34350 0.34460 0.34552 Eigenvalues --- 0.34598 0.34706 0.34762 0.34808 0.35327 Eigenvalues --- 0.35414 0.35454 0.35481 0.35489 0.35493 Eigenvalues --- 0.35672 0.35858 0.35964 0.36353 0.36545 Eigenvalues --- 0.39852 0.39964 0.40977 0.41684 0.42323 Eigenvalues --- 0.42881 0.44022 0.45362 0.45773 0.46559 Eigenvalues --- 0.46758 0.46816 0.47318 0.47432 0.47667 Eigenvalues --- 0.47927 0.48031 0.49120 0.51411 0.52161 Eigenvalues --- 0.52664 0.53932 0.54817 0.56918 0.59232 Eigenvalues --- 0.62623 0.67774 1.26028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.96542059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89579392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 -0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.958333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979443 6.699201 2 9 0 -1.993398 10.817133 2.790045 3 9 0 2.391258 9.345371 -0.041546 4 8 0 1.083788 8.428266 4.480473 5 7 0 1.110917 11.214484 5.090746 6 7 0 2.125438 10.941164 5.939215 7 7 0 2.681417 12.650977 4.565657 8 7 0 -0.489311 7.380101 6.492297 9 7 0 3.766262 4.199828 11.972372 10 6 0 3.039731 11.827376 5.584459 11 6 0 1.459918 12.231522 4.281602 12 6 0 -0.109707 10.439029 5.114135 13 6 0 -0.053201 9.196318 4.182529 14 6 0 -1.352515 8.344482 4.379647 15 6 0 -1.369700 7.119352 3.455898 16 6 0 -1.475287 7.895654 5.810215 17 6 0 -2.183642 7.277658 8.054276 18 6 0 -0.864019 7.030413 7.772157 19 6 0 2.981160 4.681881 11.262231 20 6 0 0.123651 6.433700 8.681932 21 6 0 -0.110558 6.362958 10.063670 22 6 0 0.820043 5.787114 10.912870 23 6 0 2.016336 5.273739 10.389951 24 6 0 2.265916 5.345698 9.012311 25 6 0 1.325497 5.920950 8.171957 26 6 0 0.071783 9.645977 2.730696 27 6 0 1.188314 9.284863 1.974575 28 6 0 1.302958 9.709543 0.659562 29 6 0 0.339077 10.493228 0.044144 30 6 0 -0.779463 10.860591 0.785693 31 6 0 -0.891985 10.436122 2.099960 32 1 0 3.997227 11.884347 6.085015 33 1 0 0.802055 12.632003 3.522977 34 1 0 0.898582 7.980668 5.330047 35 1 0 -2.210880 8.979390 4.143955 36 1 0 -2.733837 7.070012 8.960848 37 1 0 -1.020643 6.776374 10.485665 38 1 0 0.630870 5.739865 11.979841 39 1 0 3.190871 4.948663 8.607877 40 1 0 1.513996 5.969791 7.105396 41 1 0 1.960973 8.672119 2.421670 42 1 0 0.462185 10.806233 -0.986529 43 1 0 -1.566010 11.471827 0.357070 44 1 0 -0.941690 11.087876 4.836115 45 1 0 -0.251793 10.115159 6.146515 46 1 0 -0.489974 6.497022 3.635537 47 1 0 -2.265056 6.519394 3.637529 48 1 0 -1.371436 7.427335 2.407499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639044 4.246564 4.795750 0.000000 5 N 5.446980 3.884313 5.610105 2.852399 0.000000 6 N 5.938583 5.186277 6.195701 3.086685 1.350502 7 N 7.632996 5.326319 5.677811 4.515636 2.192191 8 N 2.556053 5.270876 7.406151 2.760566 4.384925 9 N 9.349230 12.699509 13.141593 9.011321 10.179049 10 C 7.218846 5.844804 6.183267 4.074119 2.083198 11 C 6.596141 4.018785 5.280802 3.826981 1.345691 12 C 4.088693 3.015402 5.833692 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848723 3.008583 5.879164 2.439828 3.848516 15 C 3.715545 3.808667 5.597507 2.963547 5.059278 16 C 1.737234 4.233781 7.162049 2.932703 4.268573 17 C 1.714640 6.346353 9.526147 4.977154 5.927498 18 C 2.543228 6.358945 8.775523 4.072239 5.347596 19 C 8.188872 11.582982 12.242201 7.976695 9.179321 20 C 3.982868 7.642690 9.472008 4.748938 6.060297 21 C 4.699279 8.734436 10.829093 6.071577 7.054025 22 C 6.073834 9.959760 11.624506 6.958518 7.964802 23 C 6.764682 10.225740 11.204235 6.763329 8.012104 24 C 6.297185 9.316380 9.898758 5.606889 7.152296 25 C 4.981852 7.997040 8.962373 4.469016 6.128736 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424966 3.624380 2.348506 2.650323 3.666054 28 C 7.595394 4.078195 1.344831 4.035972 4.683708 29 C 7.844040 3.617364 2.352948 4.949715 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611386 1.354436 4.068841 3.688089 3.682697 32 H 8.006543 6.919781 6.823510 4.796580 3.125392 33 H 6.777093 3.412550 5.102288 4.320599 2.136037 34 H 4.099454 4.781286 5.739730 0.977968 3.249602 35 H 2.845803 2.292961 6.231536 3.357353 4.114170 36 H 2.448625 7.257270 10.605986 6.040933 6.851019 37 H 4.423467 8.746231 11.360589 6.574170 7.303802 38 H 6.770123 10.822097 12.673294 7.979546 8.812577 39 H 7.122449 9.755140 9.735653 5.795075 7.480436 40 H 4.926394 7.377045 7.952541 3.622071 5.632769 41 H 6.561018 4.513738 2.589565 2.251130 3.782880 42 H 8.877503 4.504722 2.597775 5.994100 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150801 2.316419 6.159257 3.361929 2.072211 45 H 3.497258 3.846017 6.772768 2.721227 2.044539 46 H 4.208529 4.651720 5.471337 2.630655 5.189887 47 H 3.463549 4.388917 6.572899 3.945770 5.962626 48 H 4.611344 3.467551 4.882064 3.365592 5.263496 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452414 6.445742 0.000000 9 N 9.194396 11.289740 7.632513 0.000000 10 C 1.321800 1.358184 5.749484 9.975609 0.000000 11 C 2.203547 1.322380 5.676527 11.356729 2.087242 12 C 2.434907 3.603320 3.376459 10.049188 3.473856 13 C 3.298015 4.422623 2.970500 10.011737 4.295824 14 C 4.612068 5.903652 2.477588 10.051344 5.733581 15 C 5.743614 6.945645 3.172191 10.364943 6.792595 16 C 4.717732 6.437407 1.305059 8.894107 5.991226 17 C 6.038455 8.044366 2.306736 7.760533 7.354153 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261077 10.413474 6.486666 1.163211 9.126808 20 C 5.643304 7.882919 2.462904 5.393125 6.869469 21 C 6.555210 8.806955 3.732658 4.832392 7.736118 22 C 7.280490 9.532284 4.877856 3.510303 8.354864 23 C 7.206987 9.422758 5.089866 2.592215 8.190864 24 C 6.385366 8.562270 4.252122 3.510843 7.372999 25 C 5.552260 7.754817 2.871220 4.833503 6.672302 26 C 4.023631 4.382613 4.427038 11.345408 4.659526 27 C 4.397716 4.502642 5.181926 11.509098 4.787836 28 C 5.483439 5.080331 6.531411 12.822032 5.635264 29 C 6.176049 5.530507 7.208083 13.915283 6.306232 30 C 5.916395 5.428748 6.690541 13.790257 6.208790 31 C 4.909153 4.873853 5.366007 12.571998 5.434676 32 H 2.101058 2.151169 6.370490 9.683293 1.081943 33 H 3.232411 2.149312 6.169843 12.299608 3.147114 34 H 3.262024 5.057131 1.907290 8.163261 4.409808 35 H 5.086765 6.131310 3.322083 10.947811 6.144510 36 H 6.908592 8.932517 3.350790 7.717417 8.207716 37 H 6.921959 9.124840 4.073547 5.635898 8.125336 38 H 8.110266 10.341099 5.835950 3.493201 9.152121 39 H 6.645824 8.713479 4.891964 3.494518 7.515357 40 H 5.142800 7.242333 2.525491 5.647383 6.241187 41 H 4.189121 4.576793 4.923739 10.699363 4.595933 42 H 7.123942 6.257383 8.281097 14.916254 7.131925 43 H 6.713325 6.094525 7.452685 14.704773 6.976020 44 H 3.262763 3.955166 4.085973 10.978897 4.118081 45 H 2.525171 4.187267 2.767042 9.223693 3.752563 46 H 5.647806 6.985270 2.990135 9.638229 6.683545 47 H 6.642760 7.932549 3.470416 10.546411 7.752805 48 H 6.086719 6.954833 4.179229 11.326939 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392906 1.554160 0.000000 14 C 4.798800 2.543850 1.566110 0.000000 15 C 5.901086 3.918876 2.564167 1.534455 0.000000 16 C 5.454525 2.969527 2.522581 1.504341 2.481250 17 C 7.214525 4.789562 4.817724 3.915582 4.672541 18 C 6.681033 4.387794 4.270129 3.670767 4.346690 19 C 10.394251 8.972029 8.928027 8.919941 9.263373 20 C 7.400220 5.369012 5.282799 4.933539 5.478288 21 C 8.386820 6.411884 6.528326 6.146300 6.769063 22 C 9.268957 7.492001 7.594914 7.344599 7.885192 23 C 9.275359 7.683392 7.629004 7.543366 7.934269 24 C 8.393081 6.839692 6.597907 6.599039 6.872937 25 C 7.414597 5.641199 5.342694 5.237067 5.562505 26 C 3.319228 2.518462 1.525002 2.538022 2.997936 27 C 3.752192 3.588007 2.534612 3.622776 3.664313 28 C 4.416355 4.729798 3.809706 4.770111 4.655286 29 C 4.715294 5.090103 4.354547 5.125932 5.093430 30 C 4.372146 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643385 33 H 1.081055 2.858710 3.601444 4.874309 5.925398 34 H 4.414080 2.665859 1.923667 2.470437 3.065844 35 H 4.906126 2.736188 2.168900 1.093366 2.154240 36 H 8.131674 5.747481 5.877016 4.951739 5.671664 37 H 8.625673 6.564921 6.820675 6.312888 7.046780 38 H 10.104050 8.352755 8.556465 8.275312 8.863569 39 H 8.645976 7.296860 6.939041 7.074735 7.214817 40 H 6.869208 5.155155 4.627066 4.613648 4.791245 41 H 4.047191 3.828714 2.726225 3.862670 3.817603 42 H 5.547984 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081058 4.701134 5.099705 5.346524 44 H 2.717192 1.091096 2.189652 2.811290 4.223431 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091303 4.227324 2.788578 2.170434 1.092466 47 H 6.849721 4.710567 3.515004 2.171271 1.092979 48 H 5.882945 4.241243 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545475 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764115 2.486911 3.718374 1.402648 26 C 3.865293 6.247910 5.756147 10.290472 6.763033 27 C 4.872043 7.236140 6.550311 10.519615 7.365546 28 C 6.126831 8.529492 7.903324 11.853706 8.745303 29 C 6.579276 8.992564 8.553403 12.907278 9.546599 30 C 5.875444 8.224441 7.967942 12.730931 9.097448 31 C 4.534336 6.862809 6.616150 11.491725 7.770022 32 H 6.777433 7.956301 7.073814 8.928128 7.173432 33 H 5.731556 7.623389 7.225589 11.307032 8.092836 34 H 2.423436 4.173219 3.158109 7.099995 3.772103 35 H 2.119435 4.264650 4.333174 9.802843 5.702965 36 H 3.491722 1.080603 2.216026 6.607627 2.940735 37 H 4.829009 2.741443 2.729871 4.583054 2.163397 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187463 5.883544 4.634032 2.675957 3.408616 40 H 3.784475 4.035272 2.687833 4.592446 2.152612 41 H 4.888047 7.130820 6.269249 9.752861 6.897619 42 H 7.643363 10.059195 9.629653 13.924261 10.616628 43 H 6.521812 8.787463 8.671935 13.627276 9.876284 44 H 3.379922 5.139724 5.008930 9.885367 6.130791 45 H 2.556606 3.927214 3.540225 8.132838 4.485804 46 H 2.766990 4.796160 4.187605 8.573795 5.083959 47 H 2.690426 4.482102 4.395360 9.435853 5.582048 48 H 3.436362 5.706853 5.403200 10.241528 6.526186 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031165 7.922455 6.712298 27 C 8.698164 9.605362 9.359129 8.136828 7.052820 28 C 10.081413 10.988584 10.717543 9.473059 8.413681 29 C 10.846760 11.853609 11.708629 10.518450 9.377638 30 C 10.332327 11.439332 11.457364 10.361738 9.131692 31 C 8.978973 10.109980 10.189822 9.146876 7.884995 32 H 7.949172 8.401127 8.133667 7.370240 6.859707 33 H 9.105736 10.072901 10.137744 9.239367 8.180784 34 H 5.103189 5.998813 5.846321 4.729877 3.535696 35 H 6.804417 8.074363 8.403194 7.546278 6.171290 36 H 2.932189 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247643 9.040213 8.662883 7.388816 6.406134 42 H 11.923826 12.919571 12.745516 11.534630 10.415813 43 H 11.065123 12.224325 12.325104 11.275030 10.012268 44 H 7.095276 8.254013 8.567333 7.791145 6.554776 45 H 5.426146 6.526787 6.825724 6.107324 4.917484 46 H 6.440715 7.428303 7.307538 6.150623 4.920050 47 H 6.779500 7.936287 8.091797 7.127099 5.814743 48 H 7.831964 8.935001 8.935016 7.822217 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616318 6.436179 7.197874 7.207473 33 H 3.174485 3.708111 4.121992 4.109864 3.623786 34 H 3.195853 3.611656 4.996595 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312451 9.600738 10.033385 9.220695 37 H 8.340717 9.143887 10.514509 11.166432 10.527510 38 H 10.055693 10.629351 12.014939 12.850699 12.390312 39 H 8.144613 8.173956 9.455470 10.593038 10.578328 40 H 5.893413 6.117278 7.455136 8.467774 8.313755 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463041 4.490922 5.717379 6.142556 5.438062 46 H 3.324187 3.653423 4.731947 5.436460 5.219784 47 H 4.007329 4.726416 5.637026 5.956953 5.402402 48 H 2.666404 3.192202 3.926339 4.232140 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117152 4.163190 0.000000 34 H 4.434957 5.040862 4.990965 0.000000 35 H 2.835395 7.123699 4.775455 3.474625 0.000000 36 H 7.860973 8.761020 8.544513 5.215983 5.207846 37 H 9.150429 8.404530 9.278450 5.631532 6.818155 38 H 11.044725 9.156200 10.910976 7.022295 8.942661 39 H 9.441128 7.424200 9.518212 5.019145 8.084076 40 H 7.126797 6.495351 7.597739 2.752131 5.630499 41 H 3.369654 5.280610 4.270439 3.172607 4.523830 42 H 3.390749 7.979072 4.876946 6.933498 6.066671 43 H 2.136507 7.995569 4.120280 6.556897 4.579148 44 H 2.813147 5.156260 2.673818 3.644902 2.556490 45 H 4.109436 4.603041 3.785241 2.558522 3.022952 46 H 4.246895 7.426855 6.270565 2.645875 3.063030 47 H 4.426082 8.601692 6.839904 3.874087 2.512167 48 H 3.062230 7.887435 5.749515 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207852 8.804084 10.085926 7.324338 5.425832 42 H 11.096135 12.249481 13.922043 11.567605 9.485606 43 H 9.734721 11.177350 13.144218 11.543630 9.235732 44 H 6.030625 7.107228 9.061290 8.306273 6.113495 45 H 4.832591 5.528729 7.345065 6.678542 4.606684 46 H 5.807079 6.876329 8.453223 6.377319 4.041508 47 H 5.372211 6.965025 8.865000 7.545774 5.158430 48 H 6.702999 8.111940 9.924037 8.087222 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482284 5.996114 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494518 6.390571 6.054328 4.766694 4.410516 47 H 4.896107 6.869989 5.981361 4.904991 4.824704 48 H 3.557336 5.128211 4.538726 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1667128334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000031 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2972 2795. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000048 0.000000708 0.000000348 2 9 0.000000318 0.000001097 0.000000647 3 9 -0.000000416 0.000000316 -0.000000149 4 8 -0.000000099 0.000000010 -0.000000288 5 7 0.000000766 -0.000000285 0.000000449 6 7 0.000000531 -0.000000406 0.000000014 7 7 0.000001306 -0.000000427 0.000000346 8 7 -0.000000317 0.000000024 -0.000000276 9 7 -0.000000435 -0.000002048 -0.000001176 10 6 0.000000983 -0.000000864 0.000000324 11 6 0.000000648 -0.000000328 0.000000588 12 6 0.000000615 0.000000336 0.000000340 13 6 -0.000000015 0.000000453 0.000000132 14 6 -0.000000313 0.000000458 0.000000149 15 6 -0.000000607 0.000000921 0.000000025 16 6 0.000000043 0.000000475 0.000000390 17 6 -0.000000177 0.000000304 0.000000145 18 6 0.000000086 0.000000134 -0.000000379 19 6 -0.000000470 -0.000001636 -0.000001061 20 6 -0.000000167 -0.000000524 -0.000000386 21 6 -0.000000050 -0.000000630 -0.000000189 22 6 -0.000000013 -0.000001137 -0.000000541 23 6 -0.000000227 -0.000001352 -0.000000687 24 6 -0.000000475 -0.000001094 -0.000000667 25 6 -0.000000373 -0.000000754 -0.000000619 26 6 -0.000000050 0.000000527 0.000000275 27 6 -0.000000285 0.000000329 0.000000132 28 6 -0.000000286 0.000000571 0.000000024 29 6 -0.000000126 0.000000909 0.000000347 30 6 0.000000059 0.000001076 0.000000637 31 6 0.000000189 0.000000893 0.000000403 32 1 0.000001056 -0.000001124 0.000000098 33 1 0.000000920 0.000000224 0.000000574 34 1 -0.000000100 -0.000000303 -0.000000002 35 1 -0.000000051 0.000000901 0.000000400 36 1 -0.000000057 0.000000230 0.000000188 37 1 0.000000088 -0.000000487 -0.000000114 38 1 -0.000000016 -0.000001187 -0.000000524 39 1 -0.000000622 -0.000001295 -0.000000970 40 1 -0.000000504 -0.000000569 -0.000000566 41 1 -0.000000313 0.000000013 -0.000000152 42 1 -0.000000151 0.000001034 0.000000366 43 1 0.000000209 0.000001383 0.000000723 44 1 0.000000651 0.000000461 0.000000650 45 1 0.000000555 0.000000078 0.000000273 46 1 -0.000000802 0.000000545 -0.000000239 47 1 -0.000000775 0.000001045 -0.000000020 48 1 -0.000000683 0.000000994 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000613 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 0.000000076 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= -2.27D-11 DEPred=-1.96D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00257 0.00308 0.00392 0.00594 Eigenvalues --- 0.00793 0.00939 0.01184 0.01385 0.01619 Eigenvalues --- 0.01795 0.01893 0.02044 0.02067 0.02078 Eigenvalues --- 0.02128 0.02138 0.02173 0.02176 0.02183 Eigenvalues --- 0.02188 0.02202 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02293 0.02409 Eigenvalues --- 0.02484 0.02499 0.03084 0.04563 0.04629 Eigenvalues --- 0.04845 0.05065 0.05411 0.05537 0.05593 Eigenvalues --- 0.05730 0.05935 0.06457 0.06610 0.07051 Eigenvalues --- 0.07433 0.08492 0.08531 0.09744 0.12649 Eigenvalues --- 0.14948 0.15519 0.15778 0.15893 0.15954 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16018 0.16050 0.16126 0.16845 0.18293 Eigenvalues --- 0.18864 0.19432 0.20684 0.21983 0.22046 Eigenvalues --- 0.22532 0.22903 0.23327 0.23414 0.23923 Eigenvalues --- 0.24181 0.24395 0.24687 0.24937 0.24989 Eigenvalues --- 0.25059 0.25347 0.25778 0.25921 0.27118 Eigenvalues --- 0.27832 0.28889 0.29385 0.29509 0.30830 Eigenvalues --- 0.31975 0.33397 0.34355 0.34461 0.34550 Eigenvalues --- 0.34589 0.34709 0.34752 0.34810 0.35327 Eigenvalues --- 0.35414 0.35454 0.35485 0.35489 0.35493 Eigenvalues --- 0.35674 0.35863 0.35962 0.36341 0.36597 Eigenvalues --- 0.39816 0.39975 0.40903 0.41684 0.42312 Eigenvalues --- 0.42869 0.43993 0.45369 0.45713 0.46564 Eigenvalues --- 0.46765 0.46812 0.47347 0.47439 0.47691 Eigenvalues --- 0.47931 0.48035 0.49112 0.51345 0.52096 Eigenvalues --- 0.52684 0.53918 0.54819 0.56872 0.59250 Eigenvalues --- 0.62835 0.67693 1.25967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.45327529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91157884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.067186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979441 6.699206 2 9 0 -1.993399 10.817144 2.790044 3 9 0 2.391241 9.345342 -0.041551 4 8 0 1.083782 8.428273 4.480476 5 7 0 1.110929 11.214482 5.090744 6 7 0 2.125432 10.941169 5.939236 7 7 0 2.681459 12.650940 4.565646 8 7 0 -0.489314 7.380115 6.492303 9 7 0 3.766273 4.199842 11.972366 10 6 0 3.039744 11.827358 5.584474 11 6 0 1.459959 12.231495 4.281580 12 6 0 -0.109705 10.439043 5.114131 13 6 0 -0.053206 9.196327 4.182531 14 6 0 -1.352522 8.344495 4.379655 15 6 0 -1.369712 7.119364 3.455907 16 6 0 -1.475291 7.895667 5.810222 17 6 0 -2.183649 7.277651 8.054277 18 6 0 -0.864023 7.030417 7.772159 19 6 0 2.981169 4.681893 11.262226 20 6 0 0.123649 6.433704 8.681932 21 6 0 -0.110588 6.362896 10.063663 22 6 0 0.820016 5.787053 10.912860 23 6 0 2.016342 5.273748 10.389948 24 6 0 2.265950 5.345772 9.012316 25 6 0 1.325527 5.921020 8.171965 26 6 0 0.071776 9.645977 2.730696 27 6 0 1.188303 9.284853 1.974574 28 6 0 1.302945 9.709525 0.659558 29 6 0 0.339068 10.493213 0.044139 30 6 0 -0.779469 10.860586 0.785689 31 6 0 -0.891989 10.436124 2.099959 32 1 0 3.997232 11.884328 6.085046 33 1 0 0.802115 12.631966 3.522934 34 1 0 0.898577 7.980676 5.330050 35 1 0 -2.210887 8.979404 4.143964 36 1 0 -2.733846 7.069998 8.960846 37 1 0 -1.020699 6.776255 10.485656 38 1 0 0.630820 5.739752 11.979825 39 1 0 3.190931 4.948792 8.607887 40 1 0 1.514049 5.969912 7.105410 41 1 0 1.960959 8.672106 2.421670 42 1 0 0.462174 10.806211 -0.986537 43 1 0 -1.566013 11.471824 0.357065 44 1 0 -0.941680 11.087897 4.836107 45 1 0 -0.251797 10.115178 6.146511 46 1 0 -0.489988 6.497032 3.635544 47 1 0 -2.265070 6.519408 3.637541 48 1 0 -1.371451 7.427346 2.407507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927377 0.000000 3 F 8.717682 5.423025 0.000000 4 O 4.639046 4.246563 4.795747 0.000000 5 N 5.446996 3.884320 5.610110 2.852389 0.000000 6 N 5.938585 5.186285 6.195735 3.086691 1.350502 7 N 7.633015 5.326337 5.677805 4.515610 2.192191 8 N 2.556053 5.270878 7.406144 2.760564 4.384919 9 N 9.349231 12.699510 13.141579 9.011316 10.179035 10 C 7.218853 5.844818 6.183294 4.074111 2.083198 11 C 6.596166 4.018799 5.280779 3.826952 1.345691 12 C 4.088712 3.015401 5.833693 2.422627 1.446306 13 C 4.036808 2.886246 4.882663 1.404072 2.500602 14 C 2.848723 3.008584 5.879160 2.439828 3.848515 15 C 3.715535 3.808666 5.597496 2.963548 5.059275 16 C 1.737233 4.233785 7.162045 2.932703 4.268573 17 C 1.714640 6.346365 9.526143 4.977157 5.927513 18 C 2.543228 6.358952 8.775517 4.072239 5.347600 19 C 8.188873 11.582983 12.242188 7.976690 9.179309 20 C 3.982869 7.642695 9.472000 4.748937 6.060297 21 C 4.699278 8.734462 10.829104 6.071596 7.054071 22 C 6.073833 9.959782 11.624513 6.958534 7.964839 23 C 6.764683 10.225742 11.204223 6.763325 8.012095 24 C 6.297188 9.316364 9.898726 5.606863 7.152242 25 C 4.981854 7.997022 8.962342 4.468987 6.128679 26 C 5.267955 2.374889 3.627073 2.359807 3.018256 27 C 6.424965 3.624380 2.348506 2.650320 3.666057 28 C 7.595394 4.078195 1.344831 4.035970 4.683714 29 C 7.844043 3.617364 2.352949 4.949713 5.155988 30 C 6.931763 2.343705 3.610221 4.799927 4.715119 31 C 5.611394 1.354436 4.068841 3.688088 3.682705 32 H 8.006543 6.919796 6.823551 4.796577 3.125392 33 H 6.777129 3.412565 5.102232 4.320561 2.136037 34 H 4.099457 4.781287 5.739726 0.977967 3.249595 35 H 2.845804 2.292965 6.231535 3.357354 4.114174 36 H 2.448624 7.257283 10.605982 6.040936 6.851039 37 H 4.423465 8.746277 11.360617 6.574206 7.303887 38 H 6.770121 10.822130 12.673312 7.979571 8.812640 39 H 7.122452 9.755108 9.735602 5.795032 7.480346 40 H 4.926400 7.377007 7.952487 3.622009 5.632664 41 H 6.561015 4.513738 2.589565 2.251128 3.782880 42 H 8.877505 4.504722 2.597775 5.994098 6.125431 43 H 7.374144 2.555514 4.510065 5.769500 5.444259 44 H 4.150832 2.316418 6.159254 3.361929 2.072213 45 H 3.497275 3.846012 6.772770 2.721230 2.044538 46 H 4.208519 4.651718 5.471323 2.630656 5.189881 47 H 3.463533 4.388916 6.572888 3.945771 5.962624 48 H 4.611336 3.467547 4.882054 3.365594 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452402 6.445727 0.000000 9 N 9.194374 11.289702 7.632513 0.000000 10 C 1.321800 1.358184 5.749467 9.975571 0.000000 11 C 2.203547 1.322380 5.676517 11.356704 2.087242 12 C 2.434905 3.603321 3.376463 10.049191 3.473855 13 C 3.298022 4.422615 2.970499 10.011734 4.295825 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743618 6.945635 3.172191 10.364943 6.792593 16 C 4.717725 6.437403 1.305059 8.894107 5.991219 17 C 6.038455 8.044380 2.306736 7.760535 7.354155 18 C 5.252659 7.378512 1.378669 6.862473 6.560184 19 C 8.261056 10.413439 6.486665 1.163211 9.126773 20 C 5.643293 7.882907 2.462904 5.393126 6.869451 21 C 6.555247 8.806998 3.732664 4.832391 7.736154 22 C 7.280519 9.532315 4.877860 3.510302 8.354890 23 C 7.206969 9.422730 5.089866 2.592215 8.190833 24 C 6.385298 8.562184 4.252117 3.510843 7.372911 25 C 5.552190 7.754734 2.871214 4.833503 6.672217 26 C 4.023649 4.382612 4.427035 11.345403 4.659540 27 C 4.397743 4.502634 5.181921 11.509089 4.787855 28 C 5.483469 5.080330 6.531406 12.822021 5.635290 29 C 6.176077 5.530516 7.208080 13.915274 6.306260 30 C 5.916417 5.428763 6.690539 13.790251 6.208815 31 C 4.909169 4.873864 5.366007 12.571995 5.434694 32 H 2.101059 2.151169 6.370470 9.683243 1.081943 33 H 3.232410 2.149313 6.169836 12.299588 3.147114 34 H 3.262024 5.057108 1.907288 8.163256 4.409795 35 H 5.086765 6.131316 3.322083 10.947810 6.144513 36 H 6.908594 8.932537 3.350791 7.717422 8.207722 37 H 6.922036 9.124933 4.073559 5.635896 8.125418 38 H 8.110322 10.341164 5.835956 3.493200 9.152179 39 H 6.645719 8.713344 4.891956 3.494519 7.515222 40 H 5.142679 7.242194 2.525478 5.647382 6.241047 41 H 4.189149 4.576775 4.923732 10.699351 4.595947 42 H 7.123971 6.257395 8.281093 14.916244 7.131956 43 H 6.713344 6.094546 7.452685 14.704769 6.976045 44 H 3.262759 3.955173 4.085984 10.978904 4.118081 45 H 2.525161 4.187268 2.767048 9.223702 3.752557 46 H 5.647810 6.985251 2.990135 9.638228 6.683540 47 H 6.642761 7.932541 3.470417 10.546412 7.752802 48 H 6.086727 6.954824 4.179229 11.326938 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392894 1.554160 0.000000 14 C 4.798796 2.543852 1.566109 0.000000 15 C 5.901073 3.918877 2.564165 1.534455 0.000000 16 C 5.454525 2.969534 2.522582 1.504341 2.481249 17 C 7.214547 4.789583 4.817730 3.915581 4.672532 18 C 6.681037 4.387807 4.270132 3.670766 4.346685 19 C 10.394229 8.972032 8.928025 8.919940 9.263372 20 C 7.400217 5.369023 5.282800 4.933538 5.478285 21 C 8.386868 6.411930 6.528349 6.146307 6.769053 22 C 9.268994 7.492040 7.594933 7.344604 7.885184 23 C 9.275342 7.683398 7.629003 7.543366 7.934267 24 C 8.393013 6.839664 6.597885 6.599033 6.872944 25 C 7.414530 5.641167 5.342670 5.237059 5.562512 26 C 3.319216 2.518462 1.525002 2.538020 2.997932 27 C 3.752170 3.588008 2.534612 3.622773 3.664305 28 C 4.416337 4.729799 3.809706 4.770109 4.655277 29 C 4.715287 5.090103 4.354547 5.125930 5.093422 30 C 4.372149 4.400192 3.851721 4.424443 4.634134 31 C 3.676205 3.114034 2.564714 3.127941 3.614929 32 H 3.132215 4.460769 5.220246 6.637669 7.643386 33 H 1.081055 2.858712 3.601424 4.874304 5.925378 34 H 4.414058 2.665863 1.923668 2.470438 3.065845 35 H 4.906133 2.736190 2.168900 1.093366 2.154239 36 H 8.131702 5.747503 5.877023 4.951738 5.671653 37 H 8.625767 6.564998 6.820716 6.312902 7.046765 38 H 10.104117 8.352812 8.556494 8.275320 8.863557 39 H 8.645864 7.296807 6.939003 7.074724 7.214829 40 H 6.869088 5.155085 4.627015 4.613634 4.791262 41 H 4.047162 3.828715 2.726224 3.862666 3.817594 42 H 5.547978 6.138404 5.438438 6.176502 6.056728 43 H 5.013524 5.081057 4.701134 5.099705 5.346519 44 H 2.717202 1.091096 2.189654 2.811298 4.223437 45 H 3.299526 1.091278 2.177371 2.732892 4.178994 46 H 6.091282 4.227325 2.788577 2.170434 1.092466 47 H 6.849713 4.710568 3.515003 2.171270 1.092979 48 H 5.882931 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722664 3.028529 2.502845 3.717699 1.403232 22 C 5.979265 4.406289 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944585 3.764670 2.452421 2.425325 25 C 4.161927 3.764121 2.486912 3.718374 1.402648 26 C 3.865292 6.247914 5.756147 10.290467 6.763032 27 C 4.872040 7.236139 6.550307 10.519606 7.365541 28 C 6.126828 8.529491 7.903320 11.853696 8.745298 29 C 6.579275 8.992566 8.553402 12.907270 9.546596 30 C 5.875445 8.224446 7.967943 12.730926 9.097449 31 C 4.534338 6.862816 6.616154 11.491722 7.770024 32 H 6.777422 7.956295 7.073797 8.928082 7.173407 33 H 5.731561 7.623421 7.225599 11.307015 8.092838 34 H 2.423436 4.173221 3.158109 7.099991 3.772102 35 H 2.119435 4.264652 4.333174 9.802842 5.702965 36 H 3.491721 1.080604 2.216028 6.607632 2.940738 37 H 4.829018 2.741432 2.729873 4.583052 2.163398 38 H 6.866416 5.069151 4.648098 2.675473 3.408062 39 H 6.187458 5.883551 4.634032 2.675958 3.408616 40 H 3.784468 4.035282 2.687834 4.592446 2.152612 41 H 4.888042 7.130816 6.269243 9.752850 6.897611 42 H 7.643361 10.059196 9.629651 13.924253 10.616624 43 H 6.521814 8.787470 8.671939 13.627273 9.876286 44 H 3.379937 5.139755 5.008950 9.885375 6.130809 45 H 2.556611 3.927236 3.540241 8.132847 4.485819 46 H 2.766989 4.796149 4.187599 8.573794 5.083954 47 H 2.690424 4.482088 4.395353 9.435853 5.582043 48 H 3.436361 5.706845 5.403196 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036435 9.077388 9.031162 7.922432 6.712272 27 C 8.698179 9.605374 9.359121 8.136799 7.052791 28 C 10.081428 10.988595 10.717535 9.473030 8.413652 29 C 10.846777 11.853622 11.708622 10.518423 9.377611 30 C 10.332348 11.439349 11.457361 10.361716 9.131669 31 C 8.978995 10.109998 10.189821 9.146855 7.884973 32 H 7.949201 8.401146 8.133626 7.370140 6.859612 33 H 9.105790 10.072943 10.137732 9.239305 8.180723 34 H 5.103207 5.998827 5.846318 4.729853 3.535668 35 H 6.804426 8.074369 8.403194 7.546271 6.171282 36 H 2.932180 4.252793 5.275712 5.289004 4.291968 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147014 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247655 9.040221 8.662873 7.388785 6.406102 42 H 11.923842 12.919584 12.745509 11.534603 10.415787 43 H 11.065146 12.224344 12.325103 11.275009 10.012247 44 H 7.095329 8.254057 8.567344 7.791124 6.554753 45 H 5.426199 6.526832 6.825735 6.107300 4.917455 46 H 6.440702 7.428291 7.307536 6.150631 4.920060 47 H 6.779478 7.936269 8.091796 7.127115 5.814761 48 H 7.831957 8.934994 8.935015 7.822221 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382709 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627707 5.616345 6.436215 7.197911 7.207503 33 H 3.174454 3.708062 4.121943 4.109828 3.623769 34 H 3.195852 3.611653 4.996591 5.879349 5.635684 35 H 2.766260 4.044013 5.002118 5.059886 4.106801 36 H 7.302188 8.312450 9.600738 10.033387 9.220702 37 H 8.340756 9.143920 10.514542 11.166468 10.527550 38 H 10.055721 10.629374 12.014961 12.850724 12.390341 39 H 8.144573 8.173910 9.455422 10.592994 10.578288 40 H 5.893364 6.117224 7.455084 8.467726 8.313711 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871102 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937795 4.995690 4.060033 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324182 3.653413 4.731935 5.436450 5.219777 47 H 4.007325 4.726407 5.637017 5.956945 5.402397 48 H 2.666398 3.192194 3.926330 4.232130 3.842899 31 32 33 34 35 31 C 0.000000 32 H 6.471684 0.000000 33 H 3.117140 4.163191 0.000000 34 H 4.434957 5.040851 4.990939 0.000000 35 H 2.835398 7.123702 4.775465 3.474626 0.000000 36 H 7.860980 8.761016 8.544553 5.215986 5.207847 37 H 9.150471 8.404606 9.278550 5.631565 6.818172 38 H 11.044755 9.156253 10.911048 7.022318 8.942671 39 H 9.441090 7.424050 9.518107 5.019106 8.084063 40 H 7.126753 6.495203 7.597628 2.752069 5.630485 41 H 3.369654 5.280634 4.270385 3.172602 4.523829 42 H 3.390749 7.979113 4.876911 6.933496 6.066673 43 H 2.136507 7.995600 4.120277 6.556897 4.579151 44 H 2.813145 5.156259 2.673835 3.644908 2.556500 45 H 4.109433 4.603033 3.785249 2.558529 3.022948 46 H 4.246890 7.426853 6.270535 2.645875 3.063030 47 H 4.426079 8.601690 6.839891 3.874087 2.512166 48 H 3.062224 7.887441 5.749489 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312185 0.000000 38 H 4.712193 2.456501 0.000000 39 H 6.302942 4.960188 4.306942 0.000000 40 H 4.764184 4.301302 4.959132 2.472257 0.000000 41 H 8.207848 8.804113 10.085946 7.324288 5.425772 42 H 11.096137 12.249516 13.922068 11.567560 9.485559 43 H 9.734729 11.177392 13.144249 11.543593 9.235691 44 H 6.030658 7.107313 9.061353 8.306227 6.113437 45 H 4.832615 5.528814 7.345129 6.678495 4.606618 46 H 5.807067 6.876310 8.453206 6.377335 4.041533 47 H 5.372194 6.964991 8.864973 7.545802 5.158469 48 H 6.702989 8.111931 9.924028 8.087229 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566529 7.201920 6.089774 1.771802 0.000000 46 H 3.494506 6.390561 6.054322 4.766698 4.410518 47 H 4.896097 6.869981 5.981357 4.904998 4.824703 48 H 3.557328 5.128201 4.538719 4.413891 4.739010 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293410 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670958361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000042 -0.000009 0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 4 cycles NFock= 4 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 0.000000036 0.000000683 0.000000426 2 9 0.000000337 0.000001083 0.000000637 3 9 -0.000000432 0.000000363 -0.000000151 4 8 -0.000000073 -0.000000069 -0.000000345 5 7 0.000000632 0.000000071 0.000000226 6 7 0.000001077 -0.000000741 0.000000519 7 7 0.000000817 -0.000000570 0.000000222 8 7 -0.000000212 0.000000207 -0.000000017 9 7 -0.000000422 -0.000002070 -0.000001157 10 6 0.000000731 -0.000000885 0.000000165 11 6 0.000001076 0.000000063 0.000000526 12 6 0.000000558 -0.000000171 0.000000277 13 6 0.000000214 0.000000548 0.000000184 14 6 -0.000000153 0.000000512 0.000000247 15 6 -0.000000679 0.000000782 -0.000000012 16 6 -0.000000247 0.000000443 -0.000000215 17 6 0.000000069 0.000000441 -0.000000113 18 6 -0.000000310 -0.000000428 0.000000447 19 6 -0.000000305 -0.000001727 -0.000000941 20 6 -0.000000220 -0.000000387 -0.000000300 21 6 -0.000000071 -0.000000646 -0.000000517 22 6 0.000000047 -0.000001040 -0.000000583 23 6 -0.000000420 -0.000001271 -0.000000668 24 6 -0.000000542 -0.000001148 -0.000000849 25 6 -0.000000339 -0.000000729 -0.000000464 26 6 0.000000092 0.000000468 0.000000183 27 6 -0.000000086 0.000000323 -0.000000119 28 6 -0.000000394 0.000000514 0.000000246 29 6 -0.000000023 0.000000901 0.000000260 30 6 0.000000103 0.000001102 0.000000462 31 6 -0.000000090 0.000001038 0.000000508 32 1 0.000001002 -0.000001129 0.000000098 33 1 0.000000941 0.000000203 0.000000704 34 1 -0.000000350 -0.000000105 0.000000063 35 1 0.000000004 0.000001045 0.000000388 36 1 0.000000136 0.000000285 0.000000112 37 1 0.000000163 -0.000000422 -0.000000121 38 1 0.000000044 -0.000001155 -0.000000494 39 1 -0.000000627 -0.000001373 -0.000000928 40 1 -0.000000541 -0.000000671 -0.000000592 41 1 -0.000000387 0.000000099 -0.000000181 42 1 -0.000000157 0.000001042 0.000000380 43 1 0.000000172 0.000001403 0.000000731 44 1 0.000000644 0.000000472 0.000000530 45 1 0.000000490 0.000000098 0.000000466 46 1 -0.000000789 0.000000554 -0.000000240 47 1 -0.000000814 0.000001003 -0.000000032 48 1 -0.000000699 0.000000992 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000089 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= 1.55D-11 DEPred=-3.07D-11 R=-5.04D-01 Trust test=-5.04D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00269 0.00304 0.00396 0.00538 Eigenvalues --- 0.00804 0.00947 0.01234 0.01354 0.01623 Eigenvalues --- 0.01794 0.01898 0.02046 0.02067 0.02078 Eigenvalues --- 0.02128 0.02139 0.02173 0.02179 0.02184 Eigenvalues --- 0.02187 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02254 0.02260 0.02293 0.02413 Eigenvalues --- 0.02485 0.02499 0.03087 0.04596 0.04624 Eigenvalues --- 0.04885 0.05067 0.05394 0.05537 0.05592 Eigenvalues --- 0.05678 0.05956 0.06527 0.06614 0.07051 Eigenvalues --- 0.07434 0.08494 0.08535 0.09754 0.12632 Eigenvalues --- 0.14867 0.15548 0.15794 0.15914 0.15961 Eigenvalues --- 0.15998 0.16000 0.16000 0.16003 0.16011 Eigenvalues --- 0.16019 0.16053 0.16122 0.16844 0.18390 Eigenvalues --- 0.18977 0.19517 0.20732 0.22028 0.22128 Eigenvalues --- 0.22636 0.22901 0.23305 0.23387 0.23904 Eigenvalues --- 0.24177 0.24439 0.24690 0.24934 0.24987 Eigenvalues --- 0.25063 0.25314 0.25785 0.25957 0.27070 Eigenvalues --- 0.27781 0.28871 0.29373 0.29462 0.30826 Eigenvalues --- 0.32045 0.33400 0.34394 0.34462 0.34549 Eigenvalues --- 0.34624 0.34723 0.34764 0.34813 0.35328 Eigenvalues --- 0.35414 0.35455 0.35486 0.35489 0.35494 Eigenvalues --- 0.35674 0.35858 0.35967 0.36370 0.36645 Eigenvalues --- 0.39799 0.40023 0.40882 0.41681 0.42324 Eigenvalues --- 0.42882 0.44053 0.45360 0.45708 0.46567 Eigenvalues --- 0.46758 0.46819 0.47375 0.47427 0.47702 Eigenvalues --- 0.47936 0.48044 0.49011 0.51436 0.52180 Eigenvalues --- 0.52642 0.53876 0.54850 0.56775 0.59221 Eigenvalues --- 0.62624 0.67791 1.25942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.31128257D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88836726D-03 Quartic linear search produced a step of -0.64627. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 -0.00000 0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 -0.00000 0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 -0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 -0.00000 0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 -0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 -0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 -0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 -0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 -0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 0.00000 2.70043 R33 2.65172 -0.00000 -0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 0.00000 2.64923 R40 2.61950 -0.00000 -0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 -0.00000 0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85600 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1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 -0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 0.00000 1.87229 A24 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 -0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 -0.00000 -0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 -0.00000 0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 -0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 -0.00000 -0.00000 -0.00000 1.89611 A38 1.88900 -0.00000 -0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 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2.09414 A58 2.09544 0.00000 -0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 0.00000 2.09360 A60 2.09009 0.00000 -0.00000 0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 0.00000 2.09941 A63 2.10900 0.00000 -0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 -0.00000 -0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 -0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 -0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 -0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 -0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 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D101 -3.12899 0.00000 0.00000 -0.00000 0.00000 -3.12899 D102 0.01325 0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 -0.00000 0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 -0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 -0.00000 0.00000 -0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 -0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D109 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 0.00000 3.14002 D113 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 0.00000 0.00067 D116 -3.14095 -0.00000 -0.00000 0.00000 -0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 -0.00000 0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 -0.00000 0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000025 0.000004 NO Predicted change in Energy=-3.160783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979435 6.699201 2 9 0 -1.993397 10.817139 2.790046 3 9 0 2.391253 9.345360 -0.041546 4 8 0 1.083784 8.428266 4.480474 5 7 0 1.110923 11.214481 5.090746 6 7 0 2.125440 10.941161 5.939218 7 7 0 2.681434 12.650961 4.565651 8 7 0 -0.489314 7.380107 6.492300 9 7 0 3.766269 4.199842 11.972370 10 6 0 3.039740 11.827364 5.584459 11 6 0 1.459932 12.231512 4.281596 12 6 0 -0.109705 10.439033 5.114135 13 6 0 -0.053204 9.196321 4.182531 14 6 0 -1.352520 8.344487 4.379650 15 6 0 -1.369707 7.119358 3.455900 16 6 0 -1.475290 7.895658 5.810217 17 6 0 -2.183648 7.277648 8.054274 18 6 0 -0.864023 7.030412 7.772157 19 6 0 2.981165 4.681893 11.262230 20 6 0 0.123649 6.433701 8.681931 21 6 0 -0.110570 6.362936 10.063666 22 6 0 0.820034 5.787094 10.912866 23 6 0 2.016339 5.273747 10.389950 24 6 0 2.265929 5.345729 9.012313 25 6 0 1.325507 5.920977 8.171959 26 6 0 0.071780 9.645977 2.730698 27 6 0 1.188310 9.284859 1.974576 28 6 0 1.302954 9.709536 0.659563 29 6 0 0.339076 10.493224 0.044145 30 6 0 -0.779464 10.860591 0.785693 31 6 0 -0.891985 10.436124 2.099961 32 1 0 3.997235 11.884332 6.085017 33 1 0 0.802074 12.631992 3.522967 34 1 0 0.898579 7.980669 5.330049 35 1 0 -2.210884 8.979397 4.143959 36 1 0 -2.733844 7.069995 8.960843 37 1 0 -1.020665 6.776330 10.485661 38 1 0 0.630852 5.739827 11.979835 39 1 0 3.190895 4.948716 8.607881 40 1 0 1.514015 5.969836 7.105400 41 1 0 1.960967 8.672113 2.421672 42 1 0 0.462184 10.806226 -0.986530 43 1 0 -1.566008 11.471829 0.357070 44 1 0 -0.941685 11.087883 4.836115 45 1 0 -0.251792 10.115165 6.146516 46 1 0 -0.489981 6.497028 3.635538 47 1 0 -2.265064 6.519400 3.637532 48 1 0 -1.371445 7.427342 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446993 3.884315 5.610105 2.852397 0.000000 6 N 5.938593 5.186279 6.195706 3.086685 1.350502 7 N 7.633010 5.326324 5.677804 4.515628 2.192191 8 N 2.556053 5.270876 7.406147 2.760564 4.384921 9 N 9.349230 12.699506 13.141583 9.011316 10.179037 10 C 7.218857 5.844807 6.183268 4.074115 2.083198 11 C 6.596156 4.018789 5.280794 3.826973 1.345691 12 C 4.088706 3.015403 5.833691 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848516 15 C 3.715539 3.808666 5.597502 2.963546 5.059277 16 C 1.737234 4.233783 7.162047 2.932703 4.268574 17 C 1.714640 6.346360 9.526145 4.977156 5.927508 18 C 2.543228 6.358948 8.775520 4.072238 5.347599 19 C 8.188872 11.582980 12.242192 7.976690 9.179311 20 C 3.982868 7.642691 9.472002 4.748936 6.060295 21 C 4.699279 8.734445 10.829094 6.071582 7.054040 22 C 6.073834 9.959767 11.624505 6.958522 7.964812 23 C 6.764682 10.225739 11.204227 6.763325 8.012096 24 C 6.297186 9.316372 9.898742 5.606876 7.152271 25 C 4.981852 7.997032 8.962359 4.469003 6.128712 26 C 5.267954 2.374889 3.627073 2.359807 3.018253 27 C 6.424967 3.624380 2.348506 2.650321 3.666053 28 C 7.595395 4.078195 1.344831 4.035970 4.683708 29 C 7.844043 3.617364 2.352949 4.949713 5.155981 30 C 6.931761 2.343705 3.610220 4.799927 4.715112 31 C 5.611392 1.354436 4.068841 3.688089 3.682699 32 H 8.006552 6.919785 6.823513 4.796577 3.125392 33 H 6.777110 3.412554 5.102273 4.320590 2.136037 34 H 4.099457 4.781287 5.739728 0.977968 3.249600 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448625 7.257278 10.605985 6.040935 6.851033 37 H 4.423466 8.746247 11.360597 6.574182 7.303832 38 H 6.770122 10.822107 12.673297 7.979553 8.812597 39 H 7.122450 9.755126 9.735630 5.795056 7.480397 40 H 4.926396 7.377030 7.952518 3.622046 5.632728 41 H 6.561018 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125423 43 H 7.374142 2.555514 4.510065 5.769500 5.444251 44 H 4.150818 2.316420 6.159256 3.361929 2.072212 45 H 3.497273 3.846017 6.772768 2.721229 2.044539 46 H 4.208523 4.651718 5.471329 2.630653 5.189884 47 H 3.463539 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467547 4.882061 3.365592 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445736 0.000000 9 N 9.194380 11.289720 7.632513 0.000000 10 C 1.321800 1.358184 5.749477 9.975588 0.000000 11 C 2.203547 1.322380 5.676522 11.356713 2.087242 12 C 2.434906 3.603320 3.376458 10.049183 3.473855 13 C 3.298016 4.422619 2.970498 10.011732 4.295823 14 C 4.612068 5.903651 2.477588 10.051342 5.733580 15 C 5.743614 6.945640 3.172192 10.364945 6.792592 16 C 4.717732 6.437407 1.305059 8.894107 5.991225 17 C 6.038463 8.044377 2.306736 7.760534 7.354161 18 C 5.252667 7.378517 1.378669 6.862472 6.560193 19 C 8.261063 10.413456 6.486665 1.163211 9.126789 20 C 5.643300 7.882914 2.462904 5.393125 6.869463 21 C 6.555224 8.806970 3.732659 4.832392 7.736132 22 C 7.280499 9.532294 4.877857 3.510302 8.354872 23 C 7.206976 9.422744 5.089866 2.592215 8.190848 24 C 6.385335 8.562235 4.252120 3.510843 7.372962 25 C 5.552231 7.754784 2.871218 4.833503 6.672268 26 C 4.023634 4.382610 4.427035 11.345402 4.659526 27 C 4.397719 4.502636 5.181923 11.509090 4.787836 28 C 5.483443 5.080326 6.531407 12.822023 5.635266 29 C 6.176054 5.530505 7.208081 13.915275 6.306235 30 C 5.916399 5.428749 6.690539 13.790251 6.208793 31 C 4.909156 4.873854 5.366006 12.571993 5.434679 32 H 2.101058 2.151169 6.370482 9.683267 1.081943 33 H 3.232411 2.149312 6.169839 12.299595 3.147114 34 H 3.262022 5.057124 1.907288 8.163255 4.409802 35 H 5.086766 6.131312 3.322083 10.947809 6.144511 36 H 6.908603 8.932532 3.350790 7.717419 8.207729 37 H 6.921989 9.124875 4.073551 5.635897 8.125369 38 H 8.110285 10.341121 5.835952 3.493201 9.152141 39 H 6.645777 8.713424 4.891961 3.494518 7.515300 40 H 5.142752 7.242280 2.525487 5.647382 6.241132 41 H 4.189124 4.576784 4.923734 10.699353 4.595931 42 H 7.123947 6.257382 8.281095 14.916246 7.131929 43 H 6.713329 6.094528 7.452684 14.704767 6.976024 44 H 3.262763 3.955168 4.085974 10.978892 4.118081 45 H 2.525168 4.187268 2.767042 9.223689 3.752562 46 H 5.647804 6.985261 2.990137 9.638232 6.683540 47 H 6.642759 7.932545 3.470418 10.546415 7.752802 48 H 6.086719 6.954827 4.179230 11.326940 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523859 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534455 0.000000 16 C 5.454526 2.969530 2.522582 1.504341 2.481249 17 C 7.214538 4.789573 4.817727 3.915581 4.672536 18 C 6.681035 4.387798 4.270129 3.670766 4.346688 19 C 10.394237 8.972024 8.928023 8.919940 9.263375 20 C 7.400217 5.369013 5.282797 4.933538 5.478288 21 C 8.386836 6.411897 6.528332 6.146302 6.769060 22 C 9.268967 7.492011 7.594918 7.344601 7.885191 23 C 9.275348 7.683389 7.629001 7.543366 7.934270 24 C 8.393052 6.839676 6.597896 6.599037 6.872942 25 C 7.414570 5.641184 5.342683 5.237064 5.562509 26 C 3.319223 2.518462 1.525002 2.538021 2.997934 27 C 3.752184 3.588007 2.534612 3.622775 3.664310 28 C 4.416348 4.729798 3.809706 4.770110 4.655281 29 C 4.715290 5.090103 4.354547 5.125932 5.093426 30 C 4.372145 4.400193 3.851721 4.424444 4.634136 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220241 6.637670 7.643383 33 H 1.081055 2.858711 3.601439 4.874308 5.925391 34 H 4.414073 2.665860 1.923668 2.470439 3.065846 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131690 5.747494 5.877020 4.951739 5.671658 37 H 8.625706 6.564947 6.820688 6.312892 7.046775 38 H 10.104071 8.352772 8.556473 8.275314 8.863566 39 H 8.645930 7.296835 6.939024 7.074731 7.214824 40 H 6.869162 5.155126 4.627045 4.613643 4.791253 41 H 4.047181 3.828713 2.726224 3.862669 3.817599 42 H 5.547981 6.138404 5.438438 6.176504 6.056732 43 H 5.013516 5.081059 4.701134 5.099706 5.346521 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091278 2.177372 2.732895 4.178995 46 H 6.091295 4.227324 2.788576 2.170434 1.092466 47 H 6.849718 4.710568 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028533 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424896 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944581 3.764670 2.452421 2.425324 25 C 4.161930 3.764117 2.486912 3.718374 1.402648 26 C 3.865292 6.247912 5.756146 10.290467 6.763031 27 C 4.872041 7.236140 6.550308 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853698 8.745299 29 C 6.579276 8.992566 8.553402 12.907271 9.546596 30 C 5.875444 8.224444 7.967942 12.730926 9.097447 31 C 4.534337 6.862813 6.616151 11.491721 7.770021 32 H 6.777431 7.956308 7.073812 8.928106 7.173424 33 H 5.731558 7.623403 7.225593 11.307020 8.092835 34 H 2.423437 4.173220 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802841 5.702964 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883546 4.634032 2.675957 3.408616 40 H 3.784473 4.035275 2.687834 4.592446 2.152612 41 H 4.888045 7.130818 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627272 9.876284 44 H 3.379927 5.139738 5.008936 9.885364 6.130794 45 H 2.556610 3.927227 3.540231 8.132834 4.485807 46 H 2.766990 4.796155 4.187604 8.573798 5.083959 47 H 2.690425 4.482095 4.395358 9.435856 5.582048 48 H 3.436361 5.706848 5.403199 10.241529 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922444 6.712286 27 C 8.698167 9.605364 9.359122 8.136814 7.052806 28 C 10.081416 10.988585 10.717537 9.473044 8.413667 29 C 10.846764 11.853611 11.708623 10.518437 9.377626 30 C 10.332333 11.439335 11.457360 10.361727 9.131682 31 C 8.978979 10.109984 10.189819 9.146865 7.884985 32 H 7.949185 8.401134 8.133649 7.370198 6.859669 33 H 9.105753 10.072912 10.137735 9.239341 8.180760 34 H 5.103193 5.998816 5.846317 4.729865 3.535683 35 H 6.804419 8.074364 8.403194 7.546275 6.171287 36 H 2.932187 4.252796 5.275709 5.288996 4.291959 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247645 9.040212 8.662876 7.388801 6.406119 42 H 11.923830 12.919573 12.745510 11.534617 10.415801 43 H 11.065130 12.224330 12.325101 11.275020 10.012258 44 H 7.095292 8.254024 8.567331 7.791132 6.554764 45 H 5.426162 6.526799 6.825722 6.107310 4.917469 46 H 6.440712 7.428301 7.307541 6.150629 4.920056 47 H 6.779493 7.936283 8.091799 7.127108 5.814752 48 H 7.831962 8.935000 8.935018 7.822220 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627689 5.616319 6.436182 7.197878 7.207477 33 H 3.174477 3.708098 4.121979 4.109854 3.623781 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302187 8.312451 9.600739 10.033387 9.220700 37 H 8.340729 9.143897 10.514519 11.166443 10.527523 38 H 10.055700 10.629356 12.014944 12.850705 12.390320 39 H 8.144595 8.173935 9.455448 10.593018 10.578310 40 H 5.893393 6.117256 7.455114 8.467754 8.313737 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937797 4.995693 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324183 3.653417 4.731940 5.436453 5.219780 47 H 4.007327 4.726412 5.637022 5.956950 5.402400 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471665 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040856 4.990958 0.000000 35 H 2.835397 7.123700 4.775458 3.474626 0.000000 36 H 7.860978 8.761031 8.544532 5.215985 5.207848 37 H 9.150443 8.404563 9.278484 5.631542 6.818160 38 H 11.044734 9.156220 10.910998 7.022301 8.942663 39 H 9.441111 7.424137 9.518170 5.019127 8.084071 40 H 7.126780 6.495293 7.597698 2.752105 5.630494 41 H 3.369654 5.280610 4.270424 3.172604 4.523830 42 H 3.390749 7.979077 4.876936 6.933497 6.066672 43 H 2.136507 7.995575 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673822 3.644903 2.556494 45 H 4.109436 4.603039 3.785242 2.558524 3.022953 46 H 4.246891 7.426851 6.270555 2.645876 3.063030 47 H 4.426081 8.601690 6.839900 3.874088 2.512167 48 H 3.062226 7.887433 5.749506 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302931 4.960188 4.306941 0.000000 40 H 4.764171 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804092 10.085930 7.324315 5.425807 42 H 11.096137 12.249492 13.922050 11.567585 9.485587 43 H 9.734726 11.177364 13.144227 11.543614 9.235715 44 H 6.030642 7.107256 9.061308 8.306251 6.113470 45 H 4.832606 5.528758 7.345084 6.678519 4.606657 46 H 5.807073 6.876323 8.453219 6.377328 4.041520 47 H 5.372202 6.965013 8.864992 7.545787 5.158447 48 H 6.702993 8.111937 9.924035 8.087227 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482284 5.996113 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766694 4.410517 47 H 4.896102 6.869986 5.981359 4.904994 4.824705 48 H 3.557333 5.128206 4.538722 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670237524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-88992.chk" B after Tr= 0.000007 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000033 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3109. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3137 1508. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000061 0.000000704 0.000000344 2 9 0.000000288 0.000001113 0.000000705 3 9 -0.000000470 0.000000348 -0.000000102 4 8 -0.000000129 -0.000000052 -0.000000059 5 7 0.000000664 -0.000000155 0.000000370 6 7 0.000000790 -0.000000605 0.000000250 7 7 0.000001027 -0.000000573 0.000000462 8 7 -0.000000145 0.000000033 -0.000000102 9 7 -0.000000437 -0.000002046 -0.000001170 10 6 0.000000940 -0.000000716 0.000000147 11 6 0.000000999 -0.000000070 0.000000416 12 6 0.000000475 0.000000150 0.000000360 13 6 0.000000037 0.000000284 0.000000153 14 6 -0.000000149 0.000000669 0.000000194 15 6 -0.000000661 0.000000810 -0.000000028 16 6 -0.000000218 0.000000476 0.000000056 17 6 -0.000000045 0.000000304 0.000000118 18 6 -0.000000210 -0.000000074 -0.000000034 19 6 -0.000000269 -0.000001773 -0.000000888 20 6 -0.000000183 -0.000000474 -0.000000297 21 6 -0.000000069 -0.000000671 -0.000000303 22 6 -0.000000158 -0.000001012 -0.000000516 23 6 -0.000000317 -0.000001297 -0.000000761 24 6 -0.000000448 -0.000001143 -0.000000823 25 6 -0.000000378 -0.000000694 -0.000000577 26 6 -0.000000050 0.000000548 0.000000211 27 6 -0.000000190 0.000000337 -0.000000018 28 6 -0.000000269 0.000000541 0.000000050 29 6 -0.000000111 0.000000896 0.000000347 30 6 0.000000098 0.000001093 0.000000508 31 6 0.000000149 0.000000907 0.000000439 32 1 0.000001001 -0.000001147 0.000000104 33 1 0.000000909 0.000000193 0.000000627 34 1 -0.000000194 -0.000000111 -0.000000187 35 1 -0.000000024 0.000000955 0.000000394 36 1 0.000000048 0.000000297 0.000000115 37 1 0.000000143 -0.000000460 -0.000000130 38 1 0.000000027 -0.000001174 -0.000000489 39 1 -0.000000605 -0.000001345 -0.000000958 40 1 -0.000000519 -0.000000619 -0.000000577 41 1 -0.000000340 0.000000055 -0.000000175 42 1 -0.000000157 0.000001042 0.000000374 43 1 0.000000197 0.000001391 0.000000732 44 1 0.000000645 0.000000483 0.000000588 45 1 0.000000526 0.000000017 0.000000358 46 1 -0.000000797 0.000000537 -0.000000236 47 1 -0.000000791 0.000001039 -0.000000014 48 1 -0.000000689 0.000000990 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000021 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= 1.77D-11 DEPred=-3.16D-11 R=-5.61D-01 Trust test=-5.61D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00260 0.00306 0.00395 0.00555 Eigenvalues --- 0.00799 0.00942 0.01203 0.01375 0.01619 Eigenvalues --- 0.01795 0.01896 0.02045 0.02068 0.02079 Eigenvalues --- 0.02128 0.02139 0.02173 0.02178 0.02183 Eigenvalues --- 0.02187 0.02202 0.02208 0.02213 0.02228 Eigenvalues --- 0.02236 0.02253 0.02260 0.02294 0.02408 Eigenvalues --- 0.02485 0.02498 0.03084 0.04590 0.04629 Eigenvalues --- 0.04855 0.05064 0.05406 0.05537 0.05590 Eigenvalues --- 0.05706 0.05949 0.06502 0.06619 0.07052 Eigenvalues --- 0.07438 0.08501 0.08537 0.09754 0.12632 Eigenvalues --- 0.14916 0.15542 0.15781 0.15906 0.15956 Eigenvalues --- 0.15998 0.15999 0.16000 0.16003 0.16011 Eigenvalues --- 0.16019 0.16055 0.16129 0.16850 0.18347 Eigenvalues --- 0.18909 0.19475 0.20620 0.22021 0.22081 Eigenvalues --- 0.22574 0.22907 0.23318 0.23385 0.23911 Eigenvalues --- 0.24188 0.24419 0.24691 0.24930 0.24984 Eigenvalues --- 0.25061 0.25315 0.25788 0.25960 0.27089 Eigenvalues --- 0.27730 0.28918 0.29380 0.29494 0.30854 Eigenvalues --- 0.32052 0.33430 0.34395 0.34466 0.34548 Eigenvalues --- 0.34619 0.34730 0.34780 0.34816 0.35327 Eigenvalues --- 0.35414 0.35455 0.35488 0.35490 0.35494 Eigenvalues --- 0.35675 0.35867 0.35965 0.36372 0.36666 Eigenvalues --- 0.39785 0.40010 0.40908 0.41686 0.42316 Eigenvalues --- 0.42860 0.44036 0.45367 0.45667 0.46573 Eigenvalues --- 0.46748 0.46813 0.47361 0.47454 0.47720 Eigenvalues --- 0.47938 0.48030 0.49028 0.51379 0.52128 Eigenvalues --- 0.52639 0.53866 0.54845 0.56743 0.59239 Eigenvalues --- 0.62772 0.67745 1.25927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.42815056D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91286520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 -0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 -0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10541 0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 -0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28181 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.976101D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979443 6.699204 2 9 0 -1.993399 10.817137 2.790044 3 9 0 2.391252 9.345360 -0.041547 4 8 0 1.083785 8.428268 4.480474 5 7 0 1.110922 11.214482 5.090746 6 7 0 2.125435 10.941165 5.939225 7 7 0 2.681436 12.650958 4.565652 8 7 0 -0.489313 7.380107 6.492300 9 7 0 3.766268 4.199836 11.972369 10 6 0 3.039737 11.827366 5.584465 11 6 0 1.459936 12.231509 4.281593 12 6 0 -0.109707 10.439035 5.114133 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352519 8.344487 4.379650 15 6 0 -1.369706 7.119357 3.455902 16 6 0 -1.475289 7.895660 5.810218 17 6 0 -2.183645 7.277656 8.054277 18 6 0 -0.864021 7.030415 7.772158 19 6 0 2.981165 4.681888 11.262229 20 6 0 0.123650 6.433702 8.681932 21 6 0 -0.110571 6.362931 10.063667 22 6 0 0.820032 5.787087 10.912865 23 6 0 2.016339 5.273744 10.389950 24 6 0 2.265931 5.345732 9.012313 25 6 0 1.325510 5.920982 8.171960 26 6 0 0.071780 9.645977 2.730696 27 6 0 1.188310 9.284859 1.974575 28 6 0 1.302953 9.709536 0.659561 29 6 0 0.339074 10.493222 0.044142 30 6 0 -0.779466 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997230 11.884336 6.085028 33 1 0 0.802081 12.631986 3.522959 34 1 0 0.898579 7.980671 5.330049 35 1 0 -2.210884 8.979396 4.143959 36 1 0 -2.733841 7.070007 8.960847 37 1 0 -1.020668 6.776321 10.485661 38 1 0 0.630848 5.739815 11.979834 39 1 0 3.190898 4.948721 8.607881 40 1 0 1.514019 5.969845 7.105402 41 1 0 1.960967 8.672114 2.421671 42 1 0 0.462181 10.806224 -0.986532 43 1 0 -1.566011 11.471826 0.357068 44 1 0 -0.941686 11.087884 4.836111 45 1 0 -0.251796 10.115167 6.146513 46 1 0 -0.489980 6.497027 3.635540 47 1 0 -2.265063 6.519400 3.637534 48 1 0 -1.371444 7.427340 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795749 0.000000 5 N 5.446986 3.884317 5.610107 2.852395 0.000000 6 N 5.938583 5.186281 6.195715 3.086687 1.350502 7 N 7.633004 5.326328 5.677806 4.515624 2.192191 8 N 2.556053 5.270877 7.406148 2.760565 4.384922 9 N 9.349231 12.699509 13.141586 9.011318 10.179041 10 C 7.218848 5.844811 6.183277 4.074115 2.083198 11 C 6.596151 4.018792 5.280791 3.826969 1.345691 12 C 4.088701 3.015402 5.833692 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808666 5.597503 2.963547 5.059277 16 C 1.737234 4.233783 7.162048 2.932703 4.268573 17 C 1.714640 6.346358 9.526146 4.977155 5.927503 18 C 2.543228 6.358948 8.775521 4.072238 5.347597 19 C 8.188873 11.582982 12.242194 7.976692 9.179314 20 C 3.982869 7.642692 9.472004 4.748937 6.060295 21 C 4.699278 8.734448 10.829097 6.071585 7.054044 22 C 6.073834 9.959770 11.624508 6.958524 7.964817 23 C 6.764682 10.225741 11.204229 6.763326 8.012098 24 C 6.297186 9.316372 9.898743 5.606876 7.152270 25 C 4.981853 7.997031 8.962359 4.469003 6.128709 26 C 5.267953 2.374889 3.627073 2.359808 3.018255 27 C 6.424966 3.624380 2.348506 2.650322 3.666055 28 C 7.595395 4.078195 1.344831 4.035971 4.683710 29 C 7.844042 3.617364 2.352948 4.949714 5.155984 30 C 6.931759 2.343705 3.610220 4.799928 4.715114 31 C 5.611390 1.354436 4.068841 3.688089 3.682701 32 H 8.006542 6.919788 6.823525 4.796578 3.125392 33 H 6.777108 3.412558 5.102262 4.320583 2.136037 34 H 4.099455 4.781286 5.739729 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357353 4.114171 36 H 2.448624 7.257276 10.605985 6.040934 6.851026 37 H 4.423466 8.746252 11.360602 6.574186 7.303839 38 H 6.770122 10.822111 12.673302 7.979556 8.812603 39 H 7.122450 9.755125 9.735629 5.795055 7.480395 40 H 4.926397 7.377027 7.952517 3.622042 5.632721 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877504 4.504722 2.597775 5.994099 6.125426 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150815 2.316419 6.159255 3.361929 2.072212 45 H 3.497264 3.846015 6.772769 2.721229 2.044539 46 H 4.208526 4.651718 5.471331 2.630654 5.189884 47 H 3.463543 4.388916 6.572896 3.945770 5.962625 48 H 4.611341 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445735 0.000000 9 N 9.194383 11.289720 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975589 0.000000 11 C 2.203547 1.322380 5.676522 11.356716 2.087242 12 C 2.434906 3.603320 3.376460 10.049188 3.473855 13 C 3.298018 4.422618 2.970499 10.011735 4.295824 14 C 4.612068 5.903650 2.477588 10.051343 5.733580 15 C 5.743616 6.945640 3.172191 10.364943 6.792593 16 C 4.717728 6.437404 1.305059 8.894107 5.991222 17 C 6.038453 8.044371 2.306736 7.760534 7.354152 18 C 5.252662 7.378514 1.378669 6.862472 6.560188 19 C 8.261065 10.413456 6.486666 1.163211 9.126790 20 C 5.643298 7.882912 2.462904 5.393126 6.869459 21 C 6.555225 8.806972 3.732661 4.832392 7.736132 22 C 7.280501 9.532296 4.877858 3.510302 8.354873 23 C 7.206977 9.422743 5.089866 2.592215 8.190848 24 C 6.385334 8.562230 4.252119 3.510843 7.372957 25 C 5.552227 7.754778 2.871217 4.833503 6.672262 26 C 4.023639 4.382612 4.427037 11.345405 4.659531 27 C 4.397727 4.502637 5.181924 11.509093 4.787843 28 C 5.483451 5.080328 6.531409 12.822026 5.635274 29 C 6.176061 5.530510 7.208082 13.915278 6.306243 30 C 5.916405 5.428754 6.690540 13.790253 6.208800 31 C 4.909161 4.873858 5.366007 12.571996 5.434684 32 H 2.101058 2.151168 6.370480 9.683268 1.081943 33 H 3.232411 2.149312 6.169839 12.299597 3.147114 34 H 3.262023 5.057120 1.907289 8.163258 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908591 8.932524 3.350790 7.717420 8.207717 37 H 6.921992 9.124880 4.073553 5.635897 8.125371 38 H 8.110289 10.341126 5.835953 3.493201 9.152145 39 H 6.645775 8.713416 4.891960 3.494518 7.515294 40 H 5.142745 7.242270 2.525485 5.647382 6.241123 41 H 4.189132 4.576782 4.923736 10.699356 4.595936 42 H 7.123955 6.257387 8.281096 14.916249 7.131938 43 H 6.713334 6.094534 7.452685 14.704770 6.976031 44 H 3.262762 3.955169 4.085978 10.978899 4.118081 45 H 2.525167 4.187268 2.767044 9.223696 3.752561 46 H 5.647807 6.985260 2.990135 9.638229 6.683542 47 H 6.642760 7.932545 3.470416 10.546412 7.752803 48 H 6.086722 6.954828 4.179229 11.326939 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392900 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901080 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789570 4.817726 3.915582 4.672538 18 C 6.681034 4.387799 4.270130 3.670766 4.346688 19 C 10.394239 8.972029 8.928026 8.919941 9.263373 20 C 7.400217 5.369016 5.282799 4.933538 5.478287 21 C 8.386840 6.411903 6.528336 6.146303 6.769059 22 C 9.268972 7.492017 7.594922 7.344602 7.885189 23 C 9.275350 7.683394 7.629003 7.543366 7.934268 24 C 8.393049 6.839678 6.597896 6.599036 6.872940 25 C 7.414566 5.641184 5.342683 5.237063 5.562508 26 C 3.319223 2.518462 1.525002 2.538021 2.997934 27 C 3.752181 3.588007 2.534612 3.622775 3.664310 28 C 4.416346 4.729798 3.809706 4.770111 4.655282 29 C 4.715290 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220243 6.637670 7.643385 33 H 1.081055 2.858711 3.601435 4.874307 5.925389 34 H 4.414069 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131685 5.747490 5.877019 4.951739 5.671660 37 H 8.625714 6.564955 6.820693 6.312895 7.046774 38 H 10.104078 8.352780 8.556478 8.275316 8.863564 39 H 8.645924 7.296835 6.939023 7.074730 7.214822 40 H 6.869153 5.155123 4.627042 4.613642 4.791252 41 H 4.047177 3.828714 2.726225 3.862669 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056733 43 H 5.013519 5.081058 4.701134 5.099705 5.346521 44 H 2.717196 1.091096 2.189653 2.811293 4.223433 45 H 3.299524 1.091279 2.177372 2.732893 4.178994 46 H 6.091293 4.227324 2.788577 2.170434 1.092466 47 H 6.849717 4.710567 3.515004 2.171271 1.092979 48 H 5.882939 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290469 6.763032 27 C 4.872042 7.236140 6.550309 10.519610 7.365544 28 C 6.126830 8.529492 7.903323 11.853700 8.745300 29 C 6.579276 8.992565 8.553403 12.907274 9.546597 30 C 5.875444 8.224443 7.967942 12.730928 9.097448 31 C 4.534337 6.862812 6.616152 11.491723 7.770022 32 H 6.777428 7.956297 7.073805 8.928105 7.173419 33 H 5.731558 7.623402 7.225593 11.307023 8.092836 34 H 2.423436 4.173219 3.158108 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607629 2.940737 37 H 4.829013 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897615 42 H 7.643362 10.059196 9.629652 13.924256 10.616626 43 H 6.521813 8.787466 8.671937 13.627274 9.876285 44 H 3.379928 5.139737 5.008939 9.885370 6.130798 45 H 2.556608 3.927222 3.540231 8.132841 4.485810 46 H 2.766990 4.796157 4.187603 8.573795 5.083958 47 H 2.690425 4.482097 4.395358 9.435853 5.582046 48 H 3.436361 5.706850 5.403199 10.241528 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036423 9.077379 9.031163 7.922444 6.712286 27 C 8.698170 9.605367 9.359125 8.136814 7.052806 28 C 10.081420 10.988588 10.717539 9.473045 8.413667 29 C 10.846767 11.853614 11.708625 10.518437 9.377626 30 C 10.332337 11.439339 11.457362 10.361727 9.131682 31 C 8.978983 10.109988 10.189821 9.146866 7.884984 32 H 7.949183 8.401134 8.133646 7.370193 6.859662 33 H 9.105759 10.072918 10.137737 9.239338 8.180756 34 H 5.103196 5.998819 5.846319 4.729865 3.535682 35 H 6.804421 8.074366 8.403194 7.546274 6.171286 36 H 2.932185 4.252796 5.275709 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247648 9.040216 8.662878 7.388802 6.406119 42 H 11.923833 12.919576 12.745512 11.534617 10.415801 43 H 11.065133 12.224333 12.325103 11.275020 10.012258 44 H 7.095299 8.254032 8.567337 7.791135 6.554765 45 H 5.426169 6.526806 6.825728 6.107313 4.917470 46 H 6.440710 7.428298 7.307538 6.150627 4.920055 47 H 6.779491 7.936280 8.091797 7.127106 5.814751 48 H 7.831961 8.934998 8.935016 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616328 6.436193 7.197889 7.207486 33 H 3.174472 3.708089 4.121970 4.109848 3.623779 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312451 9.600738 10.033386 9.220698 37 H 8.340734 9.143901 10.514524 11.166448 10.527528 38 H 10.055705 10.629360 12.014948 12.850710 12.390324 39 H 8.144594 8.173935 9.455448 10.593017 10.578309 40 H 5.893390 6.117253 7.455112 8.467752 8.313735 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324184 3.653419 4.731942 5.436455 5.219781 47 H 4.007327 4.726413 5.637023 5.956950 5.402401 48 H 2.666402 3.192200 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860976 8.761017 8.544530 5.215984 5.207847 37 H 9.150448 8.404563 9.278494 5.631546 6.818163 38 H 11.044738 9.156221 10.911007 7.022304 8.942665 39 H 9.441110 7.424130 9.518163 5.019127 8.084070 40 H 7.126777 6.495283 7.597689 2.752102 5.630492 41 H 3.369654 5.280618 4.270414 3.172605 4.523830 42 H 3.390749 7.979089 4.876930 6.933497 6.066672 43 H 2.136507 7.995583 4.120279 6.556898 4.579149 44 H 2.813146 5.156260 2.673825 3.644904 2.556494 45 H 4.109435 4.603038 3.785244 2.558525 3.022950 46 H 4.246892 7.426853 6.270552 2.645875 3.063030 47 H 4.426081 8.601690 6.839899 3.874087 2.512167 48 H 3.062227 7.887437 5.749504 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207850 8.804097 10.085934 7.324315 5.425805 42 H 11.096136 12.249497 13.922054 11.567584 9.485585 43 H 9.734724 11.177368 13.144231 11.543613 9.235713 44 H 6.030639 7.107266 9.061318 8.306252 6.113468 45 H 4.832600 5.528766 7.345093 6.678520 4.606654 46 H 5.807075 6.876322 8.453216 6.377327 4.041519 47 H 5.372205 6.965010 8.864988 7.545786 5.158447 48 H 6.702995 8.111937 9.924033 8.087225 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566528 7.201921 6.089776 1.771802 0.000000 46 H 3.494513 6.390566 6.054324 4.766695 4.410517 47 H 4.896104 6.869986 5.981359 4.904994 4.824703 48 H 3.557334 5.128207 4.538723 4.413889 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669533394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000009 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2036 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2783 384. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 2 cycles NFock= 2 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 0.000000006 0.000000707 0.000000326 2 9 0.000000291 0.000001114 0.000000669 3 9 -0.000000431 0.000000330 -0.000000132 4 8 -0.000000154 -0.000000025 -0.000000170 5 7 0.000000664 -0.000000264 0.000000428 6 7 0.000000736 -0.000000572 0.000000150 7 7 0.000001152 -0.000000542 0.000000470 8 7 -0.000000248 0.000000130 -0.000000256 9 7 -0.000000421 -0.000002051 -0.000001159 10 6 0.000000938 -0.000000724 0.000000137 11 6 0.000000892 -0.000000088 0.000000497 12 6 0.000000499 0.000000203 0.000000352 13 6 0.000000036 0.000000355 0.000000159 14 6 -0.000000233 0.000000597 0.000000215 15 6 -0.000000639 0.000000840 -0.000000005 16 6 -0.000000054 0.000000432 0.000000200 17 6 -0.000000134 0.000000315 0.000000105 18 6 -0.000000129 -0.000000019 -0.000000164 19 6 -0.000000473 -0.000001654 -0.000001073 20 6 -0.000000157 -0.000000502 -0.000000288 21 6 -0.000000040 -0.000000650 -0.000000201 22 6 0.000000018 -0.000001090 -0.000000559 23 6 -0.000000286 -0.000001315 -0.000000691 24 6 -0.000000473 -0.000001152 -0.000000670 25 6 -0.000000316 -0.000000780 -0.000000607 26 6 -0.000000042 0.000000538 0.000000251 27 6 -0.000000244 0.000000339 0.000000059 28 6 -0.000000278 0.000000550 0.000000057 29 6 -0.000000132 0.000000912 0.000000344 30 6 0.000000072 0.000001091 0.000000571 31 6 0.000000198 0.000000887 0.000000411 32 1 0.000001018 -0.000001151 0.000000100 33 1 0.000000891 0.000000208 0.000000612 34 1 -0.000000146 -0.000000173 -0.000000125 35 1 -0.000000028 0.000000924 0.000000400 36 1 0.000000016 0.000000260 0.000000159 37 1 0.000000128 -0.000000444 -0.000000133 38 1 0.000000020 -0.000001155 -0.000000523 39 1 -0.000000639 -0.000001336 -0.000000963 40 1 -0.000000534 -0.000000613 -0.000000580 41 1 -0.000000325 0.000000035 -0.000000167 42 1 -0.000000151 0.000001041 0.000000366 43 1 0.000000202 0.000001390 0.000000730 44 1 0.000000658 0.000000457 0.000000617 45 1 0.000000550 0.000000080 0.000000317 46 1 -0.000000805 0.000000541 -0.000000242 47 1 -0.000000785 0.000001036 -0.000000021 48 1 -0.000000689 0.000000989 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000031 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 Trust test= 0.00D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00266 0.00304 0.00395 0.00544 Eigenvalues --- 0.00803 0.00943 0.01217 0.01363 0.01621 Eigenvalues --- 0.01795 0.01898 0.02046 0.02067 0.02078 Eigenvalues --- 0.02129 0.02139 0.02173 0.02178 0.02183 Eigenvalues --- 0.02186 0.02202 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02253 0.02260 0.02294 0.02408 Eigenvalues --- 0.02484 0.02499 0.03087 0.04585 0.04629 Eigenvalues --- 0.04875 0.05067 0.05405 0.05537 0.05589 Eigenvalues --- 0.05708 0.05956 0.06478 0.06625 0.07047 Eigenvalues --- 0.07442 0.08494 0.08539 0.09771 0.12627 Eigenvalues --- 0.14911 0.15533 0.15788 0.15901 0.15957 Eigenvalues --- 0.15998 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.16020 0.16058 0.16129 0.16856 0.18388 Eigenvalues --- 0.18885 0.19454 0.20647 0.22027 0.22088 Eigenvalues --- 0.22579 0.22906 0.23304 0.23382 0.23898 Eigenvalues --- 0.24177 0.24429 0.24695 0.24927 0.24984 Eigenvalues --- 0.25061 0.25285 0.25790 0.25954 0.27083 Eigenvalues --- 0.27704 0.28899 0.29383 0.29487 0.30856 Eigenvalues --- 0.32084 0.33447 0.34405 0.34468 0.34546 Eigenvalues --- 0.34616 0.34733 0.34787 0.34819 0.35328 Eigenvalues --- 0.35414 0.35456 0.35489 0.35491 0.35496 Eigenvalues --- 0.35676 0.35869 0.35965 0.36373 0.36681 Eigenvalues --- 0.39781 0.40054 0.40856 0.41690 0.42323 Eigenvalues --- 0.42862 0.44032 0.45369 0.45709 0.46583 Eigenvalues --- 0.46762 0.46816 0.47344 0.47478 0.47730 Eigenvalues --- 0.47941 0.48028 0.49037 0.51364 0.52122 Eigenvalues --- 0.52650 0.53847 0.54839 0.56631 0.59225 Eigenvalues --- 0.62816 0.67718 1.25927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.26598904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90685324D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 -0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 -0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 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D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-4.281627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979433 6.699199 2 9 0 -1.993398 10.817137 2.790046 3 9 0 2.391257 9.345367 -0.041543 4 8 0 1.083784 8.428263 4.480472 5 7 0 1.110919 11.214479 5.090749 6 7 0 2.125439 10.941156 5.939218 7 7 0 2.681426 12.650964 4.565658 8 7 0 -0.489315 7.380102 6.492296 9 7 0 3.766270 4.199848 11.972372 10 6 0 3.039737 11.827363 5.584461 11 6 0 1.459925 12.231515 4.281604 12 6 0 -0.109707 10.439028 5.114137 13 6 0 -0.053204 9.196318 4.182530 14 6 0 -1.352520 8.344483 4.379647 15 6 0 -1.369705 7.119355 3.455896 16 6 0 -1.475291 7.895653 5.810214 17 6 0 -2.183647 7.277648 8.054272 18 6 0 -0.864023 7.030410 7.772154 19 6 0 2.981166 4.681897 11.262231 20 6 0 0.123650 6.433701 8.681930 21 6 0 -0.110561 6.362955 10.063667 22 6 0 0.820043 5.787115 10.912868 23 6 0 2.016340 5.273749 10.389950 24 6 0 2.265921 5.345712 9.012310 25 6 0 1.325500 5.920959 8.171956 26 6 0 0.071781 9.645977 2.730698 27 6 0 1.188312 9.284861 1.974577 28 6 0 1.302957 9.709542 0.659564 29 6 0 0.339079 10.493230 0.044147 30 6 0 -0.779461 10.860595 0.785695 31 6 0 -0.891984 10.436125 2.099962 32 1 0 3.997233 11.884330 6.085017 33 1 0 0.802064 12.631997 3.522979 34 1 0 0.898579 7.980664 5.330046 35 1 0 -2.210884 8.979392 4.143956 36 1 0 -2.733843 7.069997 8.960843 37 1 0 -1.020649 6.776364 10.485662 38 1 0 0.630868 5.739863 11.979838 39 1 0 3.190880 4.948684 8.607877 40 1 0 1.514001 5.969804 7.105395 41 1 0 1.960968 8.672115 2.421672 42 1 0 0.462188 10.806235 -0.986527 43 1 0 -1.566006 11.471833 0.357072 44 1 0 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6.346358 9.526145 4.977155 5.927502 18 C 2.543228 6.358946 8.775520 4.072237 5.347594 19 C 8.188872 11.582978 12.242192 7.976689 9.179305 20 C 3.982868 7.642689 9.472002 4.748935 6.060290 21 C 4.699279 8.734437 10.829089 6.071575 7.054021 22 C 6.073834 9.959760 11.624500 6.958515 7.964795 23 C 6.764682 10.225737 11.204227 6.763324 8.012090 24 C 6.297185 9.316376 9.898748 5.606882 7.152279 25 C 4.981852 7.997037 8.962365 4.469010 6.128721 26 C 5.267953 2.374889 3.627073 2.359807 3.018252 27 C 6.424966 3.624380 2.348506 2.650320 3.666052 28 C 7.595395 4.078195 1.344831 4.035969 4.683707 29 C 7.844043 3.617364 2.352949 4.949713 5.155980 30 C 6.931760 2.343705 3.610220 4.799927 4.715110 31 C 5.611390 1.354436 4.068841 3.688089 3.682698 32 H 8.006549 6.919782 6.823506 4.796577 3.125392 33 H 6.777103 3.412552 5.102283 4.320595 2.136037 34 H 4.099457 4.781287 5.739728 0.977968 3.249601 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448625 7.257276 10.605985 6.040934 6.851025 37 H 4.423466 8.746233 11.360587 6.574171 7.303803 38 H 6.770123 10.822096 12.673289 7.979544 8.812572 39 H 7.122449 9.755134 9.735641 5.795067 7.480415 40 H 4.926395 7.377040 7.952530 3.622061 5.632752 41 H 6.561017 4.513738 2.589565 2.251127 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125422 43 H 7.374141 2.555514 4.510065 5.769500 5.444250 44 H 4.150811 2.316422 6.159257 3.361929 2.072212 45 H 3.497267 3.846019 6.772767 2.721228 2.044539 46 H 4.208526 4.651719 5.471332 2.630653 5.189885 47 H 3.463544 4.388918 6.572896 3.945770 5.962626 48 H 4.611341 3.467549 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445737 0.000000 9 N 9.194374 11.289715 7.632513 0.000000 10 C 1.321800 1.358184 5.749478 9.975583 0.000000 11 C 2.203547 1.322380 5.676522 11.356708 2.087242 12 C 2.434907 3.603320 3.376455 10.049177 3.473856 13 C 3.298015 4.422621 2.970497 10.011730 4.295822 14 C 4.612068 5.903652 2.477587 10.051342 5.733581 15 C 5.743613 6.945642 3.172192 10.364947 6.792592 16 C 4.717732 6.437407 1.305059 8.894107 5.991226 17 C 6.038458 8.044370 2.306736 7.760533 7.354156 18 C 5.252664 7.378513 1.378669 6.862472 6.560190 19 C 8.261057 10.413451 6.486665 1.163211 9.126784 20 C 5.643295 7.882910 2.462904 5.393125 6.869459 21 C 6.555205 8.806950 3.732658 4.832391 7.736112 22 C 7.280481 9.532274 4.877856 3.510302 8.354853 23 C 7.206970 9.422739 5.089866 2.592215 8.190843 24 C 6.385345 8.562247 4.252122 3.510843 7.372974 25 C 5.552242 7.754798 2.871220 4.833503 6.672281 26 C 4.023631 4.382611 4.427035 11.345401 4.659525 27 C 4.397715 4.502638 5.181923 11.509089 4.787834 28 C 5.483438 5.080326 6.531408 12.822022 5.635262 29 C 6.176049 5.530504 7.208081 13.915274 6.306230 30 C 5.916396 5.428747 6.690539 13.790249 6.208789 31 C 4.909153 4.873852 5.366006 12.571991 5.434676 32 H 2.101058 2.151168 6.370483 9.683262 1.081943 33 H 3.232411 2.149312 6.169839 12.299590 3.147114 34 H 3.262022 5.057127 1.907288 8.163254 4.409804 35 H 5.086766 6.131311 3.322082 10.947809 6.144511 36 H 6.908597 8.932524 3.350790 7.717418 8.207722 37 H 6.921960 9.124842 4.073548 5.635897 8.125337 38 H 8.110258 10.341092 5.835950 3.493200 9.152112 39 H 6.645797 8.713449 4.891964 3.494518 7.515325 40 H 5.142779 7.242310 2.525491 5.647382 6.241163 41 H 4.189120 4.576787 4.923734 10.699353 4.595929 42 H 7.123942 6.257380 8.281095 14.916245 7.131923 43 H 6.713325 6.094524 7.452684 14.704766 6.976020 44 H 3.262763 3.955167 4.085971 10.978885 4.118082 45 H 2.525170 4.187267 2.767039 9.223682 3.752562 46 H 5.647803 6.985265 2.990137 9.638234 6.683541 47 H 6.642759 7.932547 3.470419 10.546418 7.752803 48 H 6.086718 6.954829 4.179229 11.326942 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534455 0.000000 16 C 5.454525 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789566 4.817725 3.915582 4.672539 18 C 6.681031 4.387793 4.270128 3.670766 4.346690 19 C 10.394232 8.972018 8.928021 8.919940 9.263377 20 C 7.400213 5.369008 5.282795 4.933538 5.478290 21 C 8.386816 6.411881 6.528324 6.146300 6.769064 22 C 9.268949 7.491996 7.594911 7.344599 7.885194 23 C 9.275343 7.683383 7.628999 7.543366 7.934272 24 C 8.393062 6.839680 6.597900 6.599038 6.872942 25 C 7.414582 5.641189 5.342688 5.237066 5.562509 26 C 3.319226 2.518462 1.525002 2.538022 2.997935 27 C 3.752188 3.588007 2.534612 3.622775 3.664311 28 C 4.416351 4.729798 3.809706 4.770111 4.655283 29 C 4.715291 5.090103 4.354547 5.125933 5.093428 30 C 4.372145 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114036 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220240 6.637670 7.643382 33 H 1.081055 2.858711 3.601442 4.874310 5.925395 34 H 4.414076 2.665860 1.923668 2.470439 3.065845 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131681 5.747486 5.877018 4.951739 5.671662 37 H 8.625675 6.564922 6.820675 6.312888 7.046779 38 H 10.104044 8.352751 8.556463 8.275311 8.863571 39 H 8.645951 7.296846 6.939032 7.074734 7.214822 40 H 6.869189 5.155143 4.627058 4.613647 4.791250 41 H 4.047187 3.828713 2.726224 3.862669 3.817600 42 H 5.547982 6.138404 5.438438 6.176505 6.056735 43 H 5.013514 5.081059 4.701135 5.099706 5.346523 44 H 2.717194 1.091096 2.189653 2.811292 4.223433 45 H 3.299523 1.091278 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710568 3.515004 2.171271 1.092979 48 H 5.882943 4.241243 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717699 1.403232 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161931 3.764116 2.486912 3.718374 1.402648 26 C 3.865292 6.247910 5.756145 10.290465 6.763030 27 C 4.872042 7.236139 6.550308 10.519607 7.365541 28 C 6.126830 8.529491 7.903321 11.853697 8.745298 29 C 6.579276 8.992565 8.553402 12.907270 9.546595 30 C 5.875445 8.224443 7.967941 12.730924 9.097446 31 C 4.534337 6.862811 6.616150 11.491719 7.770020 32 H 6.777432 7.956304 7.073809 8.928101 7.173421 33 H 5.731557 7.623395 7.225588 11.307016 8.092830 34 H 2.423437 4.173219 3.158107 7.099989 3.772100 35 H 2.119435 4.264651 4.333173 9.802841 5.702964 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583053 2.163398 38 H 6.866411 5.069157 4.648098 2.675473 3.408062 39 H 6.187463 5.883544 4.634032 2.675957 3.408616 40 H 3.784475 4.035273 2.687833 4.592446 2.152612 41 H 4.888045 7.130818 6.269245 9.752852 6.897613 42 H 7.643363 10.059196 9.629651 13.924253 10.616624 43 H 6.521813 8.787466 8.671935 13.627270 9.876283 44 H 3.379924 5.139729 5.008929 9.885357 6.130787 45 H 2.556608 3.927219 3.540224 8.132827 4.485799 46 H 2.766990 4.796158 4.187606 8.573800 5.083962 47 H 2.690426 4.482100 4.395361 9.435859 5.582051 48 H 3.436361 5.706851 5.403200 10.241531 6.526187 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077369 9.031159 7.922448 6.712292 27 C 8.698160 9.605358 9.359122 8.136819 7.052812 28 C 10.081410 10.988579 10.717536 9.473050 8.413673 29 C 10.846757 11.853605 11.708622 10.518442 9.377631 30 C 10.332326 11.439329 11.457359 10.361732 9.131687 31 C 8.978972 10.109977 10.189817 9.146870 7.884990 32 H 7.949165 8.401114 8.133644 7.370211 6.859684 33 H 9.105734 10.072894 10.137730 9.239350 8.180770 34 H 5.103187 5.998810 5.846316 4.729870 3.535689 35 H 6.804417 8.074362 8.403193 7.546276 6.171289 36 H 2.932190 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040207 8.662875 7.388807 6.406125 42 H 11.923824 12.919567 12.745509 11.534622 10.415807 43 H 11.065123 12.224323 12.325100 11.275024 10.012263 44 H 7.095275 8.254008 8.567324 7.791135 6.554768 45 H 5.426144 6.526782 6.825715 6.107312 4.917474 46 H 6.440717 7.428306 7.307543 6.150629 4.920055 47 H 6.779502 7.936291 8.091803 7.127107 5.814750 48 H 7.831965 8.935003 8.935019 7.822221 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627687 5.616315 6.436176 7.197872 7.207472 33 H 3.174483 3.708107 4.121988 4.109860 3.623784 34 H 3.195853 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340717 9.143885 10.514508 11.166432 10.527511 38 H 10.055690 10.629347 12.014935 12.850696 12.390310 39 H 8.144605 8.173946 9.455459 10.593028 10.578319 40 H 5.893405 6.117269 7.455127 8.467766 8.313749 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871102 3.380551 2.164471 1.084427 44 H 2.745723 3.997022 4.937798 4.995695 4.060038 45 H 3.463040 4.490921 5.717379 6.142555 5.438062 46 H 3.324185 3.653419 4.731943 5.436456 5.219782 47 H 4.007328 4.726413 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040857 4.990962 0.000000 35 H 2.835397 7.123700 4.775458 3.474626 0.000000 36 H 7.860976 8.761025 8.544521 5.215984 5.207847 37 H 9.150430 8.404531 9.278453 5.631532 6.818155 38 H 11.044723 9.156190 10.910971 7.022293 8.942659 39 H 9.441120 7.424164 9.518190 5.019136 8.084074 40 H 7.126791 6.495324 7.597723 2.752121 5.630498 41 H 3.369654 5.280606 4.270434 3.172604 4.523829 42 H 3.390749 7.979070 4.876942 6.933497 6.066673 43 H 2.136507 7.995569 4.120279 6.556898 4.579150 44 H 2.813149 5.156260 2.673820 3.644903 2.556493 45 H 4.109437 4.603040 3.785241 2.558523 3.022954 46 H 4.246893 7.426850 6.270561 2.645875 3.063030 47 H 4.426082 8.601690 6.839903 3.874088 2.512167 48 H 3.062229 7.887432 5.749512 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302927 4.960188 4.306941 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804082 10.085921 7.324326 5.425820 42 H 11.096136 12.249481 13.922040 11.567595 9.485598 43 H 9.734725 11.177351 13.144217 11.543623 9.235726 44 H 6.030632 7.107230 9.061286 8.306260 6.113485 45 H 4.832597 5.528731 7.345061 6.678528 4.606672 46 H 5.807077 6.876329 8.453225 6.377326 4.041514 47 H 5.372208 6.965025 8.865002 7.545783 5.158438 48 H 6.702997 8.111940 9.924038 8.087226 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482284 5.996115 4.538618 0.000000 45 H 4.566525 7.201921 6.089778 1.771802 0.000000 46 H 3.494513 6.390568 6.054326 4.766694 4.410516 47 H 4.896103 6.869988 5.981362 4.904993 4.824705 48 H 3.557334 5.128209 4.538725 4.413890 4.739013 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671574951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000024 0.000001 -0.000004 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3144 1530. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000059 0.000000727 0.000000343 2 9 0.000000382 0.000001071 0.000000679 3 9 -0.000000475 0.000000349 -0.000000108 4 8 -0.000000114 -0.000000075 -0.000000094 5 7 0.000000786 0.000000007 0.000000246 6 7 0.000000782 -0.000000642 0.000000291 7 7 0.000000890 -0.000000525 0.000000298 8 7 0.000000021 -0.000000106 0.000000178 9 7 -0.000000367 -0.000002097 -0.000001110 10 6 0.000000951 -0.000000838 0.000000290 11 6 0.000000898 -0.000000117 0.000000414 12 6 0.000000491 0.000000173 0.000000361 13 6 0.000000084 0.000000304 0.000000194 14 6 -0.000000131 0.000000610 0.000000108 15 6 -0.000000660 0.000000834 -0.000000042 16 6 -0.000000459 0.000000612 -0.000000009 17 6 0.000000152 0.000000270 0.000000026 18 6 -0.000000179 -0.000000117 0.000000138 19 6 -0.000000294 -0.000001745 -0.000000905 20 6 -0.000000236 -0.000000439 -0.000000432 21 6 -0.000000037 -0.000000605 -0.000000468 22 6 -0.000000240 -0.000001003 -0.000000471 23 6 -0.000000293 -0.000001309 -0.000000818 24 6 -0.000000443 -0.000001111 -0.000000898 25 6 -0.000000525 -0.000000684 -0.000000477 26 6 0.000000030 0.000000507 0.000000173 27 6 -0.000000157 0.000000333 -0.000000035 28 6 -0.000000245 0.000000499 0.000000127 29 6 -0.000000065 0.000000887 0.000000287 30 6 0.000000066 0.000001117 0.000000494 31 6 -0.000000060 0.000000964 0.000000567 32 1 0.000001046 -0.000001133 0.000000130 33 1 0.000000974 0.000000167 0.000000675 34 1 -0.000000223 -0.000000117 -0.000000153 35 1 -0.000000048 0.000000976 0.000000374 36 1 0.000000030 0.000000287 0.000000094 37 1 0.000000136 -0.000000484 -0.000000107 38 1 0.000000021 -0.000001193 -0.000000473 39 1 -0.000000600 -0.000001336 -0.000000949 40 1 -0.000000486 -0.000000612 -0.000000573 41 1 -0.000000373 0.000000078 -0.000000189 42 1 -0.000000163 0.000001049 0.000000358 43 1 0.000000187 0.000001396 0.000000726 44 1 0.000000627 0.000000479 0.000000567 45 1 0.000000514 0.000000010 0.000000372 46 1 -0.000000775 0.000000534 -0.000000224 47 1 -0.000000794 0.000001049 -0.000000000 48 1 -0.000000686 0.000000999 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000611 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 0.000000050 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= -1.36D-11 DEPred=-4.28D-12 R= 3.19D+00 Trust test= 3.19D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00262 0.00306 0.00396 0.00544 Eigenvalues --- 0.00799 0.00941 0.01198 0.01372 0.01620 Eigenvalues --- 0.01795 0.01896 0.02044 0.02068 0.02079 Eigenvalues --- 0.02128 0.02138 0.02173 0.02178 0.02184 Eigenvalues --- 0.02187 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02406 Eigenvalues --- 0.02485 0.02498 0.03082 0.04601 0.04629 Eigenvalues --- 0.04856 0.05067 0.05406 0.05537 0.05587 Eigenvalues --- 0.05707 0.05954 0.06523 0.06629 0.07049 Eigenvalues --- 0.07447 0.08499 0.08540 0.09755 0.12629 Eigenvalues --- 0.14909 0.15531 0.15787 0.15903 0.15955 Eigenvalues --- 0.15998 0.15999 0.16000 0.16002 0.16011 Eigenvalues --- 0.16020 0.16059 0.16132 0.16852 0.18354 Eigenvalues --- 0.18917 0.19475 0.20641 0.22019 0.22095 Eigenvalues --- 0.22572 0.22904 0.23304 0.23367 0.23895 Eigenvalues --- 0.24176 0.24452 0.24700 0.24924 0.24979 Eigenvalues --- 0.25061 0.25277 0.25795 0.25954 0.27038 Eigenvalues --- 0.27686 0.28948 0.29374 0.29464 0.30883 Eigenvalues --- 0.32126 0.33467 0.34406 0.34471 0.34546 Eigenvalues --- 0.34632 0.34739 0.34812 0.34862 0.35327 Eigenvalues --- 0.35414 0.35456 0.35488 0.35492 0.35497 Eigenvalues --- 0.35677 0.35864 0.35970 0.36370 0.36717 Eigenvalues --- 0.39782 0.40053 0.40907 0.41701 0.42313 Eigenvalues --- 0.42882 0.44047 0.45362 0.45666 0.46581 Eigenvalues --- 0.46774 0.46830 0.47358 0.47497 0.47738 Eigenvalues --- 0.47950 0.48016 0.49015 0.51397 0.52156 Eigenvalues --- 0.52593 0.53814 0.54816 0.56578 0.59231 Eigenvalues --- 0.62645 0.67705 1.25876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.43510979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91078647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 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0.00080 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000016 0.000004 NO Predicted change in Energy=-5.708500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979448 6.699206 2 9 0 -1.993399 10.817135 2.790044 3 9 0 2.391251 9.345359 -0.041548 4 8 0 1.083786 8.428271 4.480476 5 7 0 1.110921 11.214486 5.090744 6 7 0 2.125433 10.941171 5.939226 7 7 0 2.681435 12.650962 4.565650 8 7 0 -0.489312 7.380108 6.492301 9 7 0 3.766265 4.199826 11.972367 10 6 0 3.039735 11.827372 5.584466 11 6 0 1.459936 12.231511 4.281589 12 6 0 -0.109707 10.439037 5.114132 13 6 0 -0.053202 9.196323 4.182530 14 6 0 -1.352517 8.344488 4.379651 15 6 0 -1.369702 7.119356 3.455904 16 6 0 -1.475287 7.895662 5.810219 17 6 0 -2.183644 7.277660 8.054278 18 6 0 -0.864020 7.030417 7.772160 19 6 0 2.981162 4.681880 11.262227 20 6 0 0.123650 6.433702 8.681933 21 6 0 -0.110571 6.362929 10.063667 22 6 0 0.820031 5.787083 10.912865 23 6 0 2.016338 5.273739 10.389949 24 6 0 2.265929 5.345728 9.012312 25 6 0 1.325509 5.920980 8.171960 26 6 0 0.071780 9.645977 2.730696 27 6 0 1.188310 9.284859 1.974574 28 6 0 1.302953 9.709535 0.659560 29 6 0 0.339072 10.493220 0.044141 30 6 0 -0.779467 10.860586 0.785690 31 6 0 -0.891987 10.436121 2.099959 32 1 0 3.997226 11.884344 6.085030 33 1 0 0.802082 12.631985 3.522953 34 1 0 0.898580 7.980674 5.330050 35 1 0 -2.210882 8.979395 4.143958 36 1 0 -2.733840 7.070012 8.960849 37 1 0 -1.020667 6.776321 10.485662 38 1 0 0.630848 5.739811 11.979834 39 1 0 3.190896 4.948716 8.607880 40 1 0 1.514018 5.969844 7.105402 41 1 0 1.960968 8.672115 2.421671 42 1 0 0.462179 10.806220 -0.986534 43 1 0 -1.566013 11.471822 0.357066 44 1 0 -0.941686 11.087886 4.836109 45 1 0 -0.251797 10.115170 6.146512 46 1 0 -0.489976 6.497027 3.635544 47 1 0 -2.265059 6.519398 3.637537 48 1 0 -1.371439 7.427338 2.407505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927367 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246563 4.795750 0.000000 5 N 5.446983 3.884317 5.610108 2.852395 0.000000 6 N 5.938580 5.186281 6.195719 3.086689 1.350502 7 N 7.633001 5.326328 5.677807 4.515623 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384924 9 N 9.349231 12.699511 13.141588 9.011319 10.179049 10 C 7.218845 5.844811 6.183280 4.074115 2.083198 11 C 6.596149 4.018792 5.280790 3.826967 1.345691 12 C 4.088698 3.015401 5.833692 2.422628 1.446306 13 C 4.036803 2.886245 4.882663 1.404072 2.500603 14 C 2.848723 3.008582 5.879162 2.439828 3.848515 15 C 3.715543 3.808666 5.597502 2.963547 5.059276 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346357 9.526146 4.977155 5.927502 18 C 2.543228 6.358947 8.775522 4.072239 5.347599 19 C 8.188873 11.582984 12.242196 7.976693 9.179321 20 C 3.982868 7.642692 9.472005 4.748937 6.060300 21 C 4.699279 8.734448 10.829099 6.071586 7.054049 22 C 6.073834 9.959771 11.624510 6.958525 7.964823 23 C 6.764682 10.225742 11.204231 6.763328 8.012105 24 C 6.297186 9.316373 9.898745 5.606878 7.152277 25 C 4.981852 7.997031 8.962360 4.469004 6.128714 26 C 5.267952 2.374889 3.627073 2.359808 3.018255 27 C 6.424965 3.624380 2.348506 2.650323 3.666055 28 C 7.595394 4.078195 1.344831 4.035972 4.683711 29 C 7.844041 3.617364 2.352948 4.949715 5.155985 30 C 6.931757 2.343705 3.610220 4.799928 4.715115 31 C 5.611387 1.354436 4.068841 3.688089 3.682701 32 H 8.006538 6.919788 6.823530 4.796579 3.125392 33 H 6.777107 3.412558 5.102258 4.320580 2.136037 34 H 4.099454 4.781285 5.739730 0.977968 3.249599 35 H 2.845804 2.292961 6.231535 3.357353 4.114171 36 H 2.448624 7.257274 10.605985 6.040934 6.851026 37 H 4.423466 8.746252 11.360603 6.574187 7.303842 38 H 6.770122 10.822113 12.673303 7.979558 8.812610 39 H 7.122450 9.755125 9.735631 5.795056 7.480401 40 H 4.926396 7.377027 7.952517 3.622044 5.632726 41 H 6.561018 4.513738 2.589565 2.251130 3.782880 42 H 8.877503 4.504722 2.597775 5.994100 6.125427 43 H 7.374137 2.555514 4.510065 5.769501 5.444254 44 H 4.150812 2.316417 6.159254 3.361929 2.072212 45 H 3.497261 3.846013 6.772770 2.721229 2.044539 46 H 4.208527 4.651718 5.471332 2.630654 5.189884 47 H 3.463545 4.388916 6.572895 3.945770 5.962625 48 H 4.611342 3.467549 4.882060 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452410 6.445736 0.000000 9 N 9.194393 11.289730 7.632513 0.000000 10 C 1.321800 1.358184 5.749478 9.975600 0.000000 11 C 2.203547 1.322380 5.676524 11.356724 2.087242 12 C 2.434906 3.603320 3.376462 10.049194 3.473855 13 C 3.298019 4.422618 2.970500 10.011737 4.295824 14 C 4.612068 5.903650 2.477588 10.051342 5.733580 15 C 5.743616 6.945639 3.172189 10.364939 6.792593 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038452 8.044370 2.306736 7.760534 7.354151 18 C 5.252664 7.378515 1.378669 6.862472 6.560190 19 C 8.261074 10.413465 6.486665 1.163211 9.126799 20 C 5.643302 7.882916 2.462904 5.393126 6.869464 21 C 6.555229 8.806977 3.732660 4.832392 7.736136 22 C 7.280507 9.532303 4.877858 3.510303 8.354880 23 C 7.206985 9.422751 5.089866 2.592215 8.190856 24 C 6.385342 8.562237 4.252119 3.510843 7.372966 25 C 5.552234 7.754783 2.871217 4.833503 6.672268 26 C 4.023640 4.382612 4.427037 11.345407 4.659533 27 C 4.397730 4.502637 5.181925 11.509095 4.787845 28 C 5.483454 5.080329 6.531409 12.822028 5.635277 29 C 6.176064 5.530511 7.208082 13.915280 6.306246 30 C 5.916407 5.428756 6.690540 13.790255 6.208803 31 C 4.909162 4.873859 5.366007 12.571998 5.434685 32 H 2.101058 2.151169 6.370482 9.683279 1.081943 33 H 3.232411 2.149312 6.169841 12.299605 3.147114 34 H 3.262025 5.057120 1.907289 8.163259 4.409803 35 H 5.086765 6.131312 3.322083 10.947811 6.144511 36 H 6.908590 8.932523 3.350790 7.717420 8.207716 37 H 6.921995 9.124884 4.073553 5.635897 8.125374 38 H 8.110295 10.341133 5.835953 3.493201 9.152151 39 H 6.645784 8.713424 4.891960 3.494518 7.515304 40 H 5.142751 7.242274 2.525484 5.647382 6.241129 41 H 4.189136 4.576783 4.923737 10.699358 4.595939 42 H 7.123957 6.257389 8.281096 14.916251 7.131941 43 H 6.713335 6.094535 7.452685 14.704772 6.976033 44 H 3.262761 3.955169 4.085980 10.978905 4.118081 45 H 2.525166 4.187268 2.767047 9.223703 3.752560 46 H 5.647807 6.985260 2.990133 9.638223 6.683542 47 H 6.642760 7.932544 3.470414 10.546405 7.752803 48 H 6.086723 6.954828 4.179227 11.326934 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566109 0.000000 15 C 5.901079 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481249 17 C 7.214534 4.789570 4.817726 3.915582 4.672537 18 C 6.681036 4.387801 4.270131 3.670766 4.346687 19 C 10.394247 8.972035 8.928028 8.919940 9.263368 20 C 7.400221 5.369019 5.282800 4.933538 5.478284 21 C 8.386845 6.411907 6.528337 6.146303 6.769056 22 C 9.268978 7.492022 7.594924 7.344602 7.885186 23 C 9.275356 7.683399 7.629005 7.543366 7.934264 24 C 8.393055 6.839683 6.597898 6.599035 6.872936 25 C 7.414570 5.641188 5.342684 5.237062 5.562504 26 C 3.319222 2.518462 1.525002 2.538021 2.997934 27 C 3.752180 3.588007 2.534612 3.622775 3.664310 28 C 4.416345 4.729798 3.809706 4.770110 4.655282 29 C 4.715290 5.090103 4.354547 5.125931 5.093426 30 C 4.372147 4.400192 3.851721 4.424443 4.634137 31 C 3.676204 3.114034 2.564714 3.127941 3.614931 32 H 3.132215 4.460769 5.220243 6.637670 7.643385 33 H 1.081055 2.858711 3.601434 4.874306 5.925387 34 H 4.414069 2.665861 1.923667 2.470437 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131685 5.747489 5.877019 4.951739 5.671660 37 H 8.625718 6.564958 6.820695 6.312895 7.046772 38 H 10.104085 8.352785 8.556480 8.275316 8.863561 39 H 8.645930 7.296840 6.939024 7.074728 7.214817 40 H 6.869157 5.155126 4.627043 4.613640 4.791248 41 H 4.047175 3.828715 2.726225 3.862669 3.817599 42 H 5.547981 6.138404 5.438438 6.176503 6.056733 43 H 5.013519 5.081057 4.701134 5.099705 5.346521 44 H 2.717197 1.091096 2.189653 2.811293 4.223434 45 H 3.299525 1.091279 2.177372 2.732893 4.178994 46 H 6.091292 4.227324 2.788577 2.170434 1.092466 47 H 6.849717 4.710567 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424896 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486911 3.718374 1.402648 26 C 3.865292 6.247911 5.756148 10.290471 6.763033 27 C 4.872042 7.236140 6.550310 10.519612 7.365545 28 C 6.126830 8.529492 7.903323 11.853702 8.745302 29 C 6.579275 8.992565 8.553403 12.907276 9.546598 30 C 5.875443 8.224442 7.967942 12.730930 9.097449 31 C 4.534336 6.862811 6.616152 11.491725 7.770023 32 H 6.777427 7.956295 7.073807 8.928116 7.173423 33 H 5.731557 7.623402 7.225595 11.307030 8.092839 34 H 2.423435 4.173219 3.158109 7.099994 3.772102 35 H 2.119435 4.264651 4.333175 9.802843 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883547 4.634031 2.675958 3.408616 40 H 3.784471 4.035276 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269248 9.752857 6.897617 42 H 7.643362 10.059195 9.629653 13.924258 10.616627 43 H 6.521812 8.787465 8.671937 13.627276 9.876285 44 H 3.379928 5.139737 5.008941 9.885376 6.130802 45 H 2.556607 3.927222 3.540233 8.132847 4.485814 46 H 2.766990 4.796156 4.187601 8.573789 5.083954 47 H 2.690425 4.482097 4.395356 9.435847 5.582043 48 H 3.436361 5.706850 5.403198 10.241523 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077381 9.031164 7.922445 6.712287 27 C 8.698172 9.605369 9.359126 8.136816 7.052808 28 C 10.081421 10.988590 10.717540 9.473046 8.413668 29 C 10.846768 11.853616 11.708627 10.518438 9.377626 30 C 10.332338 11.439340 11.457364 10.361728 9.131682 31 C 8.978984 10.109989 10.189822 9.146867 7.884985 32 H 7.949187 8.401140 8.133655 7.370202 6.859669 33 H 9.105764 10.072924 10.137743 9.239343 8.180759 34 H 5.103197 5.998820 5.846320 4.729867 3.535684 35 H 6.804422 8.074367 8.403195 7.546274 6.171286 36 H 2.932185 4.252796 5.275710 5.288998 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247650 9.040218 8.662880 7.388803 6.406121 42 H 11.923834 12.919578 12.745514 11.534618 10.415802 43 H 11.065134 12.224335 12.325105 11.275021 10.012258 44 H 7.095304 8.254037 8.567343 7.791140 6.554769 45 H 5.426174 6.526812 6.825734 6.107318 4.917475 46 H 6.440706 7.428294 7.307532 6.150621 4.920050 47 H 6.779487 7.936275 8.091792 7.127100 5.814746 48 H 7.831959 8.934995 8.935012 7.822214 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616332 6.436197 7.197893 7.207489 33 H 3.174469 3.708086 4.121966 4.109845 3.623777 34 H 3.195853 3.611656 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002116 5.059884 4.106798 36 H 7.302185 8.312451 9.600738 10.033385 9.220697 37 H 8.340736 9.143903 10.514525 11.166449 10.527529 38 H 10.055707 10.629362 12.014950 12.850711 12.390326 39 H 8.144595 8.173936 9.455449 10.593018 10.578310 40 H 5.893391 6.117254 7.455113 8.467752 8.313735 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937795 4.995690 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324185 3.653419 4.731942 5.436456 5.219781 47 H 4.007327 4.726412 5.637022 5.956950 5.402400 48 H 2.666401 3.192199 3.926335 4.232135 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040858 4.990952 0.000000 35 H 2.835395 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761015 8.544530 5.215983 5.207847 37 H 9.150449 8.404566 9.278499 5.631547 6.818164 38 H 11.044740 9.156228 10.911013 7.022305 8.942666 39 H 9.441111 7.424142 9.518168 5.019128 8.084069 40 H 7.126777 6.495290 7.597691 2.752104 5.630491 41 H 3.369654 5.280622 4.270410 3.172606 4.523829 42 H 3.390749 7.979093 4.876927 6.933498 6.066671 43 H 2.136507 7.995585 4.120278 6.556897 4.579148 44 H 2.813145 5.156259 2.673826 3.644904 2.556494 45 H 4.109434 4.603037 3.785245 2.558526 3.022950 46 H 4.246892 7.426854 6.270550 2.645873 3.063030 47 H 4.426080 8.601691 6.839897 3.874085 2.512167 48 H 3.062227 7.887438 5.749502 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207851 8.804098 10.085936 7.324316 5.425806 42 H 11.096135 12.249498 13.922056 11.567585 9.485585 43 H 9.734723 11.177370 13.144233 11.543614 9.235713 44 H 6.030639 7.107270 9.061323 8.306257 6.113471 45 H 4.832599 5.528770 7.345098 6.678526 4.606658 46 H 5.807074 6.876319 8.453212 6.377320 4.041513 47 H 5.372205 6.965008 8.864984 7.545779 5.158442 48 H 6.702995 8.111935 9.924030 8.087220 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566528 7.201921 6.089775 1.771802 0.000000 46 H 3.494513 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869986 5.981359 4.904994 4.824703 48 H 3.557332 5.128207 4.538723 4.413889 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668589830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000031 0.000001 0.000002 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000719 0.000000325 2 9 0.000000294 0.000001120 0.000000619 3 9 -0.000000434 0.000000338 -0.000000133 4 8 -0.000000134 0.000000020 -0.000000249 5 7 0.000000600 -0.000000244 0.000000372 6 7 0.000000778 -0.000000568 0.000000192 7 7 0.000001111 -0.000000511 0.000000390 8 7 -0.000000322 0.000000169 -0.000000277 9 7 -0.000000490 -0.000002006 -0.000001221 10 6 0.000000913 -0.000000765 0.000000163 11 6 0.000000982 -0.000000089 0.000000582 12 6 0.000000530 0.000000148 0.000000348 13 6 0.000000018 0.000000425 0.000000152 14 6 -0.000000254 0.000000608 0.000000245 15 6 -0.000000641 0.000000808 0.000000018 16 6 -0.000000023 0.000000324 0.000000179 17 6 -0.000000142 0.000000319 0.000000093 18 6 -0.000000078 -0.000000043 -0.000000198 19 6 -0.000000182 -0.000001837 -0.000000810 20 6 -0.000000172 -0.000000473 -0.000000292 21 6 -0.000000045 -0.000000668 -0.000000261 22 6 -0.000000076 -0.000001034 -0.000000503 23 6 -0.000000439 -0.000001223 -0.000000784 24 6 -0.000000478 -0.000001147 -0.000000842 25 6 -0.000000324 -0.000000760 -0.000000590 26 6 -0.000000005 0.000000524 0.000000267 27 6 -0.000000237 0.000000332 0.000000058 28 6 -0.000000290 0.000000554 0.000000045 29 6 -0.000000145 0.000000919 0.000000364 30 6 0.000000098 0.000001073 0.000000565 31 6 0.000000148 0.000000940 0.000000391 32 1 0.000001019 -0.000001144 0.000000088 33 1 0.000000888 0.000000206 0.000000620 34 1 -0.000000138 -0.000000216 -0.000000059 35 1 -0.000000022 0.000000917 0.000000417 36 1 0.000000014 0.000000275 0.000000190 37 1 0.000000136 -0.000000433 -0.000000120 38 1 0.000000044 -0.000001161 -0.000000500 39 1 -0.000000615 -0.000001354 -0.000000941 40 1 -0.000000536 -0.000000624 -0.000000567 41 1 -0.000000311 0.000000021 -0.000000151 42 1 -0.000000150 0.000001036 0.000000377 43 1 0.000000210 0.000001384 0.000000733 44 1 0.000000661 0.000000448 0.000000615 45 1 0.000000553 0.000000097 0.000000333 46 1 -0.000000814 0.000000548 -0.000000246 47 1 -0.000000788 0.000001029 -0.000000027 48 1 -0.000000692 0.000000996 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000047 Search for a local minimum. Step number 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= 2.00D-11 DEPred=-5.71D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00268 0.00304 0.00396 0.00521 Eigenvalues --- 0.00802 0.00944 0.01223 0.01357 0.01621 Eigenvalues --- 0.01795 0.01901 0.02046 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02173 0.02179 0.02183 Eigenvalues --- 0.02186 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02405 Eigenvalues --- 0.02484 0.02501 0.03094 0.04593 0.04628 Eigenvalues --- 0.04893 0.05071 0.05405 0.05538 0.05587 Eigenvalues --- 0.05711 0.05966 0.06494 0.06634 0.07048 Eigenvalues --- 0.07449 0.08486 0.08542 0.09780 0.12620 Eigenvalues --- 0.14896 0.15529 0.15791 0.15911 0.15956 Eigenvalues --- 0.15997 0.15999 0.16000 0.16002 0.16011 Eigenvalues --- 0.16020 0.16062 0.16133 0.16856 0.18401 Eigenvalues --- 0.18862 0.19433 0.20643 0.22029 0.22103 Eigenvalues --- 0.22591 0.22902 0.23279 0.23369 0.23889 Eigenvalues --- 0.24161 0.24469 0.24704 0.24921 0.24980 Eigenvalues --- 0.25062 0.25258 0.25794 0.25961 0.27080 Eigenvalues --- 0.27649 0.28909 0.29389 0.29495 0.30875 Eigenvalues --- 0.32109 0.33472 0.34418 0.34473 0.34545 Eigenvalues --- 0.34630 0.34739 0.34814 0.34857 0.35327 Eigenvalues --- 0.35414 0.35457 0.35488 0.35493 0.35498 Eigenvalues --- 0.35678 0.35869 0.35968 0.36379 0.36727 Eigenvalues --- 0.39780 0.40074 0.40955 0.41710 0.42319 Eigenvalues --- 0.42867 0.44066 0.45372 0.45654 0.46581 Eigenvalues --- 0.46769 0.46816 0.47367 0.47505 0.47746 Eigenvalues --- 0.47962 0.48015 0.49047 0.51365 0.52152 Eigenvalues --- 0.52609 0.53791 0.54815 0.56496 0.59223 Eigenvalues --- 0.62786 0.67738 1.25907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.29372149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90997917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 -0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 -0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55477 0.00000 0.00000 0.00001 0.00001 -1.55476 D15 2.58224 0.00000 0.00000 0.00001 0.00001 2.58225 D16 0.54376 0.00000 0.00000 0.00001 0.00001 0.54377 D17 1.55440 0.00000 0.00000 0.00001 0.00001 1.55442 D18 -0.59177 0.00000 0.00000 0.00001 0.00001 -0.59176 D19 -2.63025 0.00000 0.00000 0.00001 0.00001 -2.63023 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92938 -0.00000 0.00000 0.00001 0.00001 0.92938 D31 3.04389 -0.00000 0.00000 0.00001 0.00001 3.04390 D32 -1.12514 0.00000 0.00000 0.00001 0.00001 -1.12513 D33 3.05776 -0.00000 0.00000 0.00001 0.00001 3.05777 D34 -1.11090 -0.00000 0.00000 0.00001 0.00001 -1.11090 D35 1.00325 0.00000 0.00000 0.00001 0.00001 1.00325 D36 -1.13861 -0.00000 0.00000 0.00001 0.00001 -1.13860 D37 0.97591 -0.00000 0.00000 0.00001 0.00001 0.97592 D38 3.09006 0.00000 0.00000 0.00001 0.00001 3.09007 D39 -1.05801 0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11581 0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02639 0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 -0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08106 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000022 0.000004 NO Predicted change in Energy=-9.775710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979439 6.699200 2 9 0 -1.993399 10.817134 2.790044 3 9 0 2.391262 9.345372 -0.041540 4 8 0 1.083785 8.428264 4.480473 5 7 0 1.110915 11.214481 5.090749 6 7 0 2.125437 10.941160 5.939217 7 7 0 2.681417 12.650972 4.565659 8 7 0 -0.489314 7.380099 6.492295 9 7 0 3.766268 4.199839 11.972370 10 6 0 3.039731 11.827370 5.584460 11 6 0 1.459918 12.231519 4.281605 12 6 0 -0.109709 10.439027 5.114137 13 6 0 -0.053204 9.196317 4.182530 14 6 0 -1.352519 8.344480 4.379646 15 6 0 -1.369702 7.119352 3.455895 16 6 0 -1.475290 7.895651 5.810213 17 6 0 -2.183645 7.277654 8.054274 18 6 0 -0.864021 7.030411 7.772154 19 6 0 2.981165 4.681890 11.262229 20 6 0 0.123650 6.433700 8.681929 21 6 0 -0.110554 6.362967 10.063669 22 6 0 0.820049 5.787125 10.912869 23 6 0 2.016339 5.273745 10.389949 24 6 0 2.265914 5.345695 9.012307 25 6 0 1.325493 5.920945 8.171953 26 6 0 0.071782 9.645977 2.730698 27 6 0 1.188314 9.284863 1.974579 28 6 0 1.302961 9.709544 0.659566 29 6 0 0.339082 10.493231 0.044148 30 6 0 -0.779460 10.860594 0.785694 31 6 0 -0.891984 10.436123 2.099961 32 1 0 3.997227 11.884340 6.085016 33 1 0 0.802055 12.632000 3.522980 34 1 0 0.898580 7.980664 5.330046 35 1 0 -2.210884 8.979388 4.143954 36 1 0 -2.733839 7.070007 8.960846 37 1 0 -1.020636 6.776388 10.485665 38 1 0 0.630879 5.739883 11.979841 39 1 0 3.190867 4.948656 8.607873 40 1 0 1.513989 5.969780 7.105391 41 1 0 1.960971 8.672118 2.421675 42 1 0 0.462192 10.806236 -0.986525 43 1 0 -1.566005 11.471831 0.357071 44 1 0 -0.941692 11.087874 4.836120 45 1 0 -0.251794 10.115156 6.146517 46 1 0 -0.489976 6.497022 3.635534 47 1 0 -2.265058 6.519393 3.637525 48 1 0 -1.371437 7.427337 2.407497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927368 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639044 4.246565 4.795747 0.000000 5 N 5.446981 3.884314 5.610102 2.852398 0.000000 6 N 5.938585 5.186278 6.195697 3.086684 1.350502 7 N 7.632998 5.326319 5.677805 4.515634 2.192191 8 N 2.556054 5.270877 7.406147 2.760565 4.384923 9 N 9.349230 12.699507 13.141582 9.011316 10.179038 10 C 7.218848 5.844804 6.183260 4.074118 2.083198 11 C 6.596142 4.018785 5.280798 3.826980 1.345691 12 C 4.088694 3.015404 5.833691 2.422628 1.446306 13 C 4.036802 2.886247 4.882663 1.404072 2.500604 14 C 2.848724 3.008584 5.879164 2.439828 3.848516 15 C 3.715546 3.808668 5.597506 2.963546 5.059277 16 C 1.737234 4.233783 7.162048 2.932704 4.268573 17 C 1.714640 6.346356 9.526145 4.977153 5.927496 18 C 2.543228 6.358946 8.775519 4.072236 5.347593 19 C 8.188872 11.582980 12.242191 7.976690 9.179311 20 C 3.982868 7.642690 9.472001 4.748934 6.060291 21 C 4.699279 8.734434 10.829084 6.071571 7.054014 22 C 6.073834 9.959758 11.624496 6.958512 7.964790 23 C 6.764681 10.225738 11.204226 6.763324 8.012094 24 C 6.297185 9.316381 9.898751 5.606887 7.152292 25 C 4.981851 7.997041 8.962368 4.469015 6.128735 26 C 5.267951 2.374890 3.627073 2.359807 3.018251 27 C 6.424965 3.624381 2.348506 2.650320 3.666051 28 C 7.595395 4.078195 1.344831 4.035969 4.683705 29 C 7.844042 3.617364 2.352948 4.949713 5.155978 30 C 6.931759 2.343705 3.610220 4.799927 4.715108 31 C 5.611388 1.354436 4.068841 3.688089 3.682697 32 H 8.006545 6.919781 6.823502 4.796579 3.125392 33 H 6.777094 3.412549 5.102285 4.320597 2.136037 34 H 4.099455 4.781288 5.739727 0.977968 3.249603 35 H 2.845803 2.292964 6.231537 3.357354 4.114172 36 H 2.448625 7.257273 10.605984 6.040932 6.851018 37 H 4.423467 8.746227 11.360580 6.574163 7.303787 38 H 6.770123 10.822092 12.673283 7.979538 8.812562 39 H 7.122448 9.755141 9.735647 5.795075 7.480436 40 H 4.926394 7.377048 7.952538 3.622073 5.632774 41 H 6.561017 4.513738 2.589565 2.251127 3.782877 42 H 8.877505 4.504722 2.597775 5.994097 6.125420 43 H 7.374140 2.555514 4.510065 5.769500 5.444248 44 H 4.150802 2.316423 6.159258 3.361929 2.072212 45 H 3.497261 3.846021 6.772766 2.721227 2.044539 46 H 4.208530 4.651720 5.471335 2.630653 5.189886 47 H 3.463550 4.388918 6.572898 3.945770 5.962626 48 H 4.611345 3.467550 4.882064 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445741 0.000000 9 N 9.194383 11.289726 7.632513 0.000000 10 C 1.321800 1.358184 5.749483 9.975594 0.000000 11 C 2.203547 1.322380 5.676525 11.356716 2.087242 12 C 2.434907 3.603320 3.376457 10.049180 3.473856 13 C 3.298015 4.422622 2.970498 10.011731 4.295823 14 C 4.612069 5.903653 2.477587 10.051342 5.733582 15 C 5.743614 6.945644 3.172190 10.364944 6.792593 16 C 4.717733 6.437407 1.305059 8.894107 5.991227 17 C 6.038454 8.044365 2.306736 7.760533 7.354152 18 C 5.252664 7.378513 1.378669 6.862472 6.560191 19 C 8.261065 10.413461 6.486665 1.163211 9.126795 20 C 5.643298 7.882913 2.462904 5.393125 6.869463 21 C 6.555198 8.806942 3.732657 4.832392 7.736105 22 C 7.280476 9.532270 4.877855 3.510303 8.354849 23 C 7.206977 9.422747 5.089866 2.592215 8.190852 24 C 6.385362 8.562266 4.252122 3.510843 7.372994 25 C 5.552259 7.754815 2.871221 4.833503 6.672301 26 C 4.023629 4.382611 4.427035 11.345402 4.659523 27 C 4.397713 4.502638 5.181923 11.509090 4.787832 28 C 5.483435 5.080325 6.531408 12.822022 5.635259 29 C 6.176046 5.530501 7.208081 13.915275 6.306227 30 C 5.916393 5.428744 6.690539 13.790250 6.208787 31 C 4.909152 4.873850 5.366006 12.571993 5.434674 32 H 2.101058 2.151168 6.370489 9.683276 1.081943 33 H 3.232411 2.149312 6.169840 12.299597 3.147114 34 H 3.262025 5.057131 1.907289 8.163255 4.409808 35 H 5.086767 6.131311 3.322083 10.947809 6.144511 36 H 6.908591 8.932516 3.350790 7.717417 8.207715 37 H 6.921943 9.124824 4.073546 5.635898 8.125319 38 H 8.110248 10.341081 5.835949 3.493201 9.152101 39 H 6.645824 8.713478 4.891965 3.494518 7.515356 40 H 5.142806 7.242338 2.525492 5.647383 6.241193 41 H 4.189118 4.576789 4.923734 10.699353 4.595928 42 H 7.123938 6.257377 8.281095 14.916245 7.131919 43 H 6.713323 6.094521 7.452685 14.704767 6.976017 44 H 3.262763 3.955167 4.085971 10.978888 4.118081 45 H 2.525170 4.187267 2.767041 9.223684 3.752562 46 H 5.647804 6.985267 2.990134 9.638230 6.683543 47 H 6.642760 7.932548 3.470417 10.546415 7.752804 48 H 6.086718 6.954830 4.179228 11.326939 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392905 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534455 0.000000 16 C 5.454525 2.969528 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817722 3.915582 4.672542 18 C 6.681030 4.387791 4.270127 3.670766 4.346690 19 C 10.394239 8.972021 8.928022 8.919940 9.263374 20 C 7.400214 5.369007 5.282795 4.933538 5.478289 21 C 8.386809 6.411874 6.528320 6.146298 6.769065 22 C 9.268944 7.491991 7.594908 7.344598 7.885194 23 C 9.275349 7.683385 7.628999 7.543365 7.934269 24 C 8.393077 6.839689 6.597904 6.599039 6.872937 25 C 7.414596 5.641198 5.342693 5.237067 5.562505 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752189 3.588006 2.534611 3.622775 3.664312 28 C 4.416351 4.729798 3.809705 4.770112 4.655285 29 C 4.715290 5.090103 4.354547 5.125933 5.093430 30 C 4.372143 4.400194 3.851721 4.424445 4.634140 31 C 3.676201 3.114036 2.564715 3.127943 3.614934 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601443 4.874309 5.925396 34 H 4.414080 2.665861 1.923668 2.470439 3.065844 35 H 4.906128 2.736190 2.168901 1.093366 2.154239 36 H 8.131673 5.747479 5.877015 4.951739 5.671666 37 H 8.625658 6.564909 6.820667 6.312886 7.046782 38 H 10.104033 8.352743 8.556458 8.275310 8.863572 39 H 8.645975 7.296860 6.939040 7.074735 7.214816 40 H 6.869212 5.155159 4.627068 4.613649 4.791243 41 H 4.047188 3.828713 2.726224 3.862669 3.817601 42 H 5.547980 6.138404 5.438438 6.176505 6.056737 43 H 5.013512 5.081059 4.701135 5.099707 5.346525 44 H 2.717193 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091278 2.177372 2.732896 4.178995 46 H 6.091301 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710568 3.515004 2.171271 1.092979 48 H 5.882943 4.241243 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722659 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545475 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756144 10.290466 6.763029 27 C 4.872042 7.236138 6.550307 10.519607 7.365541 28 C 6.126830 8.529491 7.903321 11.853697 8.745298 29 C 6.579276 8.992564 8.553401 12.907271 9.546595 30 C 5.875445 8.224442 7.967941 12.730925 9.097446 31 C 4.534337 6.862810 6.616150 11.491720 7.770020 32 H 6.777434 7.956300 7.073811 8.928113 7.173425 33 H 5.731556 7.623388 7.225586 11.307022 8.092831 34 H 2.423437 4.173218 3.158107 7.099991 3.772099 35 H 2.119435 4.264651 4.333173 9.802841 5.702964 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829008 2.741444 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408062 39 H 6.187464 5.883543 4.634032 2.675957 3.408616 40 H 3.784476 4.035271 2.687833 4.592447 2.152612 41 H 4.888045 7.130817 6.269244 9.752852 6.897612 42 H 7.643363 10.059195 9.629651 13.924253 10.616624 43 H 6.521813 8.787465 8.671935 13.627271 9.876283 44 H 3.379922 5.139722 5.008926 9.885359 6.130786 45 H 2.556608 3.927212 3.540222 8.132829 4.485798 46 H 2.766990 4.796161 4.187605 8.573797 5.083960 47 H 2.690426 4.482105 4.395362 9.435856 5.582051 48 H 3.436361 5.706854 5.403200 10.241528 6.526186 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036409 9.077365 9.031159 7.922452 6.712296 27 C 8.698156 9.605354 9.359121 8.136823 7.052816 28 C 10.081406 10.988575 10.717536 9.473053 8.413676 29 C 10.846753 11.853601 11.708622 10.518445 9.377635 30 C 10.332323 11.439326 11.457359 10.361735 9.131691 31 C 8.978968 10.109974 10.189818 9.146874 7.884994 32 H 7.949158 8.401111 8.133655 7.370235 6.859705 33 H 9.105726 10.072889 10.137735 9.239363 8.180783 34 H 5.103183 5.998808 5.846316 4.729874 3.535694 35 H 6.804415 8.074361 8.403193 7.546277 6.171290 36 H 2.932191 4.252799 5.275707 5.288991 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247634 9.040203 8.662875 7.388810 6.406129 42 H 11.923820 12.919564 12.745509 11.534625 10.415810 43 H 11.065120 12.224320 12.325100 11.275028 10.012267 44 H 7.095267 8.254002 8.567325 7.791142 6.554775 45 H 5.426136 6.526776 6.825716 6.107320 4.917482 46 H 6.440717 7.428305 7.307539 6.150623 4.920050 47 H 6.779505 7.936292 8.091800 7.127100 5.814744 48 H 7.831965 8.935002 8.935017 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627685 5.616313 6.436172 7.197868 7.207469 33 H 3.174483 3.708109 4.121989 4.109860 3.623783 34 H 3.195852 3.611654 4.996592 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302183 8.312449 9.600737 10.033385 9.220697 37 H 8.340709 9.143878 10.514501 11.166425 10.527504 38 H 10.055685 10.629341 12.014929 12.850690 12.390305 39 H 8.144612 8.173952 9.455465 10.593034 10.578326 40 H 5.893414 6.117277 7.455134 8.467773 8.313756 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745723 3.997023 4.937799 4.995696 4.060040 45 H 3.463040 4.490921 5.717378 6.142555 5.438063 46 H 3.324186 3.653421 4.731945 5.436459 5.219784 47 H 4.007329 4.726415 5.637026 5.956954 5.402404 48 H 2.666403 3.192201 3.926339 4.232140 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471660 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040862 4.990965 0.000000 35 H 2.835398 7.123701 4.775456 3.474626 0.000000 36 H 7.860974 8.761019 8.544512 5.215982 5.207847 37 H 9.150423 8.404513 9.278436 5.631526 6.818152 38 H 11.044718 9.156179 10.910961 7.022288 8.942658 39 H 9.441127 7.424199 9.518210 5.019143 8.084076 40 H 7.126799 6.495357 7.597743 2.752133 5.630500 41 H 3.369654 5.280604 4.270437 3.172603 4.523830 42 H 3.390749 7.979065 4.876942 6.933496 6.066674 43 H 2.136507 7.995566 4.120277 6.556898 4.579151 44 H 2.813150 5.156260 2.673820 3.644903 2.556493 45 H 4.109438 4.603040 3.785241 2.558523 3.022955 46 H 4.246894 7.426853 6.270563 2.645873 3.063030 47 H 4.426083 8.601691 6.839903 3.874086 2.512167 48 H 3.062230 7.887432 5.749512 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712206 2.456503 0.000000 39 H 6.302925 4.960188 4.306942 0.000000 40 H 4.764164 4.301302 4.959132 2.472259 0.000000 41 H 8.207848 8.804074 10.085915 7.324333 5.425829 42 H 11.096136 12.249474 13.922035 11.567601 9.485605 43 H 9.734723 11.177345 13.144212 11.543629 9.235733 44 H 6.030623 7.107215 9.061277 8.306272 6.113498 45 H 4.832590 5.528715 7.345052 6.678540 4.606688 46 H 5.807080 6.876331 8.453226 6.377318 4.041505 47 H 5.372214 6.965031 8.865006 7.545773 5.158427 48 H 6.703000 8.111942 9.924038 8.087221 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482285 5.996116 4.538620 0.000000 45 H 4.566524 7.201921 6.089779 1.771802 0.000000 46 H 3.494515 6.390570 6.054328 4.766694 4.410516 47 H 4.896105 6.869990 5.981362 4.904992 4.824706 48 H 3.557334 5.128211 4.538727 4.413890 4.739013 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671231229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000035 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000079 0.000000691 0.000000413 2 9 0.000000403 0.000001057 0.000000703 3 9 -0.000000442 0.000000335 -0.000000134 4 8 -0.000000123 -0.000000127 -0.000000068 5 7 0.000000742 -0.000000091 0.000000354 6 7 0.000000749 -0.000000578 0.000000205 7 7 0.000001066 -0.000000518 0.000000365 8 7 -0.000000006 -0.000000077 0.000000022 9 7 -0.000000386 -0.000002092 -0.000001123 10 6 0.000000933 -0.000000825 0.000000270 11 6 0.000000808 -0.000000180 0.000000432 12 6 0.000000534 0.000000194 0.000000335 13 6 0.000000116 0.000000328 0.000000173 14 6 -0.000000140 0.000000536 0.000000101 15 6 -0.000000650 0.000000882 -0.000000045 16 6 -0.000000343 0.000000665 0.000000069 17 6 0.000000031 0.000000287 0.000000054 18 6 -0.000000216 -0.000000057 0.000000110 19 6 -0.000000419 -0.000001652 -0.000001029 20 6 -0.000000194 -0.000000482 -0.000000376 21 6 -0.000000042 -0.000000599 -0.000000419 22 6 -0.000000163 -0.000001047 -0.000000511 23 6 -0.000000230 -0.000001357 -0.000000726 24 6 -0.000000435 -0.000001113 -0.000000794 25 6 -0.000000507 -0.000000691 -0.000000522 26 6 -0.000000017 0.000000534 0.000000136 27 6 -0.000000186 0.000000342 -0.000000011 28 6 -0.000000290 0.000000522 0.000000133 29 6 -0.000000047 0.000000884 0.000000272 30 6 0.000000061 0.000001111 0.000000535 31 6 -0.000000001 0.000000913 0.000000568 32 1 0.000001027 -0.000001134 0.000000117 33 1 0.000000942 0.000000207 0.000000626 34 1 -0.000000223 -0.000000113 -0.000000142 35 1 -0.000000045 0.000000980 0.000000367 36 1 0.000000028 0.000000268 0.000000077 37 1 0.000000140 -0.000000495 -0.000000111 38 1 0.000000011 -0.000001192 -0.000000487 39 1 -0.000000603 -0.000001330 -0.000000957 40 1 -0.000000483 -0.000000608 -0.000000575 41 1 -0.000000386 0.000000084 -0.000000194 42 1 -0.000000162 0.000001048 0.000000352 43 1 0.000000180 0.000001401 0.000000718 44 1 0.000000626 0.000000487 0.000000577 45 1 0.000000511 0.000000029 0.000000351 46 1 -0.000000776 0.000000539 -0.000000225 47 1 -0.000000789 0.000001047 -0.000000005 48 1 -0.000000684 0.000000986 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000048 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= -4.55D-12 DEPred=-9.78D-12 R= 4.65D-01 Trust test= 4.65D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00261 0.00306 0.00396 0.00533 Eigenvalues --- 0.00800 0.00941 0.01191 0.01378 0.01620 Eigenvalues --- 0.01795 0.01898 0.02044 0.02068 0.02079 Eigenvalues --- 0.02128 0.02139 0.02173 0.02178 0.02184 Eigenvalues --- 0.02187 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02403 Eigenvalues --- 0.02485 0.02500 0.03084 0.04602 0.04627 Eigenvalues --- 0.04857 0.05069 0.05406 0.05538 0.05585 Eigenvalues --- 0.05712 0.05959 0.06535 0.06637 0.07047 Eigenvalues --- 0.07453 0.08508 0.08543 0.09764 0.12622 Eigenvalues --- 0.14917 0.15523 0.15787 0.15905 0.15954 Eigenvalues --- 0.15997 0.15999 0.16000 0.16002 0.16011 Eigenvalues --- 0.16020 0.16063 0.16136 0.16863 0.18353 Eigenvalues --- 0.18895 0.19443 0.20610 0.22019 0.22092 Eigenvalues --- 0.22558 0.22900 0.23287 0.23362 0.23886 Eigenvalues --- 0.24168 0.24450 0.24709 0.24919 0.24978 Eigenvalues --- 0.25062 0.25259 0.25799 0.25952 0.26999 Eigenvalues --- 0.27641 0.28986 0.29375 0.29461 0.30914 Eigenvalues --- 0.32141 0.33492 0.34411 0.34476 0.34544 Eigenvalues --- 0.34632 0.34742 0.34814 0.34911 0.35326 Eigenvalues --- 0.35414 0.35457 0.35487 0.35493 0.35501 Eigenvalues --- 0.35677 0.35869 0.35972 0.36375 0.36750 Eigenvalues --- 0.39774 0.40075 0.40923 0.41717 0.42316 Eigenvalues --- 0.42881 0.44038 0.45364 0.45678 0.46582 Eigenvalues --- 0.46770 0.46822 0.47362 0.47523 0.47743 Eigenvalues --- 0.47979 0.48009 0.49033 0.51390 0.52142 Eigenvalues --- 0.52560 0.53765 0.54761 0.56444 0.59235 Eigenvalues --- 0.62649 0.67677 1.25861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.49252602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91048969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 -0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 -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 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.754095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979449 6.699206 2 9 0 -1.993400 10.817134 2.790044 3 9 0 2.391251 9.345359 -0.041549 4 8 0 1.083786 8.428272 4.480476 5 7 0 1.110920 11.214485 5.090745 6 7 0 2.125430 10.941171 5.939229 7 7 0 2.681436 12.650960 4.565652 8 7 0 -0.489312 7.380108 6.492301 9 7 0 3.766266 4.199827 11.972366 10 6 0 3.039734 11.827371 5.584470 11 6 0 1.459938 12.231510 4.281590 12 6 0 -0.109708 10.439038 5.114131 13 6 0 -0.053203 9.196323 4.182530 14 6 0 -1.352517 8.344487 4.379651 15 6 0 -1.369701 7.119356 3.455904 16 6 0 -1.475287 7.895662 5.810219 17 6 0 -2.183644 7.277660 8.054278 18 6 0 -0.864020 7.030417 7.772159 19 6 0 2.981163 4.681881 11.262227 20 6 0 0.123650 6.433702 8.681932 21 6 0 -0.110570 6.362932 10.063667 22 6 0 0.820032 5.787086 10.912865 23 6 0 2.016338 5.273739 10.389948 24 6 0 2.265929 5.345726 9.012311 25 6 0 1.325508 5.920979 8.171960 26 6 0 0.071780 9.645977 2.730695 27 6 0 1.188310 9.284860 1.974574 28 6 0 1.302952 9.709535 0.659559 29 6 0 0.339071 10.493220 0.044141 30 6 0 -0.779468 10.860586 0.785690 31 6 0 -0.891988 10.436121 2.099959 32 1 0 3.997225 11.884343 6.085036 33 1 0 0.802086 12.631983 3.522952 34 1 0 0.898580 7.980674 5.330050 35 1 0 -2.210882 8.979395 4.143957 36 1 0 -2.733840 7.070012 8.960849 37 1 0 -1.020665 6.776325 10.485663 38 1 0 0.630850 5.739814 11.979834 39 1 0 3.190894 4.948713 8.607879 40 1 0 1.514017 5.969841 7.105401 41 1 0 1.960968 8.672116 2.421670 42 1 0 0.462178 10.806221 -0.986534 43 1 0 -1.566014 11.471822 0.357066 44 1 0 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6.346356 9.526146 4.977155 5.927501 18 C 2.543228 6.358947 8.775522 4.072239 5.347598 19 C 8.188873 11.582983 12.242197 7.976693 9.179320 20 C 3.982868 7.642691 9.472006 4.748937 6.060298 21 C 4.699279 8.734447 10.829099 6.071585 7.054046 22 C 6.073834 9.959770 11.624510 6.958524 7.964821 23 C 6.764682 10.225741 11.204231 6.763327 8.012103 24 C 6.297186 9.316373 9.898745 5.606878 7.152277 25 C 4.981852 7.997031 8.962361 4.469004 6.128715 26 C 5.267952 2.374889 3.627073 2.359808 3.018256 27 C 6.424965 3.624380 2.348506 2.650323 3.666056 28 C 7.595394 4.078195 1.344831 4.035972 4.683712 29 C 7.844040 3.617364 2.352949 4.949715 5.155986 30 C 6.931757 2.343705 3.610220 4.799929 4.715116 31 C 5.611387 1.354436 4.068841 3.688089 3.682702 32 H 8.006535 6.919790 6.823535 4.796578 3.125392 33 H 6.777108 3.412561 5.102255 4.320578 2.136037 34 H 4.099454 4.781285 5.739731 0.977968 3.249598 35 H 2.845804 2.292960 6.231534 3.357353 4.114172 36 H 2.448624 7.257273 10.605985 6.040934 6.851025 37 H 4.423466 8.746251 11.360603 6.574185 7.303839 38 H 6.770122 10.822112 12.673303 7.979556 8.812606 39 H 7.122450 9.755125 9.735632 5.795057 7.480402 40 H 4.926396 7.377027 7.952519 3.622045 5.632727 41 H 6.561018 4.513738 2.589565 2.251131 3.782881 42 H 8.877502 4.504722 2.597775 5.994100 6.125428 43 H 7.374137 2.555514 4.510065 5.769501 5.444255 44 H 4.150813 2.316416 6.159254 3.361929 2.072212 45 H 3.497260 3.846011 6.772770 2.721230 2.044539 46 H 4.208527 4.651718 5.471332 2.630654 5.189883 47 H 3.463546 4.388916 6.572894 3.945770 5.962624 48 H 4.611343 3.467550 4.882059 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445735 0.000000 9 N 9.194391 11.289726 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975596 0.000000 11 C 2.203547 1.322380 5.676523 11.356722 2.087242 12 C 2.434906 3.603320 3.376463 10.049195 3.473855 13 C 3.298019 4.422618 2.970500 10.011737 4.295824 14 C 4.612068 5.903650 2.477588 10.051342 5.733580 15 C 5.743615 6.945639 3.172188 10.364937 6.792593 16 C 4.717726 6.437403 1.305059 8.894107 5.991220 17 C 6.038449 8.044368 2.306736 7.760535 7.354148 18 C 5.252661 7.378513 1.378669 6.862472 6.560187 19 C 8.261072 10.413461 6.486665 1.163211 9.126795 20 C 5.643299 7.882913 2.462903 5.393126 6.869460 21 C 6.555225 8.806973 3.732660 4.832392 7.736131 22 C 7.280503 9.532298 4.877858 3.510303 8.354874 23 C 7.206982 9.422747 5.089866 2.592215 8.190852 24 C 6.385341 8.562235 4.252119 3.510844 7.372964 25 C 5.552233 7.754782 2.871217 4.833503 6.672267 26 C 4.023642 4.382613 4.427037 11.345407 4.659534 27 C 4.397733 4.502638 5.181925 11.509095 4.787848 28 C 5.483458 5.080331 6.531410 12.822028 5.635280 29 C 6.176067 5.530514 7.208082 13.915280 6.306249 30 C 5.916409 5.428758 6.690540 13.790255 6.208805 31 C 4.909163 4.873861 5.366007 12.571997 5.434688 32 H 2.101058 2.151169 6.370479 9.683274 1.081943 33 H 3.232411 2.149312 6.169840 12.299603 3.147114 34 H 3.262024 5.057118 1.907289 8.163259 4.409801 35 H 5.086765 6.131313 3.322084 10.947811 6.144511 36 H 6.908587 8.932522 3.350790 7.717420 8.207713 37 H 6.921989 9.124879 4.073553 5.635897 8.125368 38 H 8.110289 10.341128 5.835953 3.493201 9.152145 39 H 6.645785 8.713423 4.891960 3.494518 7.515303 40 H 5.142753 7.242274 2.525484 5.647382 6.241130 41 H 4.189138 4.576782 4.923737 10.699358 4.595941 42 H 7.123960 6.257391 8.281096 14.916251 7.131945 43 H 6.713337 6.094539 7.452685 14.704772 6.976036 44 H 3.262761 3.955169 4.085981 10.978906 4.118081 45 H 2.525166 4.187268 2.767047 9.223704 3.752560 46 H 5.647807 6.985258 2.990132 9.638221 6.683541 47 H 6.642759 7.932544 3.470413 10.546404 7.752802 48 H 6.086723 6.954828 4.179227 11.326932 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566109 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969529 2.522581 1.504341 2.481250 17 C 7.214533 4.789570 4.817726 3.915582 4.672538 18 C 6.681035 4.387801 4.270131 3.670766 4.346686 19 C 10.394244 8.972035 8.928028 8.919940 9.263367 20 C 7.400220 5.369020 5.282800 4.933538 5.478283 21 C 8.386842 6.411907 6.528337 6.146303 6.769056 22 C 9.268975 7.492022 7.594923 7.344601 7.885185 23 C 9.275354 7.683399 7.629005 7.543365 7.934263 24 C 8.393054 6.839684 6.597898 6.599035 6.872934 25 C 7.414570 5.641189 5.342684 5.237062 5.562503 26 C 3.319222 2.518462 1.525002 2.538021 2.997934 27 C 3.752179 3.588007 2.534612 3.622774 3.664309 28 C 4.416345 4.729798 3.809706 4.770110 4.655281 29 C 4.715291 5.090102 4.354547 5.125931 5.093426 30 C 4.372149 4.400192 3.851721 4.424443 4.634137 31 C 3.676206 3.114034 2.564714 3.127941 3.614931 32 H 3.132215 4.460769 5.220243 6.637669 7.643384 33 H 1.081055 2.858711 3.601433 4.874307 5.925387 34 H 4.414067 2.665861 1.923667 2.470437 3.065843 35 H 4.906130 2.736189 2.168900 1.093366 2.154239 36 H 8.131684 5.747489 5.877019 4.951739 5.671660 37 H 8.625715 6.564957 6.820694 6.312895 7.046772 38 H 10.104081 8.352784 8.556479 8.275315 8.863561 39 H 8.645930 7.296842 6.939025 7.074728 7.214815 40 H 6.869158 5.155129 4.627044 4.613640 4.791246 41 H 4.047174 3.828715 2.726225 3.862669 3.817599 42 H 5.547982 6.138403 5.438438 6.176503 6.056733 43 H 5.013521 5.081057 4.701134 5.099704 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091279 2.177372 2.732892 4.178993 46 H 6.091290 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710567 3.515003 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424896 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486911 3.718374 1.402648 26 C 3.865292 6.247911 5.756148 10.290471 6.763033 27 C 4.872042 7.236140 6.550310 10.519612 7.365545 28 C 6.126830 8.529492 7.903323 11.853702 8.745302 29 C 6.579275 8.992565 8.553403 12.907276 9.546598 30 C 5.875443 8.224442 7.967942 12.730930 9.097448 31 C 4.534335 6.862810 6.616151 11.491724 7.770023 32 H 6.777425 7.956292 7.073803 8.928110 7.173419 33 H 5.731558 7.623403 7.225595 11.307028 8.092839 34 H 2.423435 4.173219 3.158108 7.099994 3.772102 35 H 2.119435 4.264652 4.333175 9.802843 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866414 5.069155 4.648098 2.675473 3.408062 39 H 6.187460 5.883547 4.634031 2.675958 3.408616 40 H 3.784471 4.035276 2.687833 4.592446 2.152612 41 H 4.888046 7.130820 6.269248 9.752857 6.897617 42 H 7.643362 10.059195 9.629653 13.924258 10.616627 43 H 6.521811 8.787464 8.671936 13.627276 9.876285 44 H 3.379929 5.139738 5.008942 9.885377 6.130803 45 H 2.556606 3.927221 3.540233 8.132849 4.485814 46 H 2.766990 4.796156 4.187600 8.573788 5.083953 47 H 2.690426 4.482097 4.395355 9.435846 5.582042 48 H 3.436361 5.706850 5.403197 10.241522 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077380 9.031164 7.922445 6.712287 27 C 8.698171 9.605368 9.359126 8.136816 7.052808 28 C 10.081421 10.988590 10.717541 9.473047 8.413669 29 C 10.846768 11.853615 11.708627 10.518439 9.377627 30 C 10.332337 11.439340 11.457363 10.361729 9.131682 31 C 8.978983 10.109988 10.189822 9.146867 7.884985 32 H 7.949181 8.401133 8.133650 7.370199 6.859667 33 H 9.105762 10.072922 10.137742 9.239342 8.180759 34 H 5.103196 5.998819 5.846320 4.729867 3.535684 35 H 6.804422 8.074367 8.403195 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288998 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247650 9.040217 8.662880 7.388804 6.406122 42 H 11.923834 12.919578 12.745514 11.534619 10.415802 43 H 11.065133 12.224334 12.325104 11.275021 10.012258 44 H 7.095304 8.254037 8.567343 7.791141 6.554771 45 H 5.426173 6.526812 6.825735 6.107320 4.917477 46 H 6.440706 7.428293 7.307531 6.150619 4.920048 47 H 6.779487 7.936275 8.091790 7.127099 5.814744 48 H 7.831958 8.934995 8.935011 7.822213 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627699 5.616335 6.436201 7.197897 7.207492 33 H 3.174468 3.708083 4.121964 4.109844 3.623778 34 H 3.195853 3.611656 4.996595 5.879351 5.635685 35 H 2.766258 4.044012 5.002116 5.059884 4.106798 36 H 7.302185 8.312451 9.600738 10.033385 9.220697 37 H 8.340735 9.143902 10.514524 11.166448 10.527528 38 H 10.055706 10.629362 12.014950 12.850711 12.390325 39 H 8.144596 8.173937 9.455450 10.593019 10.578311 40 H 5.893392 6.117256 7.455114 8.467753 8.313736 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995689 4.060032 45 H 3.463040 4.490924 5.717380 6.142555 5.438060 46 H 3.324185 3.653419 4.731942 5.436456 5.219782 47 H 4.007327 4.726412 5.637022 5.956949 5.402400 48 H 2.666401 3.192198 3.926334 4.232135 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117147 4.163190 0.000000 34 H 4.434957 5.040856 4.990951 0.000000 35 H 2.835394 7.123700 4.775461 3.474625 0.000000 36 H 7.860974 8.761011 8.544531 5.215983 5.207847 37 H 9.150448 8.404558 9.278497 5.631545 6.818164 38 H 11.044739 9.156220 10.911011 7.022304 8.942666 39 H 9.441112 7.424141 9.518168 5.019129 8.084069 40 H 7.126778 6.495290 7.597692 2.752105 5.630491 41 H 3.369654 5.280624 4.270407 3.172607 4.523829 42 H 3.390749 7.979098 4.876926 6.933498 6.066670 43 H 2.136507 7.995589 4.120279 6.556897 4.579147 44 H 2.813144 5.156259 2.673827 3.644905 2.556495 45 H 4.109433 4.603037 3.785245 2.558527 3.022949 46 H 4.246893 7.426852 6.270549 2.645872 3.063030 47 H 4.426080 8.601690 6.839898 3.874085 2.512167 48 H 3.062228 7.887438 5.749502 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312202 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207851 8.804098 10.085936 7.324317 5.425808 42 H 11.096135 12.249497 13.922055 11.567586 9.485586 43 H 9.734722 11.177368 13.144232 11.543614 9.235713 44 H 6.030640 7.107270 9.061323 8.306259 6.113474 45 H 4.832599 5.528769 7.345098 6.678529 4.606662 46 H 5.807074 6.876319 8.453211 6.377317 4.041511 47 H 5.372205 6.965009 8.864984 7.545777 5.158439 48 H 6.702995 8.111935 9.924030 8.087218 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996109 4.538612 0.000000 45 H 4.566529 7.201920 6.089774 1.771802 0.000000 46 H 3.494513 6.390568 6.054326 4.766695 4.410516 47 H 4.896102 6.869985 5.981359 4.904995 4.824702 48 H 3.557331 5.128207 4.538724 4.413890 4.739010 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669071755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000035 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2415 72. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000027 0.000000742 0.000000268 2 9 0.000000246 0.000001140 0.000000613 3 9 -0.000000451 0.000000344 -0.000000114 4 8 -0.000000122 0.000000051 -0.000000301 5 7 0.000000615 -0.000000170 0.000000297 6 7 0.000000843 -0.000000624 0.000000295 7 7 0.000001003 -0.000000562 0.000000384 8 7 -0.000000361 0.000000236 -0.000000266 9 7 -0.000000414 -0.000002050 -0.000001154 10 6 0.000000909 -0.000000747 0.000000125 11 6 0.000001041 -0.000000001 0.000000548 12 6 0.000000507 0.000000092 0.000000363 13 6 -0.000000014 0.000000419 0.000000173 14 6 -0.000000268 0.000000637 0.000000285 15 6 -0.000000644 0.000000784 0.000000031 16 6 -0.000000030 0.000000256 0.000000130 17 6 -0.000000125 0.000000351 0.000000077 18 6 -0.000000061 -0.000000119 -0.000000182 19 6 -0.000000528 -0.000001634 -0.000001115 20 6 -0.000000171 -0.000000457 -0.000000315 21 6 -0.000000030 -0.000000693 -0.000000172 22 6 0.000000164 -0.000001132 -0.000000576 23 6 -0.000000333 -0.000001285 -0.000000696 24 6 -0.000000522 -0.000001172 -0.000000600 25 6 -0.000000220 -0.000000808 -0.000000569 26 6 0.000000015 0.000000507 0.000000325 27 6 -0.000000201 0.000000321 0.000000030 28 6 -0.000000294 0.000000561 0.000000025 29 6 -0.000000157 0.000000916 0.000000391 30 6 0.000000118 0.000001068 0.000000536 31 6 0.000000148 0.000000976 0.000000343 32 1 0.000001019 -0.000001148 0.000000095 33 1 0.000000901 0.000000183 0.000000650 34 1 -0.000000149 -0.000000213 -0.000000053 35 1 -0.000000016 0.000000916 0.000000422 36 1 0.000000018 0.000000280 0.000000220 37 1 0.000000103 -0.000000406 -0.000000126 38 1 0.000000023 -0.000001141 -0.000000547 39 1 -0.000000669 -0.000001331 -0.000000952 40 1 -0.000000555 -0.000000620 -0.000000590 41 1 -0.000000293 0.000000011 -0.000000141 42 1 -0.000000151 0.000001032 0.000000391 43 1 0.000000216 0.000001378 0.000000741 44 1 0.000000671 0.000000445 0.000000605 45 1 0.000000551 0.000000095 0.000000355 46 1 -0.000000819 0.000000544 -0.000000250 47 1 -0.000000791 0.000001026 -0.000000030 48 1 -0.000000695 0.000001002 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000064 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= 9.55D-12 DEPred=-9.75D-12 R=-9.79D-01 Trust test=-9.79D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00270 0.00303 0.00397 0.00502 Eigenvalues --- 0.00802 0.00946 0.01227 0.01359 0.01622 Eigenvalues --- 0.01795 0.01903 0.02046 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02173 0.02180 0.02184 Eigenvalues --- 0.02185 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02403 Eigenvalues --- 0.02485 0.02502 0.03101 0.04599 0.04627 Eigenvalues --- 0.04909 0.05074 0.05406 0.05539 0.05586 Eigenvalues --- 0.05714 0.05977 0.06502 0.06643 0.07046 Eigenvalues --- 0.07453 0.08481 0.08545 0.09789 0.12611 Eigenvalues --- 0.14893 0.15524 0.15794 0.15902 0.15956 Eigenvalues --- 0.15996 0.15999 0.16001 0.16002 0.16012 Eigenvalues --- 0.16021 0.16066 0.16136 0.16856 0.18422 Eigenvalues --- 0.18838 0.19417 0.20640 0.22030 0.22111 Eigenvalues --- 0.22607 0.22901 0.23257 0.23362 0.23879 Eigenvalues --- 0.24143 0.24498 0.24711 0.24916 0.24978 Eigenvalues --- 0.25063 0.25238 0.25796 0.25953 0.27071 Eigenvalues --- 0.27605 0.28922 0.29398 0.29499 0.30900 Eigenvalues --- 0.32125 0.33495 0.34427 0.34478 0.34544 Eigenvalues --- 0.34639 0.34739 0.34816 0.34899 0.35328 Eigenvalues --- 0.35414 0.35458 0.35486 0.35494 0.35503 Eigenvalues --- 0.35680 0.35871 0.35969 0.36388 0.36751 Eigenvalues --- 0.39766 0.40109 0.40855 0.41725 0.42323 Eigenvalues --- 0.42862 0.44093 0.45369 0.45740 0.46595 Eigenvalues --- 0.46763 0.46815 0.47372 0.47526 0.47755 Eigenvalues --- 0.47994 0.48022 0.49087 0.51366 0.52187 Eigenvalues --- 0.52526 0.53745 0.54763 0.56365 0.59224 Eigenvalues --- 0.62776 0.67711 1.25860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.83963492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90313800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 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0.00000 0.00000 1.85600 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 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-0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000029 0.000004 NO Predicted change in Energy=-1.644997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979445 6.699202 2 9 0 -1.993399 10.817131 2.790042 3 9 0 2.391267 9.345376 -0.041537 4 8 0 1.083786 8.428266 4.480474 5 7 0 1.110911 11.214484 5.090748 6 7 0 2.125435 10.941166 5.939214 7 7 0 2.681407 12.650982 4.565659 8 7 0 -0.489314 7.380096 6.492294 9 7 0 3.766264 4.199828 11.972367 10 6 0 3.039725 11.827380 5.584458 11 6 0 1.459909 12.231525 4.281605 12 6 0 -0.109711 10.439027 5.114138 13 6 0 -0.053203 9.196317 4.182530 14 6 0 -1.352517 8.344478 4.379646 15 6 0 -1.369697 7.119349 3.455896 16 6 0 -1.475289 7.895650 5.810213 17 6 0 -2.183642 7.277660 8.054276 18 6 0 -0.864020 7.030412 7.772155 19 6 0 2.981161 4.681881 11.262227 20 6 0 0.123651 6.433700 8.681929 21 6 0 -0.110548 6.362977 10.063670 22 6 0 0.820054 5.787133 10.912870 23 6 0 2.016337 5.273739 10.389948 24 6 0 2.265906 5.345678 9.012304 25 6 0 1.325487 5.920930 8.171951 26 6 0 0.071783 9.645977 2.730699 27 6 0 1.188317 9.284865 1.974580 28 6 0 1.302965 9.709546 0.659568 29 6 0 0.339085 10.493231 0.044148 30 6 0 -0.779458 10.860592 0.785694 31 6 0 -0.891983 10.436122 2.099960 32 1 0 3.997222 11.884352 6.085012 33 1 0 0.802043 12.632005 3.522982 34 1 0 0.898581 7.980664 5.330046 35 1 0 -2.210883 8.979385 4.143952 36 1 0 -2.733835 7.070017 8.960850 37 1 0 -1.020624 6.776410 10.485668 38 1 0 0.630890 5.739900 11.979843 39 1 0 3.190854 4.948628 8.607868 40 1 0 1.513978 5.969756 7.105388 41 1 0 1.960975 8.672121 2.421678 42 1 0 0.462196 10.806236 -0.986525 43 1 0 -1.566004 11.471828 0.357069 44 1 0 -0.941696 11.087872 4.836121 45 1 0 -0.251794 10.115155 6.146518 46 1 0 -0.489971 6.497021 3.635537 47 1 0 -2.265054 6.519389 3.637524 48 1 0 -1.371432 7.427333 2.407497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246565 4.795746 0.000000 5 N 5.446975 3.884312 5.610100 2.852399 0.000000 6 N 5.938581 5.186277 6.195691 3.086684 1.350502 7 N 7.632992 5.326316 5.677805 4.515638 2.192191 8 N 2.556054 5.270878 7.406147 2.760565 4.384927 9 N 9.349230 12.699509 13.141581 9.011317 10.179046 10 C 7.218844 5.844802 6.183256 4.074120 2.083198 11 C 6.596135 4.018782 5.280799 3.826983 1.345691 12 C 4.088688 3.015405 5.833690 2.422628 1.446306 13 C 4.036799 2.886247 4.882663 1.404072 2.500604 14 C 2.848724 3.008585 5.879164 2.439828 3.848517 15 C 3.715550 3.808669 5.597507 2.963546 5.059278 16 C 1.737234 4.233783 7.162048 2.932704 4.268574 17 C 1.714641 6.346354 9.526144 4.977152 5.927492 18 C 2.543228 6.358946 8.775519 4.072236 5.347594 19 C 8.188872 11.582982 12.242190 7.976691 9.179319 20 C 3.982868 7.642690 9.472001 4.748934 6.060295 21 C 4.699280 8.734431 10.829081 6.071567 7.054009 22 C 6.073835 9.959756 11.624492 6.958509 7.964788 23 C 6.764681 10.225740 11.204225 6.763325 8.012101 24 C 6.297184 9.316385 9.898754 5.606892 7.152308 25 C 4.981851 7.997046 8.962371 4.469021 6.128750 26 C 5.267949 2.374890 3.627073 2.359807 3.018250 27 C 6.424964 3.624381 2.348506 2.650319 3.666050 28 C 7.595394 4.078195 1.344831 4.035969 4.683703 29 C 7.844041 3.617364 2.352948 4.949712 5.155976 30 C 6.931758 2.343705 3.610220 4.799927 4.715106 31 C 5.611386 1.354436 4.068841 3.688088 3.682695 32 H 8.006541 6.919779 6.823496 4.796580 3.125392 33 H 6.777086 3.412546 5.102290 4.320601 2.136037 34 H 4.099454 4.781288 5.739726 0.977968 3.249607 35 H 2.845803 2.292964 6.231537 3.357354 4.114172 36 H 2.448626 7.257271 10.605984 6.040930 6.851013 37 H 4.423468 8.746221 11.360573 6.574156 7.303774 38 H 6.770124 10.822089 12.673277 7.979533 8.812555 39 H 7.122448 9.755148 9.735653 5.795084 7.480458 40 H 4.926393 7.377056 7.952545 3.622085 5.632797 41 H 6.561016 4.513738 2.589565 2.251126 3.782876 42 H 8.877504 4.504722 2.597775 5.994097 6.125417 43 H 7.374138 2.555514 4.510064 5.769500 5.444246 44 H 4.150792 2.316424 6.159259 3.361929 2.072212 45 H 3.497255 3.846023 6.772765 2.721226 2.044539 46 H 4.208533 4.651721 5.471337 2.630654 5.189887 47 H 3.463556 4.388918 6.572900 3.945770 5.962626 48 H 4.611348 3.467551 4.882065 3.365590 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452418 6.445745 0.000000 9 N 9.194394 11.289741 7.632513 0.000000 10 C 1.321800 1.358184 5.749488 9.975610 0.000000 11 C 2.203547 1.322380 5.676529 11.356727 2.087242 12 C 2.434907 3.603320 3.376458 10.049184 3.473856 13 C 3.298014 4.422623 2.970498 10.011733 4.295824 14 C 4.612070 5.903653 2.477587 10.051342 5.733583 15 C 5.743614 6.945645 3.172188 10.364940 6.792594 16 C 4.717735 6.437408 1.305059 8.894106 5.991228 17 C 6.038452 8.044361 2.306736 7.760533 7.354150 18 C 5.252667 7.378515 1.378669 6.862472 6.560194 19 C 8.261076 10.413474 6.486665 1.163211 9.126809 20 C 5.643304 7.882919 2.462904 5.393125 6.869469 21 C 6.555194 8.806938 3.732656 4.832391 7.736101 22 C 7.280476 9.532269 4.877855 3.510302 8.354849 23 C 7.206987 9.422758 5.089866 2.592215 8.190865 24 C 6.385382 8.562288 4.252123 3.510843 7.373018 25 C 5.552279 7.754835 2.871222 4.833502 6.672322 26 C 4.023627 4.382610 4.427036 11.345403 4.659522 27 C 4.397709 4.502638 5.181923 11.509090 4.787829 28 C 5.483430 5.080324 6.531408 12.822022 5.635255 29 C 6.176041 5.530499 7.208081 13.915275 6.306222 30 C 5.916390 5.428740 6.690540 13.790251 6.208782 31 C 4.909149 4.873848 5.366007 12.571994 5.434671 32 H 2.101058 2.151168 6.370495 9.683295 1.081943 33 H 3.232411 2.149312 6.169843 12.299606 3.147114 34 H 3.262028 5.057137 1.907289 8.163256 4.409813 35 H 5.086767 6.131310 3.322083 10.947809 6.144511 36 H 6.908588 8.932510 3.350790 7.717416 8.207712 37 H 6.921931 9.124810 4.073544 5.635898 8.125306 38 H 8.110242 10.341074 5.835948 3.493200 9.152095 39 H 6.645852 8.713510 4.891966 3.494517 7.515390 40 H 5.142835 7.242368 2.525494 5.647382 6.241225 41 H 4.189114 4.576791 4.923734 10.699353 4.595927 42 H 7.123933 6.257374 8.281095 14.916245 7.131914 43 H 6.713320 6.094516 7.452685 14.704768 6.976012 44 H 3.262764 3.955166 4.085971 10.978891 4.118081 45 H 2.525170 4.187267 2.767042 9.223687 3.752562 46 H 5.647805 6.985271 2.990131 9.638225 6.683545 47 H 6.642761 7.932549 3.470415 10.546410 7.752805 48 H 6.086717 6.954831 4.179226 11.326935 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392906 1.554160 0.000000 14 C 4.798801 2.543851 1.566110 0.000000 15 C 5.901086 3.918876 2.564167 1.534455 0.000000 16 C 5.454525 2.969527 2.522581 1.504341 2.481250 17 C 7.214519 4.789556 4.817720 3.915582 4.672544 18 C 6.681030 4.387789 4.270126 3.670766 4.346690 19 C 10.394249 8.972024 8.928024 8.919939 9.263370 20 C 7.400218 5.369008 5.282795 4.933538 5.478287 21 C 8.386803 6.411868 6.528316 6.146297 6.769065 22 C 9.268942 7.491988 7.594905 7.344597 7.885193 23 C 9.275357 7.683388 7.629000 7.543365 7.934266 24 C 8.393095 6.839698 6.597909 6.599039 6.872932 25 C 7.414612 5.641207 5.342698 5.237067 5.562500 26 C 3.319226 2.518462 1.525002 2.538022 2.997937 27 C 3.752190 3.588006 2.534611 3.622776 3.664313 28 C 4.416352 4.729797 3.809705 4.770112 4.655286 29 C 4.715289 5.090103 4.354547 5.125933 5.093431 30 C 4.372141 4.400194 3.851721 4.424445 4.634141 31 C 3.676200 3.114036 2.564715 3.127943 3.614935 32 H 3.132214 4.460769 5.220241 6.637672 7.643385 33 H 1.081055 2.858710 3.601445 4.874309 5.925398 34 H 4.414085 2.665862 1.923668 2.470438 3.065842 35 H 4.906127 2.736191 2.168901 1.093366 2.154239 36 H 8.131666 5.747474 5.877013 4.951739 5.671668 37 H 8.625644 6.564897 6.820660 6.312884 7.046783 38 H 10.104026 8.352736 8.556453 8.275309 8.863572 39 H 8.646000 7.296874 6.939048 7.074736 7.214810 40 H 6.869237 5.155174 4.627078 4.613650 4.791236 41 H 4.047191 3.828712 2.726224 3.862670 3.817602 42 H 5.547979 6.138404 5.438438 6.176506 6.056738 43 H 5.013509 5.081060 4.701135 5.099707 5.346526 44 H 2.717193 1.091096 2.189653 2.811290 4.223432 45 H 3.299523 1.091278 2.177372 2.732897 4.178996 46 H 6.091303 4.227324 2.788578 2.170434 1.092466 47 H 6.849721 4.710567 3.515004 2.171271 1.092979 48 H 5.882944 4.241243 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610916 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722659 3.028536 2.502845 3.717699 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545475 4.944578 3.764670 2.452421 2.425324 25 C 4.161932 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247907 5.756144 10.290467 6.763029 27 C 4.872042 7.236137 6.550307 10.519607 7.365541 28 C 6.126830 8.529490 7.903320 11.853697 8.745298 29 C 6.579276 8.992563 8.553401 12.907271 9.546595 30 C 5.875445 8.224441 7.967940 12.730926 9.097446 31 C 4.534337 6.862808 6.616149 11.491721 7.770020 32 H 6.777436 7.956299 7.073815 8.928131 7.173434 33 H 5.731555 7.623382 7.225585 11.307030 8.092833 34 H 2.423437 4.173217 3.158106 7.099991 3.772100 35 H 2.119434 4.264650 4.333173 9.802841 5.702964 36 H 3.491722 1.080604 2.216027 6.607626 2.940735 37 H 4.829006 2.741446 2.729871 4.583054 2.163397 38 H 6.866410 5.069159 4.648098 2.675473 3.408061 39 H 6.187464 5.883542 4.634031 2.675957 3.408616 40 H 3.784477 4.035269 2.687833 4.592446 2.152612 41 H 4.888045 7.130816 6.269243 9.752851 6.897611 42 H 7.643363 10.059194 9.629651 13.924253 10.616624 43 H 6.521813 8.787464 8.671935 13.627272 9.876283 44 H 3.379919 5.139715 5.008923 9.885361 6.130785 45 H 2.556608 3.927207 3.540220 8.132831 4.485798 46 H 2.766990 4.796163 4.187604 8.573791 5.083957 47 H 2.690427 4.482109 4.395362 9.435852 5.582049 48 H 3.436361 5.706856 5.403200 10.241524 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401913 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036405 9.077363 9.031160 7.922457 6.712301 27 C 8.698152 9.605351 9.359121 8.136827 7.052820 28 C 10.081402 10.988572 10.717535 9.473057 8.413680 29 C 10.846750 11.853599 11.708622 10.518449 9.377639 30 C 10.332320 11.439324 11.457360 10.361740 9.131695 31 C 8.978965 10.109972 10.189819 9.146878 7.884998 32 H 7.949156 8.401112 8.133670 7.370262 6.859729 33 H 9.105720 10.072886 10.137742 9.239379 8.180797 34 H 5.103180 5.998805 5.846317 4.729879 3.535700 35 H 6.804415 8.074361 8.403193 7.546279 6.171291 36 H 2.932193 4.252800 5.275706 5.288990 4.291953 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247630 9.040199 8.662874 7.388814 6.406133 42 H 11.923816 12.919561 12.745509 11.534628 10.415813 43 H 11.065117 12.224318 12.325101 11.275032 10.012271 44 H 7.095260 8.253998 8.567327 7.791150 6.554782 45 H 5.426129 6.526772 6.825718 6.107329 4.917491 46 H 6.440717 7.428303 7.307535 6.150616 4.920043 47 H 6.779507 7.936293 8.091797 7.127093 5.814737 48 H 7.831965 8.935001 8.935013 7.822212 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627683 5.616309 6.436167 7.197862 7.207464 33 H 3.174486 3.708114 4.121994 4.109863 3.623783 34 H 3.195852 3.611653 4.996591 5.879349 5.635685 35 H 2.766260 4.044014 5.002119 5.059887 4.106801 36 H 7.302181 8.312448 9.600737 10.033384 9.220696 37 H 8.340703 9.143871 10.514494 11.166419 10.527498 38 H 10.055680 10.629336 12.014924 12.850685 12.390301 39 H 8.144619 8.173959 9.455472 10.593041 10.578332 40 H 5.893423 6.117285 7.455142 8.467780 8.313763 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164582 43 H 3.413238 3.871102 3.380551 2.164471 1.084427 44 H 2.745724 3.997024 4.937800 4.995698 4.060041 45 H 3.463041 4.490920 5.717378 6.142556 5.438064 46 H 3.324188 3.653423 4.731947 5.436460 5.219786 47 H 4.007329 4.726416 5.637027 5.956955 5.402404 48 H 2.666404 3.192202 3.926340 4.232141 3.842908 31 32 33 34 35 31 C 0.000000 32 H 6.471657 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040867 4.990970 0.000000 35 H 2.835398 7.123701 4.775454 3.474626 0.000000 36 H 7.860972 8.761016 8.544504 5.215981 5.207847 37 H 9.150417 8.404501 9.278422 5.631520 6.818150 38 H 11.044714 9.156174 10.910953 7.022284 8.942657 39 H 9.441134 7.424238 9.518234 5.019151 8.084078 40 H 7.126806 6.495391 7.597765 2.752145 5.630502 41 H 3.369654 5.280602 4.270443 3.172602 4.523830 42 H 3.390749 7.979059 4.876944 6.933496 6.066674 43 H 2.136507 7.995561 4.120275 6.556898 4.579151 44 H 2.813152 5.156260 2.673818 3.644903 2.556492 45 H 4.109439 4.603040 3.785240 2.558523 3.022957 46 H 4.246896 7.426855 6.270566 2.645871 3.063030 47 H 4.426084 8.601693 6.839903 3.874085 2.512166 48 H 3.062231 7.887432 5.749514 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312222 0.000000 38 H 4.712208 2.456503 0.000000 39 H 6.302923 4.960188 4.306941 0.000000 40 H 4.764161 4.301302 4.959132 2.472259 0.000000 41 H 8.207847 8.804067 10.085910 7.324340 5.425838 42 H 11.096135 12.249468 13.922030 11.567607 9.485612 43 H 9.734722 11.177339 13.144208 11.543636 9.235740 44 H 6.030615 7.107202 9.061269 8.306285 6.113511 45 H 4.832583 5.528702 7.345044 6.678554 4.606703 46 H 5.807083 6.876333 8.453225 6.377310 4.041496 47 H 5.372219 6.965037 8.865008 7.545763 5.158416 48 H 6.703003 8.111943 9.924038 8.087215 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482285 5.996118 4.538622 0.000000 45 H 4.566522 7.201921 6.089780 1.771802 0.000000 46 H 3.494517 6.390572 6.054329 4.766694 4.410516 47 H 4.896106 6.869991 5.981363 4.904991 4.824706 48 H 3.557335 5.128212 4.538728 4.413890 4.739013 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670571700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000038 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2618 2499. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000066 0.000000659 0.000000483 2 9 0.000000448 0.000001036 0.000000704 3 9 -0.000000405 0.000000324 -0.000000168 4 8 -0.000000107 -0.000000167 -0.000000076 5 7 0.000000733 -0.000000151 0.000000443 6 7 0.000000671 -0.000000506 0.000000110 7 7 0.000001211 -0.000000463 0.000000350 8 7 -0.000000013 -0.000000128 -0.000000025 9 7 -0.000000427 -0.000002073 -0.000001158 10 6 0.000000911 -0.000000861 0.000000297 11 6 0.000000702 -0.000000299 0.000000496 12 6 0.000000607 0.000000212 0.000000301 13 6 0.000000134 0.000000412 0.000000133 14 6 -0.000000132 0.000000483 0.000000074 15 6 -0.000000651 0.000000915 -0.000000044 16 6 -0.000000279 0.000000698 0.000000139 17 6 0.000000005 0.000000284 0.000000022 18 6 -0.000000229 0.000000003 0.000000138 19 6 -0.000000242 -0.000001742 -0.000000881 20 6 -0.000000203 -0.000000480 -0.000000380 21 6 -0.000000071 -0.000000582 -0.000000444 22 6 -0.000000265 -0.000001005 -0.000000504 23 6 -0.000000256 -0.000001353 -0.000000710 24 6 -0.000000432 -0.000001089 -0.000000910 25 6 -0.000000542 -0.000000668 -0.000000563 26 6 -0.000000032 0.000000540 0.000000086 27 6 -0.000000209 0.000000341 0.000000016 28 6 -0.000000325 0.000000521 0.000000183 29 6 -0.000000021 0.000000889 0.000000230 30 6 0.000000036 0.000001112 0.000000578 31 6 -0.000000009 0.000000892 0.000000602 32 1 0.000001038 -0.000001124 0.000000111 33 1 0.000000933 0.000000243 0.000000596 34 1 -0.000000224 -0.000000136 -0.000000084 35 1 -0.000000046 0.000000999 0.000000357 36 1 0.000000033 0.000000259 0.000000059 37 1 0.000000155 -0.000000513 -0.000000116 38 1 0.000000007 -0.000001201 -0.000000466 39 1 -0.000000575 -0.000001333 -0.000000963 40 1 -0.000000477 -0.000000602 -0.000000565 41 1 -0.000000406 0.000000097 -0.000000206 42 1 -0.000000162 0.000001051 0.000000339 43 1 0.000000173 0.000001407 0.000000710 44 1 0.000000618 0.000000494 0.000000576 45 1 0.000000507 0.000000040 0.000000338 46 1 -0.000000771 0.000000544 -0.000000221 47 1 -0.000000792 0.000001042 -0.000000005 48 1 -0.000000684 0.000000983 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000611 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 0.000000068 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= -1.86D-11 DEPred=-1.64D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00259 0.00306 0.00397 0.00528 Eigenvalues --- 0.00800 0.00940 0.01186 0.01388 0.01619 Eigenvalues --- 0.01795 0.01900 0.02043 0.02068 0.02079 Eigenvalues --- 0.02129 0.02139 0.02173 0.02178 0.02184 Eigenvalues --- 0.02187 0.02202 0.02208 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02401 Eigenvalues --- 0.02485 0.02500 0.03086 0.04600 0.04626 Eigenvalues --- 0.04856 0.05071 0.05408 0.05538 0.05583 Eigenvalues --- 0.05721 0.05964 0.06539 0.06646 0.07046 Eigenvalues --- 0.07456 0.08520 0.08546 0.09767 0.12617 Eigenvalues --- 0.14920 0.15520 0.15786 0.15893 0.15954 Eigenvalues --- 0.15997 0.15999 0.16001 0.16002 0.16012 Eigenvalues --- 0.16021 0.16067 0.16142 0.16871 0.18343 Eigenvalues --- 0.18873 0.19415 0.20589 0.22017 0.22083 Eigenvalues --- 0.22538 0.22903 0.23273 0.23359 0.23881 Eigenvalues --- 0.24162 0.24458 0.24715 0.24913 0.24976 Eigenvalues --- 0.25064 0.25241 0.25800 0.25943 0.26962 Eigenvalues --- 0.27599 0.29026 0.29382 0.29459 0.30950 Eigenvalues --- 0.32154 0.33516 0.34412 0.34479 0.34542 Eigenvalues --- 0.34627 0.34741 0.34814 0.34960 0.35327 Eigenvalues --- 0.35414 0.35458 0.35485 0.35493 0.35502 Eigenvalues --- 0.35679 0.35874 0.35975 0.36376 0.36768 Eigenvalues --- 0.39756 0.40108 0.40879 0.41741 0.42318 Eigenvalues --- 0.42883 0.44024 0.45365 0.45666 0.46588 Eigenvalues --- 0.46780 0.46827 0.47360 0.47542 0.47746 Eigenvalues --- 0.47994 0.48043 0.49049 0.51373 0.52114 Eigenvalues --- 0.52520 0.53726 0.54693 0.56333 0.59239 Eigenvalues --- 0.62671 0.67637 1.25814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.76120799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91122917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00001 -0.00001 -1.55477 D15 2.58225 -0.00000 0.00000 -0.00002 -0.00002 2.58224 D16 0.54378 -0.00000 0.00000 -0.00002 -0.00002 0.54376 D17 1.55442 -0.00000 0.00000 -0.00002 -0.00002 1.55440 D18 -0.59175 -0.00000 0.00000 -0.00002 -0.00002 -0.59177 D19 -2.63023 -0.00000 0.00000 -0.00002 -0.00002 -2.63025 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92938 0.00000 0.00000 -0.00001 -0.00001 0.92937 D31 3.04390 0.00000 0.00000 -0.00001 -0.00001 3.04389 D32 -1.12513 -0.00000 0.00000 -0.00001 -0.00001 -1.12514 D33 3.05777 0.00000 0.00000 -0.00001 -0.00001 3.05776 D34 -1.11090 0.00000 0.00000 -0.00001 -0.00001 -1.11091 D35 1.00326 -0.00000 0.00000 -0.00001 -0.00001 1.00325 D36 -1.13860 0.00000 0.00000 -0.00001 -0.00001 -1.13861 D37 0.97592 0.00000 0.00000 -0.00001 -0.00001 0.97591 D38 3.09007 -0.00000 0.00000 -0.00001 -0.00001 3.09006 D39 -1.05801 -0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 -0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11581 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 -0.00000 0.00000 -0.00000 -0.00000 1.02640 D45 1.00835 0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 0.00000 0.00000 -0.00000 -0.00000 3.13806 D47 -1.08106 0.00000 0.00000 -0.00000 -0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 0.00000 0.00000 -0.01085 D49 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D50 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 D51 -1.05709 0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10966 0.00000 0.00000 0.00000 0.00000 -2.10966 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00836 0.00000 0.00000 -0.00000 -0.00000 1.00836 D55 3.10324 0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13133 -0.00000 0.00000 -0.00000 -0.00000 -1.13133 D58 0.96355 -0.00000 0.00000 -0.00000 -0.00000 0.96355 D59 3.05346 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08733 -0.00000 0.00000 -0.00000 -0.00000 3.08733 D61 -1.10098 -0.00000 0.00000 -0.00000 -0.00000 -1.10098 D62 0.98894 -0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36269 0.00000 0.00000 0.00001 0.00001 2.36270 D64 -0.80738 0.00000 0.00000 -0.00000 -0.00000 -0.80738 D65 -1.76929 0.00000 0.00000 0.00001 0.00001 -1.76928 D66 1.34382 -0.00000 0.00000 -0.00000 -0.00000 1.34382 D67 0.30238 0.00000 0.00000 0.00001 0.00001 0.30239 D68 -2.86769 -0.00000 0.00000 -0.00000 -0.00000 -2.86769 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10389 -0.00000 0.00000 0.00000 0.00000 3.10389 D72 -0.02273 0.00000 0.00000 0.00000 0.00000 -0.02272 D73 2.86926 0.00000 0.00000 0.00004 0.00004 2.86930 D74 -0.27342 0.00000 0.00000 0.00004 0.00004 -0.27338 D75 -0.28808 0.00000 0.00000 0.00004 0.00004 -0.28804 D76 2.85242 0.00000 0.00000 0.00004 0.00004 2.85246 D77 3.13056 -0.00000 0.00000 0.00000 0.00000 3.13056 D78 -0.02961 0.00000 0.00000 0.00000 0.00000 -0.02961 D79 -0.00996 -0.00000 0.00000 0.00000 0.00000 -0.00996 D80 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D81 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D82 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D83 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D84 3.13966 0.00000 0.00000 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-0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.972810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979449 6.699205 2 9 0 -1.993400 10.817135 2.790044 3 9 0 2.391249 9.345358 -0.041551 4 8 0 1.083786 8.428273 4.480476 5 7 0 1.110921 11.214485 5.090746 6 7 0 2.125428 10.941171 5.939233 7 7 0 2.681441 12.650955 4.565654 8 7 0 -0.489312 7.380109 6.492301 9 7 0 3.766267 4.199829 11.972366 10 6 0 3.039734 11.827368 5.584475 11 6 0 1.459943 12.231506 4.281589 12 6 0 -0.109708 10.439039 5.114131 13 6 0 -0.053203 9.196324 4.182529 14 6 0 -1.352517 8.344488 4.379651 15 6 0 -1.369701 7.119356 3.455904 16 6 0 -1.475288 7.895663 5.810219 17 6 0 -2.183644 7.277660 8.054278 18 6 0 -0.864021 7.030417 7.772159 19 6 0 2.981164 4.681883 11.262226 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110572 6.362929 10.063667 22 6 0 0.820031 5.787083 10.912864 23 6 0 2.016339 5.273741 10.389948 24 6 0 2.265931 5.345731 9.012311 25 6 0 1.325510 5.920983 8.171960 26 6 0 0.071779 9.645977 2.730695 27 6 0 1.188308 9.284859 1.974573 28 6 0 1.302950 9.709534 0.659558 29 6 0 0.339070 10.493219 0.044140 30 6 0 -0.779469 10.860586 0.785689 31 6 0 -0.891988 10.436121 2.099959 32 1 0 3.997224 11.884340 6.085044 33 1 0 0.802094 12.631979 3.522948 34 1 0 0.898580 7.980675 5.330050 35 1 0 -2.210883 8.979395 4.143957 36 1 0 -2.733841 7.070011 8.960848 37 1 0 -1.020668 6.776319 10.485662 38 1 0 0.630847 5.739810 11.979833 39 1 0 3.190898 4.948721 8.607879 40 1 0 1.514020 5.969848 7.105401 41 1 0 1.960967 8.672115 2.421669 42 1 0 0.462176 10.806220 -0.986535 43 1 0 -1.566015 11.471822 0.357066 44 1 0 -0.941686 11.087889 4.836105 45 1 0 -0.251801 10.115172 6.146511 46 1 0 -0.489974 6.497028 3.635545 47 1 0 -2.265057 6.519398 3.637537 48 1 0 -1.371438 7.427337 2.407505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246563 4.795751 0.000000 5 N 5.446983 3.884318 5.610111 2.852392 0.000000 6 N 5.938575 5.186282 6.195728 3.086689 1.350502 7 N 7.633000 5.326334 5.677810 4.515618 2.192191 8 N 2.556053 5.270876 7.406149 2.760566 4.384922 9 N 9.349231 12.699509 13.141587 9.011318 10.179044 10 C 7.218841 5.844814 6.183290 4.074113 2.083198 11 C 6.596150 4.018797 5.280788 3.826961 1.345691 12 C 4.088699 3.015399 5.833693 2.422628 1.446305 13 C 4.036804 2.886245 4.882664 1.404072 2.500603 14 C 2.848724 3.008582 5.879162 2.439828 3.848515 15 C 3.715543 3.808666 5.597501 2.963547 5.059276 16 C 1.737233 4.233780 7.162048 2.932703 4.268570 17 C 1.714640 6.346356 9.526146 4.977155 5.927501 18 C 2.543228 6.358946 8.775522 4.072239 5.347597 19 C 8.188873 11.582982 12.242196 7.976692 9.179317 20 C 3.982868 7.642691 9.472005 4.748937 6.060297 21 C 4.699279 8.734448 10.829100 6.071585 7.054047 22 C 6.073834 9.959770 11.624511 6.958525 7.964820 23 C 6.764682 10.225740 11.204231 6.763326 8.012101 24 C 6.297186 9.316371 9.898744 5.606876 7.152272 25 C 4.981852 7.997030 8.962360 4.469002 6.128710 26 C 5.267952 2.374889 3.627073 2.359808 3.018257 27 C 6.424965 3.624380 2.348506 2.650324 3.666058 28 C 7.595394 4.078195 1.344831 4.035973 4.683714 29 C 7.844040 3.617364 2.352949 4.949716 5.155988 30 C 6.931757 2.343705 3.610221 4.799929 4.715117 31 C 5.611387 1.354436 4.068841 3.688089 3.682704 32 H 8.006533 6.919792 6.823543 4.796577 3.125392 33 H 6.777111 3.412564 5.102249 4.320574 2.136037 34 H 4.099454 4.781285 5.739731 0.977968 3.249597 35 H 2.845804 2.292960 6.231534 3.357353 4.114172 36 H 2.448624 7.257273 10.605985 6.040934 6.851025 37 H 4.423466 8.746253 11.360605 6.574187 7.303842 38 H 6.770122 10.822112 12.673304 7.979557 8.812607 39 H 7.122450 9.755123 9.735630 5.795054 7.480395 40 H 4.926396 7.377025 7.952516 3.622042 5.632720 41 H 6.561018 4.513738 2.589565 2.251131 3.782882 42 H 8.877502 4.504722 2.597775 5.994101 6.125430 43 H 7.374137 2.555514 4.510065 5.769502 5.444257 44 H 4.150816 2.316415 6.159253 3.361929 2.072212 45 H 3.497260 3.846010 6.772771 2.721230 2.044538 46 H 4.208527 4.651719 5.471331 2.630654 5.189882 47 H 3.463546 4.388916 6.572893 3.945770 5.962624 48 H 4.611343 3.467550 4.882058 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194385 11.289718 7.632512 0.000000 10 C 1.321800 1.358184 5.749472 9.975587 0.000000 11 C 2.203547 1.322380 5.676522 11.356716 2.087242 12 C 2.434906 3.603320 3.376463 10.049194 3.473855 13 C 3.298020 4.422617 2.970500 10.011736 4.295824 14 C 4.612067 5.903650 2.477588 10.051342 5.733579 15 C 5.743615 6.945638 3.172188 10.364937 6.792592 16 C 4.717724 6.437402 1.305059 8.894107 5.991218 17 C 6.038446 8.044368 2.306736 7.760535 7.354146 18 C 5.252658 7.378511 1.378669 6.862472 6.560183 19 C 8.261067 10.413454 6.486665 1.163211 9.126787 20 C 5.643295 7.882910 2.462903 5.393126 6.869455 21 C 6.555223 8.806972 3.732661 4.832392 7.736128 22 C 7.280501 9.532296 4.877858 3.510303 8.354870 23 C 7.206977 9.422741 5.089865 2.592215 8.190845 24 C 6.385334 8.562225 4.252118 3.510843 7.372954 25 C 5.552227 7.754773 2.871216 4.833503 6.672258 26 C 4.023645 4.382614 4.427037 11.345406 4.659537 27 C 4.397737 4.502638 5.181925 11.509094 4.787851 28 C 5.483463 5.080333 6.531409 12.822027 5.635285 29 C 6.176071 5.530517 7.208082 13.915279 6.306255 30 C 5.916412 5.428762 6.690540 13.790254 6.208810 31 C 4.909166 4.873864 5.366007 12.571997 5.434691 32 H 2.101058 2.151169 6.370476 9.683264 1.081943 33 H 3.232411 2.149312 6.169840 12.299598 3.147114 34 H 3.262023 5.057115 1.907289 8.163258 4.409798 35 H 5.086764 6.131314 3.322084 10.947810 6.144511 36 H 6.908584 8.932521 3.350790 7.717421 8.207710 37 H 6.921989 9.124881 4.073553 5.635897 8.125368 38 H 8.110288 10.341127 5.835953 3.493201 9.152142 39 H 6.645777 8.713411 4.891959 3.494518 7.515292 40 H 5.142744 7.242263 2.525484 5.647382 6.241119 41 H 4.189143 4.576781 4.923737 10.699358 4.595944 42 H 7.123965 6.257395 8.281096 14.916250 7.131951 43 H 6.713340 6.094543 7.452685 14.704771 6.976041 44 H 3.262761 3.955170 4.085983 10.978907 4.118081 45 H 2.525164 4.187268 2.767048 9.223705 3.752559 46 H 5.647806 6.985256 2.990131 9.638220 6.683539 47 H 6.642759 7.932543 3.470413 10.546404 7.752801 48 H 6.086724 6.954828 4.179227 11.326932 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566109 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969529 2.522582 1.504341 2.481250 17 C 7.214534 4.789571 4.817727 3.915582 4.672537 18 C 6.681034 4.387802 4.270131 3.670766 4.346686 19 C 10.394240 8.972035 8.928027 8.919939 9.263367 20 C 7.400218 5.369020 5.282800 4.933538 5.478283 21 C 8.386843 6.411909 6.528338 6.146303 6.769055 22 C 9.268974 7.492024 7.594924 7.344601 7.885184 23 C 9.275350 7.683399 7.629004 7.543365 7.934263 24 C 8.393048 6.839682 6.597897 6.599034 6.872934 25 C 7.414564 5.641188 5.342683 5.237062 5.562503 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588008 2.534612 3.622774 3.664309 28 C 4.416344 4.729799 3.809706 4.770110 4.655281 29 C 4.715291 5.090102 4.354547 5.125931 5.093426 30 C 4.372151 4.400191 3.851721 4.424442 4.634137 31 C 3.676207 3.114033 2.564714 3.127940 3.614931 32 H 3.132215 4.460769 5.220244 6.637668 7.643384 33 H 1.081055 2.858711 3.601431 4.874307 5.925386 34 H 4.414064 2.665862 1.923668 2.470437 3.065843 35 H 4.906131 2.736189 2.168900 1.093366 2.154239 36 H 8.131686 5.747491 5.877019 4.951739 5.671659 37 H 8.625718 6.564961 6.820696 6.312896 7.046771 38 H 10.104082 8.352786 8.556480 8.275316 8.863560 39 H 8.645921 7.296839 6.939023 7.074727 7.214815 40 H 6.869149 5.155125 4.627042 4.613639 4.791246 41 H 4.047171 3.828716 2.726225 3.862669 3.817597 42 H 5.547982 6.138403 5.438438 6.176503 6.056732 43 H 5.013524 5.081056 4.701134 5.099704 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732891 4.178993 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710567 3.515003 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424896 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545472 4.944582 3.764670 2.452421 2.425325 25 C 4.161928 3.764118 2.486911 3.718374 1.402648 26 C 3.865292 6.247911 5.756148 10.290470 6.763033 27 C 4.872042 7.236140 6.550310 10.519611 7.365545 28 C 6.126830 8.529492 7.903323 11.853702 8.745302 29 C 6.579275 8.992565 8.553403 12.907275 9.546598 30 C 5.875443 8.224442 7.967942 12.730929 9.097448 31 C 4.534335 6.862811 6.616151 11.491724 7.770022 32 H 6.777422 7.956288 7.073798 8.928100 7.173412 33 H 5.731558 7.623406 7.225595 11.307024 8.092838 34 H 2.423435 4.173219 3.158108 7.099993 3.772102 35 H 2.119435 4.264652 4.333175 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187459 5.883547 4.634031 2.675958 3.408616 40 H 3.784471 4.035277 2.687833 4.592446 2.152612 41 H 4.888046 7.130820 6.269248 9.752856 6.897617 42 H 7.643361 10.059195 9.629653 13.924258 10.616627 43 H 6.521811 8.787464 8.671936 13.627275 9.876285 44 H 3.379931 5.139741 5.008944 9.885378 6.130805 45 H 2.556606 3.927222 3.540234 8.132849 4.485816 46 H 2.766990 4.796155 4.187600 8.573787 5.083952 47 H 2.690425 4.482096 4.395355 9.435846 5.582041 48 H 3.436362 5.706849 5.403197 10.241521 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077381 9.031164 7.922444 6.712286 27 C 8.698172 9.605369 9.359126 8.136815 7.052807 28 C 10.081422 10.988590 10.717540 9.473045 8.413667 29 C 10.846769 11.853616 11.708626 10.518437 9.377625 30 C 10.332338 11.439340 11.457363 10.361727 9.131681 31 C 8.978984 10.109989 10.189821 9.146865 7.884984 32 H 7.949176 8.401127 8.133641 7.370188 6.859657 33 H 9.105764 10.072923 10.137739 9.239336 8.180754 34 H 5.103197 5.998819 5.846319 4.729865 3.535682 35 H 6.804423 8.074367 8.403195 7.546274 6.171285 36 H 2.932186 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662880 7.388802 6.406120 42 H 11.923835 12.919578 12.745513 11.534617 10.415801 43 H 11.065134 12.224334 12.325104 11.275020 10.012257 44 H 7.095308 8.254041 8.567345 7.791141 6.554770 45 H 5.426176 6.526814 6.825736 6.107320 4.917477 46 H 6.440705 7.428292 7.307530 6.150619 4.920048 47 H 6.779486 7.936274 8.091790 7.127099 5.814745 48 H 7.831958 8.934994 8.935010 7.822212 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382709 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627703 5.616340 6.436208 7.197904 7.207497 33 H 3.174466 3.708078 4.121959 4.109841 3.623777 34 H 3.195853 3.611657 4.996595 5.879352 5.635685 35 H 2.766258 4.044012 5.002115 5.059883 4.106797 36 H 7.302185 8.312451 9.600738 10.033385 9.220697 37 H 8.340737 9.143904 10.514526 11.166450 10.527530 38 H 10.055707 10.629363 12.014951 12.850712 12.390326 39 H 8.144594 8.173934 9.455447 10.593017 10.578308 40 H 5.893389 6.117253 7.455112 8.467751 8.313734 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745719 3.997019 4.937793 4.995688 4.060031 45 H 3.463040 4.490924 5.717381 6.142555 5.438059 46 H 3.324184 3.653418 4.731942 5.436456 5.219782 47 H 4.007326 4.726411 5.637021 5.956949 5.402400 48 H 2.666400 3.192197 3.926333 4.232135 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471679 0.000000 33 H 3.117147 4.163190 0.000000 34 H 4.434957 5.040854 4.990947 0.000000 35 H 2.835394 7.123700 4.775463 3.474625 0.000000 36 H 7.860975 8.761007 8.544535 5.215984 5.207847 37 H 9.150450 8.404556 9.278502 5.631547 6.818165 38 H 11.044740 9.156215 10.911013 7.022305 8.942667 39 H 9.441109 7.424127 9.518159 5.019126 8.084068 40 H 7.126775 6.495279 7.597684 2.752102 5.630491 41 H 3.369654 5.280629 4.270401 3.172607 4.523828 42 H 3.390749 7.979106 4.876923 6.933498 6.066669 43 H 2.136507 7.995594 4.120281 6.556897 4.579147 44 H 2.813143 5.156259 2.673830 3.644906 2.556497 45 H 4.109432 4.603036 3.785246 2.558528 3.022948 46 H 4.246892 7.426851 6.270546 2.645872 3.063030 47 H 4.426080 8.601689 6.839897 3.874084 2.512167 48 H 3.062228 7.887439 5.749500 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207851 8.804100 10.085937 7.324315 5.425805 42 H 11.096135 12.249499 13.922056 11.567584 9.485584 43 H 9.734722 11.177370 13.144233 11.543612 9.235711 44 H 6.030643 7.107275 9.061327 8.306257 6.113472 45 H 4.832600 5.528773 7.345101 6.678527 4.606659 46 H 5.807073 6.876317 8.453210 6.377318 4.041511 47 H 5.372204 6.965007 8.864982 7.545778 5.158440 48 H 6.702995 8.111935 9.924029 8.087217 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996108 4.538610 0.000000 45 H 4.566531 7.201920 6.089772 1.771802 0.000000 46 H 3.494512 6.390567 6.054326 4.766696 4.410515 47 H 4.896101 6.869985 5.981359 4.904996 4.824702 48 H 3.557330 5.128206 4.538724 4.413890 4.739010 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669814479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000041 -0.000005 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2941 2805. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3114. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3152 1521. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000092 0.000000742 0.000000279 2 9 0.000000195 0.000001160 0.000000607 3 9 -0.000000466 0.000000352 -0.000000109 4 8 -0.000000132 0.000000088 -0.000000392 5 7 0.000000749 -0.000000051 0.000000245 6 7 0.000000824 -0.000000626 0.000000303 7 7 0.000000911 -0.000000490 0.000000243 8 7 -0.000000346 0.000000258 -0.000000120 9 7 -0.000000440 -0.000002032 -0.000001180 10 6 0.000000882 -0.000000897 0.000000252 11 6 0.000000962 -0.000000049 0.000000572 12 6 0.000000549 0.000000064 0.000000381 13 6 0.000000019 0.000000463 0.000000168 14 6 -0.000000258 0.000000653 0.000000232 15 6 -0.000000642 0.000000758 0.000000017 16 6 -0.000000031 0.000000238 0.000000055 17 6 -0.000000010 0.000000377 0.000000038 18 6 -0.000000102 -0.000000215 -0.000000126 19 6 -0.000000342 -0.000001755 -0.000000945 20 6 -0.000000182 -0.000000442 -0.000000301 21 6 -0.000000018 -0.000000686 -0.000000307 22 6 0.000000067 -0.000001080 -0.000000557 23 6 -0.000000431 -0.000001228 -0.000000759 24 6 -0.000000527 -0.000001152 -0.000000745 25 6 -0.000000285 -0.000000778 -0.000000516 26 6 0.000000062 0.000000467 0.000000357 27 6 -0.000000222 0.000000335 0.000000031 28 6 -0.000000291 0.000000543 0.000000059 29 6 -0.000000141 0.000000912 0.000000379 30 6 0.000000110 0.000001080 0.000000502 31 6 0.000000185 0.000000966 0.000000359 32 1 0.000001047 -0.000001127 0.000000102 33 1 0.000000938 0.000000170 0.000000677 34 1 -0.000000185 -0.000000209 -0.000000022 35 1 -0.000000026 0.000000921 0.000000435 36 1 0.000000045 0.000000289 0.000000202 37 1 0.000000109 -0.000000419 -0.000000120 38 1 0.000000038 -0.000001166 -0.000000522 39 1 -0.000000640 -0.000001337 -0.000000931 40 1 -0.000000545 -0.000000622 -0.000000576 41 1 -0.000000285 0.000000012 -0.000000143 42 1 -0.000000154 0.000001029 0.000000397 43 1 0.000000210 0.000001379 0.000000741 44 1 0.000000672 0.000000441 0.000000595 45 1 0.000000541 0.000000098 0.000000369 46 1 -0.000000817 0.000000544 -0.000000249 47 1 -0.000000807 0.000001017 -0.000000026 48 1 -0.000000697 0.000001006 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000061 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= 6.82D-12 DEPred=-1.97D-11 R=-3.46D-01 Trust test=-3.46D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00266 0.00304 0.00398 0.00503 Eigenvalues --- 0.00800 0.00944 0.01219 0.01367 0.01622 Eigenvalues --- 0.01795 0.01905 0.02045 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02173 0.02179 0.02184 Eigenvalues --- 0.02186 0.02202 0.02209 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02401 Eigenvalues --- 0.02485 0.02501 0.03103 0.04603 0.04626 Eigenvalues --- 0.04902 0.05080 0.05408 0.05540 0.05584 Eigenvalues --- 0.05730 0.05977 0.06502 0.06652 0.07047 Eigenvalues --- 0.07456 0.08493 0.08548 0.09787 0.12608 Eigenvalues --- 0.14900 0.15526 0.15797 0.15901 0.15956 Eigenvalues --- 0.15996 0.15999 0.16001 0.16002 0.16012 Eigenvalues --- 0.16022 0.16070 0.16141 0.16858 0.18413 Eigenvalues --- 0.18834 0.19393 0.20668 0.22026 0.22100 Eigenvalues --- 0.22566 0.22904 0.23237 0.23355 0.23871 Eigenvalues --- 0.24131 0.24538 0.24716 0.24912 0.24974 Eigenvalues --- 0.25066 0.25216 0.25798 0.25942 0.27065 Eigenvalues --- 0.27566 0.28954 0.29405 0.29510 0.30934 Eigenvalues --- 0.32149 0.33519 0.34431 0.34482 0.34542 Eigenvalues --- 0.34635 0.34735 0.34817 0.34954 0.35328 Eigenvalues --- 0.35414 0.35459 0.35484 0.35495 0.35503 Eigenvalues --- 0.35684 0.35871 0.35972 0.36388 0.36772 Eigenvalues --- 0.39748 0.40138 0.40880 0.41752 0.42323 Eigenvalues --- 0.42869 0.44098 0.45368 0.45689 0.46585 Eigenvalues --- 0.46772 0.46816 0.47409 0.47539 0.47753 Eigenvalues --- 0.48000 0.48065 0.49090 0.51395 0.52157 Eigenvalues --- 0.52439 0.53712 0.54681 0.56260 0.59239 Eigenvalues --- 0.62727 0.67664 1.25832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.91661965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89867798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 -0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 -0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 -0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 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0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000022 0.000004 NO Predicted change in Energy=-1.134086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979446 6.699204 2 9 0 -1.993400 10.817132 2.790041 3 9 0 2.391264 9.345371 -0.041538 4 8 0 1.083786 8.428267 4.480475 5 7 0 1.110914 11.214485 5.090747 6 7 0 2.125434 10.941168 5.939217 7 7 0 2.681415 12.650975 4.565655 8 7 0 -0.489314 7.380100 6.492296 9 7 0 3.766265 4.199827 11.972366 10 6 0 3.039728 11.827377 5.584459 11 6 0 1.459916 12.231521 4.281600 12 6 0 -0.109710 10.439030 5.114136 13 6 0 -0.053203 9.196319 4.182530 14 6 0 -1.352518 8.344481 4.379647 15 6 0 -1.369699 7.119351 3.455898 16 6 0 -1.475289 7.895654 5.810215 17 6 0 -2.183642 7.277661 8.054278 18 6 0 -0.864020 7.030413 7.772156 19 6 0 2.981162 4.681881 11.262226 20 6 0 0.123651 6.433700 8.681930 21 6 0 -0.110555 6.362962 10.063669 22 6 0 0.820048 5.787117 10.912868 23 6 0 2.016338 5.273739 10.389948 24 6 0 2.265913 5.345693 9.012306 25 6 0 1.325494 5.920946 8.171954 26 6 0 0.071782 9.645977 2.730698 27 6 0 1.188315 9.284863 1.974580 28 6 0 1.302962 9.709543 0.659567 29 6 0 0.339083 10.493228 0.044147 30 6 0 -0.779460 10.860590 0.785692 31 6 0 -0.891984 10.436121 2.099960 32 1 0 3.997224 11.884350 6.085016 33 1 0 0.802054 12.631998 3.522973 34 1 0 0.898580 7.980667 5.330047 35 1 0 -2.210883 8.979388 4.143954 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020637 6.776382 10.485666 38 1 0 0.630877 5.739872 11.979840 39 1 0 3.190867 4.948655 8.607871 40 1 0 1.513990 5.969783 7.105392 41 1 0 1.960973 8.672120 2.421677 42 1 0 0.462193 10.806231 -0.986527 43 1 0 -1.566006 11.471826 0.357067 44 1 0 -0.941693 11.087876 4.836118 45 1 0 -0.251795 10.115160 6.146517 46 1 0 -0.489973 6.497023 3.635539 47 1 0 -2.265055 6.519392 3.637528 48 1 0 -1.371435 7.427335 2.407499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927367 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246565 4.795746 0.000000 5 N 5.446977 3.884315 5.610101 2.852398 0.000000 6 N 5.938581 5.186279 6.195698 3.086686 1.350502 7 N 7.632994 5.326320 5.677802 4.515633 2.192191 8 N 2.556054 5.270878 7.406147 2.760565 4.384926 9 N 9.349230 12.699510 13.141581 9.011317 10.179047 10 C 7.218844 5.844805 6.183261 4.074118 2.083198 11 C 6.596139 4.018785 5.280795 3.826978 1.345691 12 C 4.088691 3.015405 5.833691 2.422628 1.446306 13 C 4.036800 2.886247 4.882663 1.404072 2.500604 14 C 2.848724 3.008584 5.879164 2.439828 3.848516 15 C 3.715548 3.808668 5.597506 2.963546 5.059277 16 C 1.737234 4.233784 7.162048 2.932704 4.268573 17 C 1.714640 6.346356 9.526144 4.977152 5.927495 18 C 2.543228 6.358947 8.775519 4.072237 5.347595 19 C 8.188872 11.582983 12.242190 7.976691 9.179319 20 C 3.982868 7.642692 9.472001 4.748935 6.060296 21 C 4.699279 8.734437 10.829085 6.071572 7.054021 22 C 6.073834 9.959762 11.624496 6.958514 7.964798 23 C 6.764682 10.225741 11.204225 6.763325 8.012102 24 C 6.297185 9.316382 9.898749 5.606887 7.152298 25 C 4.981851 7.997042 8.962366 4.469016 6.128738 26 C 5.267950 2.374890 3.627073 2.359807 3.018251 27 C 6.424965 3.624381 2.348506 2.650319 3.666050 28 C 7.595394 4.078195 1.344831 4.035969 4.683705 29 C 7.844042 3.617364 2.352948 4.949712 5.155978 30 C 6.931758 2.343705 3.610220 4.799927 4.715109 31 C 5.611387 1.354436 4.068841 3.688088 3.682697 32 H 8.006540 6.919782 6.823503 4.796580 3.125392 33 H 6.777091 3.412549 5.102279 4.320594 2.136037 34 H 4.099454 4.781288 5.739726 0.977968 3.249605 35 H 2.845803 2.292964 6.231537 3.357354 4.114172 36 H 2.448625 7.257273 10.605984 6.040931 6.851016 37 H 4.423467 8.746232 11.360581 6.574165 7.303795 38 H 6.770123 10.822098 12.673283 7.979541 8.812572 39 H 7.122448 9.755142 9.735644 5.795075 7.480440 40 H 4.926394 7.377047 7.952534 3.622072 5.632775 41 H 6.561016 4.513738 2.589565 2.251126 3.782876 42 H 8.877505 4.504722 2.597775 5.994097 6.125420 43 H 7.374139 2.555514 4.510064 5.769500 5.444249 44 H 4.150798 2.316424 6.159258 3.361929 2.072212 45 H 3.497257 3.846022 6.772766 2.721227 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189886 47 H 3.463554 4.388918 6.572899 3.945770 5.962626 48 H 4.611347 3.467550 4.882064 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445743 0.000000 9 N 9.194394 11.289738 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975607 0.000000 11 C 2.203547 1.322380 5.676527 11.356726 2.087242 12 C 2.434907 3.603320 3.376459 10.049186 3.473856 13 C 3.298016 4.422621 2.970499 10.011734 4.295823 14 C 4.612070 5.903652 2.477587 10.051342 5.733582 15 C 5.743615 6.945643 3.172188 10.364940 6.792594 16 C 4.717733 6.437407 1.305059 8.894107 5.991227 17 C 6.038451 8.044363 2.306736 7.760533 7.354150 18 C 5.252666 7.378515 1.378669 6.862472 6.560193 19 C 8.261076 10.413472 6.486665 1.163211 9.126806 20 C 5.643303 7.882918 2.462904 5.393125 6.869468 21 C 6.555205 8.806950 3.732658 4.832392 7.736112 22 C 7.280485 9.532280 4.877856 3.510302 8.354859 23 C 7.206986 9.422756 5.089866 2.592215 8.190862 24 C 6.385370 8.562272 4.252121 3.510843 7.373002 25 C 5.552265 7.754819 2.871220 4.833503 6.672306 26 C 4.023630 4.382609 4.427036 11.345404 4.659524 27 C 4.397714 4.502636 5.181923 11.509090 4.787832 28 C 5.483436 5.080323 6.531408 12.822022 5.635259 29 C 6.176047 5.530500 7.208081 13.915275 6.306228 30 C 5.916395 5.428743 6.690540 13.790252 6.208787 31 C 4.909153 4.873850 5.366007 12.571995 5.434675 32 H 2.101058 2.151169 6.370491 9.683291 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262028 5.057132 1.907289 8.163257 4.409810 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908587 8.932513 3.350790 7.717417 8.207712 37 H 6.921950 9.124833 4.073547 5.635898 8.125328 38 H 8.110258 10.341092 5.835950 3.493201 9.152113 39 H 6.645831 8.713483 4.891964 3.494518 7.515363 40 H 5.142809 7.242339 2.525491 5.647382 6.241195 41 H 4.189119 4.576786 4.923734 10.699352 4.595928 42 H 7.123940 6.257376 8.281095 14.916245 7.131920 43 H 6.713324 6.094521 7.452685 14.704769 6.976018 44 H 3.262763 3.955167 4.085973 10.978894 4.118081 45 H 2.525169 4.187267 2.767044 9.223691 3.752562 46 H 5.647806 6.985266 2.990132 9.638224 6.683544 47 H 6.642761 7.932547 3.470414 10.546408 7.752804 48 H 6.086719 6.954829 4.179226 11.326934 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918877 2.564166 1.534455 0.000000 16 C 5.454525 2.969528 2.522581 1.504341 2.481250 17 C 7.214523 4.789559 4.817722 3.915582 4.672543 18 C 6.681032 4.387792 4.270127 3.670766 4.346689 19 C 10.394248 8.972027 8.928025 8.919939 9.263370 20 C 7.400218 5.369011 5.282796 4.933538 5.478286 21 C 8.386816 6.411880 6.528322 6.146299 6.769062 22 C 9.268953 7.491998 7.594911 7.344598 7.885191 23 C 9.275357 7.683391 7.629001 7.543365 7.934266 24 C 8.393083 6.839693 6.597905 6.599038 6.872933 25 C 7.414599 5.641200 5.342693 5.237066 5.562501 26 C 3.319224 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588006 2.534611 3.622775 3.664312 28 C 4.416348 4.729798 3.809705 4.770112 4.655285 29 C 4.715288 5.090103 4.354547 5.125933 5.093430 30 C 4.372142 4.400194 3.851721 4.424445 4.634140 31 C 3.676200 3.114036 2.564715 3.127943 3.614934 32 H 3.132214 4.460769 5.220242 6.637672 7.643385 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414080 2.665861 1.923668 2.470438 3.065842 35 H 4.906127 2.736190 2.168901 1.093366 2.154239 36 H 8.131671 5.747477 5.877014 4.951739 5.671666 37 H 8.625666 6.564915 6.820670 6.312887 7.046780 38 H 10.104044 8.352750 8.556461 8.275311 8.863568 39 H 8.645979 7.296863 6.939040 7.074734 7.214812 40 H 6.869212 5.155159 4.627067 4.613647 4.791239 41 H 4.047185 3.828712 2.726224 3.862669 3.817601 42 H 5.547978 6.138404 5.438438 6.176505 6.056736 43 H 5.013511 5.081060 4.701135 5.099707 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223433 45 H 3.299523 1.091279 2.177372 2.732896 4.178996 46 H 6.091299 4.227324 2.788578 2.170434 1.092466 47 H 6.849719 4.710568 3.515004 2.171271 1.092979 48 H 5.882942 4.241243 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979261 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290468 6.763030 27 C 4.872041 7.236137 6.550307 10.519607 7.365541 28 C 6.126830 8.529490 7.903321 11.853697 8.745298 29 C 6.579276 8.992564 8.553401 12.907271 9.546595 30 C 5.875445 8.224441 7.967941 12.730927 9.097447 31 C 4.534337 6.862809 6.616150 11.491722 7.770021 32 H 6.777434 7.956298 7.073813 8.928127 7.173431 33 H 5.731555 7.623387 7.225588 11.307030 8.092834 34 H 2.423436 4.173217 3.158107 7.099992 3.772100 35 H 2.119434 4.264650 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163398 38 H 6.866411 5.069157 4.648098 2.675473 3.408062 39 H 6.187463 5.883544 4.634031 2.675957 3.408616 40 H 3.784475 4.035272 2.687833 4.592446 2.152612 41 H 4.888045 7.130816 6.269243 9.752851 6.897611 42 H 7.643363 10.059195 9.629651 13.924253 10.616624 43 H 6.521813 8.787465 8.671936 13.627273 9.876284 44 H 3.379922 5.139720 5.008928 9.885365 6.130789 45 H 2.556608 3.927211 3.540224 8.132836 4.485802 46 H 2.766990 4.796162 4.187604 8.573791 5.083956 47 H 2.690426 4.482106 4.395360 9.435850 5.582047 48 H 3.436361 5.706854 5.403199 10.241524 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036411 9.077368 9.031161 7.922453 6.712296 27 C 8.698157 9.605355 9.359121 8.136822 7.052815 28 C 10.081407 10.988576 10.717535 9.473052 8.413675 29 C 10.846755 11.853603 11.708623 10.518444 9.377634 30 C 10.332325 11.439329 11.457361 10.361736 9.131691 31 C 8.978971 10.109977 10.189820 9.146874 7.884994 32 H 7.949166 8.401122 8.133666 7.370244 6.859711 33 H 9.105733 10.072898 10.137742 9.239367 8.180785 34 H 5.103185 5.998809 5.846318 4.729875 3.535695 35 H 6.804417 8.074362 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142708 1.084191 41 H 8.247634 9.040203 8.662874 7.388809 6.406128 42 H 11.923821 12.919565 12.745509 11.534624 10.415809 43 H 11.065123 12.224324 12.325102 11.275028 10.012267 44 H 7.095272 8.254009 8.567331 7.791146 6.554777 45 H 5.426142 6.526783 6.825722 6.107325 4.917486 46 H 6.440714 7.428300 7.307534 6.150618 4.920045 47 H 6.779501 7.936287 8.091795 7.127095 5.814739 48 H 7.831963 8.934999 8.935013 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627686 5.616314 6.436174 7.197869 7.207470 33 H 3.174480 3.708104 4.121984 4.109856 3.623780 34 H 3.195852 3.611653 4.996591 5.879349 5.635685 35 H 2.766260 4.044014 5.002119 5.059887 4.106801 36 H 7.302182 8.312448 9.600737 10.033385 9.220696 37 H 8.340713 9.143880 10.514503 11.166428 10.527508 38 H 10.055688 10.629343 12.014931 12.850693 12.390308 39 H 8.144611 8.173951 9.455463 10.593032 10.578325 40 H 5.893412 6.117275 7.455132 8.467770 8.313754 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745723 3.997023 4.937799 4.995697 4.060041 45 H 3.463041 4.490920 5.717378 6.142556 5.438064 46 H 3.324187 3.653421 4.731945 5.436458 5.219784 47 H 4.007329 4.726415 5.637026 5.956954 5.402403 48 H 2.666403 3.192202 3.926339 4.232140 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471661 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040864 4.990964 0.000000 35 H 2.835398 7.123701 4.775455 3.474626 0.000000 36 H 7.860973 8.761015 8.544511 5.215981 5.207847 37 H 9.150427 8.404521 9.278445 5.631528 6.818155 38 H 11.044722 9.156191 10.910971 7.022290 8.942660 39 H 9.441127 7.424208 9.518213 5.019144 8.084075 40 H 7.126797 6.495360 7.597742 2.752132 5.630499 41 H 3.369654 5.280605 4.270432 3.172602 4.523830 42 H 3.390749 7.979067 4.876938 6.933496 6.066674 43 H 2.136507 7.995567 4.120275 6.556897 4.579151 44 H 2.813151 5.156260 2.673821 3.644904 2.556493 45 H 4.109438 4.603039 3.785242 2.558524 3.022956 46 H 4.246894 7.426854 6.270560 2.645872 3.063030 47 H 4.426083 8.601692 6.839901 3.874085 2.512167 48 H 3.062230 7.887434 5.749509 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312214 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207847 8.804075 10.085916 7.324331 5.425827 42 H 11.096135 12.249477 13.922037 11.567599 9.485602 43 H 9.734723 11.177349 13.144216 11.543628 9.235731 44 H 6.030620 7.107222 9.061285 8.306275 6.113498 45 H 4.832587 5.528723 7.345060 6.678544 4.606689 46 H 5.807081 6.876329 8.453221 6.377313 4.041501 47 H 5.372216 6.965028 8.865001 7.545768 5.158423 48 H 6.703001 8.111940 9.924036 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996117 4.538621 0.000000 45 H 4.566523 7.201921 6.089780 1.771802 0.000000 46 H 3.494516 6.390570 6.054327 4.766694 4.410516 47 H 4.896105 6.869990 5.981362 4.904992 4.824706 48 H 3.557335 5.128211 4.538726 4.413890 4.739013 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670560783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000029 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2615 2524. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000073 0.000000685 0.000000396 2 9 0.000000454 0.000001040 0.000000712 3 9 -0.000000405 0.000000324 -0.000000155 4 8 -0.000000114 -0.000000191 0.000000021 5 7 0.000000568 -0.000000253 0.000000456 6 7 0.000000763 -0.000000524 0.000000145 7 7 0.000001230 -0.000000552 0.000000507 8 7 -0.000000181 -0.000000070 -0.000000202 9 7 -0.000000442 -0.000002059 -0.000001170 10 6 0.000000943 -0.000000704 0.000000158 11 6 0.000000890 -0.000000179 0.000000456 12 6 0.000000503 0.000000178 0.000000322 13 6 0.000000066 0.000000336 0.000000151 14 6 -0.000000167 0.000000553 0.000000177 15 6 -0.000000644 0.000000893 -0.000000034 16 6 -0.000000098 0.000000635 0.000000191 17 6 -0.000000116 0.000000248 0.000000092 18 6 -0.000000121 0.000000071 0.000000017 19 6 -0.000000303 -0.000001716 -0.000000934 20 6 -0.000000188 -0.000000500 -0.000000345 21 6 -0.000000072 -0.000000614 -0.000000337 22 6 -0.000000161 -0.000001052 -0.000000506 23 6 -0.000000269 -0.000001338 -0.000000727 24 6 -0.000000428 -0.000001116 -0.000000802 25 6 -0.000000463 -0.000000699 -0.000000588 26 6 -0.000000104 0.000000577 0.000000110 27 6 -0.000000165 0.000000326 -0.000000015 28 6 -0.000000311 0.000000535 0.000000131 29 6 -0.000000075 0.000000905 0.000000271 30 6 0.000000070 0.000001094 0.000000568 31 6 -0.000000010 0.000000910 0.000000549 32 1 0.000000989 -0.000001143 0.000000093 33 1 0.000000888 0.000000235 0.000000577 34 1 -0.000000180 -0.000000120 -0.000000147 35 1 -0.000000026 0.000000983 0.000000350 36 1 0.000000009 0.000000254 0.000000116 37 1 0.000000142 -0.000000487 -0.000000120 38 1 0.000000012 -0.000001185 -0.000000487 39 1 -0.000000601 -0.000001329 -0.000000959 40 1 -0.000000498 -0.000000598 -0.000000575 41 1 -0.000000386 0.000000084 -0.000000201 42 1 -0.000000157 0.000001048 0.000000346 43 1 0.000000188 0.000001398 0.000000722 44 1 0.000000623 0.000000500 0.000000568 45 1 0.000000523 0.000000042 0.000000332 46 1 -0.000000787 0.000000543 -0.000000229 47 1 -0.000000780 0.000001050 -0.000000011 48 1 -0.000000684 0.000000982 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000609 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 0.000000052 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= -8.32D-11 DEPred=-1.13D-11 R= 7.34D+00 Trust test= 7.34D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00257 0.00306 0.00399 0.00522 Eigenvalues --- 0.00799 0.00940 0.01191 0.01390 0.01621 Eigenvalues --- 0.01795 0.01903 0.02043 0.02068 0.02079 Eigenvalues --- 0.02129 0.02139 0.02173 0.02178 0.02184 Eigenvalues --- 0.02187 0.02202 0.02208 0.02215 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02400 Eigenvalues --- 0.02485 0.02500 0.03090 0.04605 0.04624 Eigenvalues --- 0.04862 0.05075 0.05411 0.05538 0.05583 Eigenvalues --- 0.05728 0.05967 0.06544 0.06655 0.07046 Eigenvalues --- 0.07457 0.08528 0.08549 0.09778 0.12612 Eigenvalues --- 0.14923 0.15527 0.15792 0.15886 0.15953 Eigenvalues --- 0.15996 0.15999 0.16001 0.16002 0.16012 Eigenvalues --- 0.16021 0.16071 0.16145 0.16878 0.18341 Eigenvalues --- 0.18856 0.19392 0.20608 0.22019 0.22089 Eigenvalues --- 0.22516 0.22905 0.23240 0.23358 0.23875 Eigenvalues --- 0.24151 0.24486 0.24718 0.24908 0.24973 Eigenvalues --- 0.25066 0.25215 0.25801 0.25945 0.26946 Eigenvalues --- 0.27556 0.29050 0.29397 0.29462 0.30973 Eigenvalues --- 0.32185 0.33531 0.34417 0.34483 0.34540 Eigenvalues --- 0.34624 0.34736 0.34815 0.35006 0.35327 Eigenvalues --- 0.35414 0.35459 0.35483 0.35494 0.35505 Eigenvalues --- 0.35682 0.35883 0.35973 0.36389 0.36773 Eigenvalues --- 0.39743 0.40135 0.40885 0.41760 0.42320 Eigenvalues --- 0.42868 0.44036 0.45368 0.45691 0.46586 Eigenvalues --- 0.46751 0.46820 0.47378 0.47547 0.47744 Eigenvalues --- 0.47995 0.48097 0.49100 0.51351 0.52107 Eigenvalues --- 0.52448 0.53694 0.54627 0.56238 0.59235 Eigenvalues --- 0.62745 0.67619 1.25820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.96950755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91059730D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 -0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.031891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979447 6.699205 2 9 0 -1.993400 10.817135 2.790044 3 9 0 2.391249 9.345359 -0.041550 4 8 0 1.083785 8.428272 4.480476 5 7 0 1.110921 11.214484 5.090747 6 7 0 2.125428 10.941169 5.939234 7 7 0 2.681442 12.650954 4.565655 8 7 0 -0.489313 7.380108 6.492300 9 7 0 3.766268 4.199832 11.972366 10 6 0 3.039734 11.827366 5.584475 11 6 0 1.459943 12.231505 4.281590 12 6 0 -0.109709 10.439038 5.114131 13 6 0 -0.053204 9.196323 4.182529 14 6 0 -1.352518 8.344488 4.379650 15 6 0 -1.369702 7.119356 3.455903 16 6 0 -1.475289 7.895662 5.810219 17 6 0 -2.183645 7.277659 8.054277 18 6 0 -0.864021 7.030417 7.772159 19 6 0 2.981165 4.681885 11.262226 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110571 6.362930 10.063666 22 6 0 0.820032 5.787086 10.912864 23 6 0 2.016340 5.273742 10.389948 24 6 0 2.265931 5.345731 9.012311 25 6 0 1.325510 5.920983 8.171959 26 6 0 0.071779 9.645977 2.730695 27 6 0 1.188309 9.284859 1.974573 28 6 0 1.302951 9.709535 0.659559 29 6 0 0.339071 10.493220 0.044141 30 6 0 -0.779468 10.860587 0.785690 31 6 0 -0.891988 10.436121 2.099959 32 1 0 3.997224 11.884337 6.085044 33 1 0 0.802094 12.631979 3.522950 34 1 0 0.898579 7.980674 5.330050 35 1 0 -2.210883 8.979395 4.143957 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020667 6.776321 10.485662 38 1 0 0.630849 5.739813 11.979833 39 1 0 3.190897 4.948721 8.607879 40 1 0 1.514019 5.969846 7.105401 41 1 0 1.960967 8.672115 2.421669 42 1 0 0.462177 10.806221 -0.986534 43 1 0 -1.566015 11.471823 0.357066 44 1 0 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6.346357 9.526146 4.977154 5.927501 18 C 2.543228 6.358947 8.775522 4.072238 5.347596 19 C 8.188873 11.582982 12.242195 7.976691 9.179314 20 C 3.982868 7.642691 9.472005 4.748936 6.060295 21 C 4.699279 8.734447 10.829099 6.071584 7.054044 22 C 6.073834 9.959770 11.624509 6.958524 7.964818 23 C 6.764682 10.225740 11.204229 6.763326 8.012098 24 C 6.297186 9.316371 9.898743 5.606876 7.152270 25 C 4.981852 7.997030 8.962359 4.469002 6.128709 26 C 5.267952 2.374889 3.627073 2.359808 3.018257 27 C 6.424966 3.624380 2.348506 2.650323 3.666057 28 C 7.595394 4.078195 1.344831 4.035973 4.683714 29 C 7.844041 3.617364 2.352949 4.949715 5.155988 30 C 6.931758 2.343705 3.610220 4.799929 4.715117 31 C 5.611388 1.354436 4.068841 3.688089 3.682704 32 H 8.006533 6.919792 6.823541 4.796577 3.125392 33 H 6.777112 3.412564 5.102249 4.320574 2.136037 34 H 4.099454 4.781285 5.739731 0.977968 3.249597 35 H 2.845804 2.292960 6.231534 3.357353 4.114172 36 H 2.448624 7.257274 10.605985 6.040934 6.851024 37 H 4.423466 8.746252 11.360603 6.574186 7.303839 38 H 6.770122 10.822112 12.673303 7.979556 8.812604 39 H 7.122450 9.755123 9.735629 5.795054 7.480394 40 H 4.926396 7.377025 7.952516 3.622042 5.632720 41 H 6.561018 4.513738 2.589565 2.251131 3.782881 42 H 8.877503 4.504722 2.597775 5.994101 6.125430 43 H 7.374138 2.555514 4.510065 5.769502 5.444257 44 H 4.150816 2.316415 6.159253 3.361929 2.072212 45 H 3.497260 3.846010 6.772771 2.721230 2.044538 46 H 4.208527 4.651718 5.471331 2.630654 5.189882 47 H 3.463546 4.388916 6.572893 3.945770 5.962624 48 H 4.611343 3.467549 4.882059 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445732 0.000000 9 N 9.194382 11.289715 7.632513 0.000000 10 C 1.321800 1.358184 5.749472 9.975584 0.000000 11 C 2.203547 1.322380 5.676521 11.356713 2.087242 12 C 2.434906 3.603320 3.376463 10.049192 3.473855 13 C 3.298020 4.422617 2.970500 10.011735 4.295824 14 C 4.612067 5.903650 2.477587 10.051342 5.733579 15 C 5.743616 6.945638 3.172189 10.364938 6.792592 16 C 4.717724 6.437402 1.305059 8.894107 5.991218 17 C 6.038446 8.044368 2.306736 7.760535 7.354145 18 C 5.252657 7.378510 1.378669 6.862472 6.560182 19 C 8.261064 10.413450 6.486665 1.163211 9.126784 20 C 5.643293 7.882908 2.462904 5.393125 6.869453 21 C 6.555220 8.806969 3.732661 4.832392 7.736125 22 C 7.280497 9.532292 4.877858 3.510302 8.354867 23 C 7.206975 9.422738 5.089866 2.592215 8.190842 24 C 6.385333 8.562224 4.252119 3.510843 7.372952 25 C 5.552225 7.754772 2.871216 4.833503 6.672257 26 C 4.023645 4.382614 4.427037 11.345405 4.659537 27 C 4.397737 4.502638 5.181925 11.509093 4.787851 28 C 5.483462 5.080332 6.531409 12.822026 5.635284 29 C 6.176071 5.530516 7.208082 13.915278 6.306254 30 C 5.916412 5.428762 6.690540 13.790254 6.208810 31 C 4.909166 4.873863 5.366007 12.571996 5.434691 32 H 2.101058 2.151168 6.370475 9.683260 1.081943 33 H 3.232411 2.149312 6.169839 12.299596 3.147114 34 H 3.262023 5.057115 1.907289 8.163257 4.409798 35 H 5.086764 6.131314 3.322083 10.947810 6.144511 36 H 6.908583 8.932521 3.350790 7.717421 8.207710 37 H 6.921986 9.124878 4.073553 5.635897 8.125364 38 H 8.110284 10.341123 5.835953 3.493201 9.152138 39 H 6.645775 8.713409 4.891959 3.494518 7.515290 40 H 5.142744 7.242263 2.525484 5.647382 6.241119 41 H 4.189142 4.576780 4.923737 10.699356 4.595943 42 H 7.123965 6.257394 8.281096 14.916249 7.131950 43 H 6.713340 6.094543 7.452684 14.704770 6.976040 44 H 3.262761 3.955170 4.085982 10.978905 4.118081 45 H 2.525165 4.187268 2.767048 9.223703 3.752559 46 H 5.647807 6.985256 2.990132 9.638222 6.683539 47 H 6.642759 7.932543 3.470414 10.546406 7.752801 48 H 6.086724 6.954828 4.179227 11.326933 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969530 2.522582 1.504341 2.481250 17 C 7.214534 4.789571 4.817726 3.915582 4.672537 18 C 6.681033 4.387801 4.270131 3.670766 4.346687 19 C 10.394237 8.972033 8.928026 8.919939 9.263368 20 C 7.400216 5.369019 5.282799 4.933538 5.478284 21 C 8.386840 6.411907 6.528337 6.146303 6.769056 22 C 9.268971 7.492022 7.594923 7.344601 7.885186 23 C 9.275348 7.683398 7.629004 7.543365 7.934264 24 C 8.393046 6.839681 6.597896 6.599035 6.872935 25 C 7.414563 5.641187 5.342683 5.237062 5.562504 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752177 3.588008 2.534612 3.622774 3.664309 28 C 4.416344 4.729799 3.809706 4.770110 4.655281 29 C 4.715291 5.090102 4.354547 5.125931 5.093426 30 C 4.372151 4.400192 3.851721 4.424443 4.634136 31 C 3.676207 3.114034 2.564714 3.127941 3.614931 32 H 3.132214 4.460769 5.220244 6.637668 7.643384 33 H 1.081055 2.858711 3.601431 4.874307 5.925386 34 H 4.414064 2.665862 1.923668 2.470437 3.065843 35 H 4.906131 2.736189 2.168900 1.093366 2.154239 36 H 8.131685 5.747491 5.877019 4.951739 5.671660 37 H 8.625715 6.564959 6.820695 6.312895 7.046772 38 H 10.104079 8.352784 8.556479 8.275316 8.863561 39 H 8.645920 7.296839 6.939023 7.074728 7.214817 40 H 6.869148 5.155125 4.627042 4.613640 4.791247 41 H 4.047170 3.828715 2.726225 3.862669 3.817598 42 H 5.547982 6.138403 5.438438 6.176503 6.056732 43 H 5.013524 5.081057 4.701134 5.099705 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732892 4.178993 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710567 3.515003 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486911 3.718374 1.402648 26 C 3.865292 6.247911 5.756147 10.290469 6.763033 27 C 4.872042 7.236140 6.550310 10.519610 7.365544 28 C 6.126830 8.529492 7.903323 11.853700 8.745301 29 C 6.579275 8.992565 8.553403 12.907274 9.546597 30 C 5.875443 8.224442 7.967942 12.730928 9.097448 31 C 4.534336 6.862811 6.616151 11.491723 7.770022 32 H 6.777422 7.956287 7.073797 8.928096 7.173410 33 H 5.731558 7.623405 7.225594 11.307022 8.092837 34 H 2.423435 4.173219 3.158108 7.099992 3.772101 35 H 2.119435 4.264652 4.333175 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741439 2.729872 4.583053 2.163398 38 H 6.866414 5.069155 4.648098 2.675473 3.408062 39 H 6.187460 5.883547 4.634032 2.675958 3.408616 40 H 3.784471 4.035277 2.687834 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897616 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521811 8.787465 8.671936 13.627274 9.876285 44 H 3.379931 5.139741 5.008943 9.885376 6.130804 45 H 2.556606 3.927222 3.540234 8.132848 4.485814 46 H 2.766990 4.796156 4.187601 8.573789 5.083953 47 H 2.690425 4.482097 4.395356 9.435847 5.582043 48 H 3.436361 5.706850 5.403197 10.241523 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077380 9.031163 7.922444 6.712286 27 C 8.698171 9.605368 9.359125 8.136814 7.052806 28 C 10.081421 10.988589 10.717539 9.473045 8.413667 29 C 10.846768 11.853615 11.708625 10.518437 9.377625 30 C 10.332337 11.439339 11.457362 10.361727 9.131681 31 C 8.978983 10.109988 10.189821 9.146865 7.884984 32 H 7.949173 8.401124 8.133638 7.370186 6.859655 33 H 9.105762 10.072920 10.137736 9.239335 8.180753 34 H 5.103196 5.998818 5.846318 4.729865 3.535682 35 H 6.804422 8.074367 8.403195 7.546274 6.171285 36 H 2.932186 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247649 9.040217 8.662878 7.388802 6.406120 42 H 11.923834 12.919577 12.745512 11.534617 10.415801 43 H 11.065134 12.224334 12.325103 11.275019 10.012257 44 H 7.095306 8.254039 8.567343 7.791140 6.554770 45 H 5.426174 6.526812 6.825735 6.107319 4.917476 46 H 6.440706 7.428293 7.307532 6.150621 4.920049 47 H 6.779487 7.936276 8.091792 7.127101 5.814746 48 H 7.831959 8.934995 8.935012 7.822214 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627702 5.616339 6.436207 7.197903 7.207497 33 H 3.174466 3.708078 4.121959 4.109841 3.623777 34 H 3.195853 3.611657 4.996595 5.879352 5.635685 35 H 2.766258 4.044012 5.002116 5.059884 4.106798 36 H 7.302185 8.312451 9.600738 10.033385 9.220697 37 H 8.340736 9.143903 10.514525 11.166449 10.527529 38 H 10.055706 10.629361 12.014949 12.850710 12.390325 39 H 8.144593 8.173934 9.455447 10.593017 10.578308 40 H 5.893390 6.117253 7.455112 8.467751 8.313734 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745719 3.997019 4.937793 4.995688 4.060031 45 H 3.463040 4.490924 5.717381 6.142555 5.438059 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007326 4.726411 5.637021 5.956949 5.402400 48 H 2.666401 3.192197 3.926334 4.232135 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471679 0.000000 33 H 3.117147 4.163190 0.000000 34 H 4.434957 5.040853 4.990947 0.000000 35 H 2.835395 7.123700 4.775463 3.474625 0.000000 36 H 7.860975 8.761006 8.544534 5.215983 5.207848 37 H 9.150449 8.404552 9.278499 5.631546 6.818165 38 H 11.044739 9.156211 10.911010 7.022304 8.942666 39 H 9.441109 7.424125 9.518158 5.019126 8.084069 40 H 7.126776 6.495278 7.597684 2.752102 5.630491 41 H 3.369654 5.280628 4.270401 3.172607 4.523829 42 H 3.390749 7.979105 4.876923 6.933498 6.066670 43 H 2.136507 7.995594 4.120281 6.556898 4.579147 44 H 2.813143 5.156259 2.673829 3.644906 2.556496 45 H 4.109433 4.603036 3.785246 2.558528 3.022948 46 H 4.246892 7.426851 6.270545 2.645873 3.063030 47 H 4.426080 8.601689 6.839897 3.874085 2.512167 48 H 3.062227 7.887439 5.749500 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207851 8.804098 10.085935 7.324314 5.425805 42 H 11.096135 12.249498 13.922055 11.567583 9.485584 43 H 9.734723 11.177369 13.144232 11.543612 9.235711 44 H 6.030643 7.107273 9.061325 8.306256 6.113472 45 H 4.832600 5.528771 7.345098 6.678526 4.606659 46 H 5.807074 6.876319 8.453212 6.377319 4.041513 47 H 5.372204 6.965008 8.864984 7.545779 5.158441 48 H 6.702995 8.111936 9.924030 8.087219 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996108 4.538611 0.000000 45 H 4.566530 7.201920 6.089773 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766696 4.410516 47 H 4.896101 6.869985 5.981359 4.904996 4.824702 48 H 3.557331 5.128206 4.538724 4.413890 4.739010 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670203450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000027 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3461 1081. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3330 1969. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000084 0.000000747 0.000000292 2 9 0.000000202 0.000001150 0.000000622 3 9 -0.000000472 0.000000350 -0.000000103 4 8 -0.000000123 0.000000079 -0.000000365 5 7 0.000000762 -0.000000035 0.000000211 6 7 0.000000831 -0.000000676 0.000000339 7 7 0.000000881 -0.000000545 0.000000305 8 7 -0.000000248 0.000000223 -0.000000023 9 7 -0.000000462 -0.000002018 -0.000001200 10 6 0.000000920 -0.000000831 0.000000200 11 6 0.000000947 -0.000000003 0.000000522 12 6 0.000000505 0.000000101 0.000000368 13 6 0.000000020 0.000000408 0.000000174 14 6 -0.000000229 0.000000648 0.000000196 15 6 -0.000000642 0.000000769 0.000000011 16 6 -0.000000111 0.000000276 0.000000039 17 6 0.000000037 0.000000365 0.000000061 18 6 -0.000000126 -0.000000236 -0.000000098 19 6 -0.000000116 -0.000001894 -0.000000738 20 6 -0.000000190 -0.000000454 -0.000000306 21 6 -0.000000045 -0.000000639 -0.000000396 22 6 -0.000000151 -0.000000990 -0.000000488 23 6 -0.000000460 -0.000001207 -0.000000828 24 6 -0.000000484 -0.000001136 -0.000000944 25 6 -0.000000396 -0.000000730 -0.000000527 26 6 0.000000061 0.000000478 0.000000338 27 6 -0.000000222 0.000000340 0.000000028 28 6 -0.000000287 0.000000549 0.000000062 29 6 -0.000000136 0.000000902 0.000000385 30 6 0.000000116 0.000001082 0.000000495 31 6 0.000000185 0.000000955 0.000000383 32 1 0.000001047 -0.000001144 0.000000113 33 1 0.000000938 0.000000162 0.000000687 34 1 -0.000000203 -0.000000189 -0.000000058 35 1 -0.000000039 0.000000926 0.000000429 36 1 0.000000055 0.000000301 0.000000159 37 1 0.000000142 -0.000000430 -0.000000118 38 1 0.000000055 -0.000001167 -0.000000479 39 1 -0.000000607 -0.000001370 -0.000000931 40 1 -0.000000535 -0.000000639 -0.000000561 41 1 -0.000000295 0.000000017 -0.000000147 42 1 -0.000000155 0.000001032 0.000000393 43 1 0.000000206 0.000001382 0.000000739 44 1 0.000000677 0.000000438 0.000000598 45 1 0.000000544 0.000000079 0.000000381 46 1 -0.000000811 0.000000542 -0.000000245 47 1 -0.000000806 0.000001024 -0.000000020 48 1 -0.000000695 0.000001008 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000063 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= 7.46D-11 DEPred=-1.03D-11 R=-7.23D+00 Trust test=-7.23D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00270 0.00302 0.00399 0.00486 Eigenvalues --- 0.00803 0.00946 0.01225 0.01374 0.01622 Eigenvalues --- 0.01795 0.01907 0.02045 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02173 0.02180 0.02183 Eigenvalues --- 0.02186 0.02202 0.02209 0.02215 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02295 0.02400 Eigenvalues --- 0.02485 0.02500 0.03108 0.04607 0.04624 Eigenvalues --- 0.04918 0.05084 0.05407 0.05539 0.05583 Eigenvalues --- 0.05724 0.05989 0.06524 0.06660 0.07043 Eigenvalues --- 0.07453 0.08498 0.08550 0.09798 0.12600 Eigenvalues --- 0.14894 0.15526 0.15800 0.15904 0.15955 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16075 0.16144 0.16866 0.18437 Eigenvalues --- 0.18829 0.19375 0.20649 0.22027 0.22114 Eigenvalues --- 0.22565 0.22904 0.23214 0.23350 0.23863 Eigenvalues --- 0.24119 0.24563 0.24718 0.24903 0.24972 Eigenvalues --- 0.25067 0.25192 0.25798 0.25946 0.27034 Eigenvalues --- 0.27527 0.28984 0.29413 0.29517 0.30964 Eigenvalues --- 0.32186 0.33526 0.34434 0.34485 0.34540 Eigenvalues --- 0.34640 0.34731 0.34816 0.35007 0.35327 Eigenvalues --- 0.35414 0.35460 0.35483 0.35495 0.35504 Eigenvalues --- 0.35686 0.35876 0.35972 0.36396 0.36778 Eigenvalues --- 0.39741 0.40149 0.40989 0.41771 0.42321 Eigenvalues --- 0.42868 0.44112 0.45370 0.45621 0.46579 Eigenvalues --- 0.46772 0.46816 0.47400 0.47548 0.47755 Eigenvalues --- 0.48001 0.48120 0.49125 0.51388 0.52150 Eigenvalues --- 0.52357 0.53686 0.54602 0.56185 0.59238 Eigenvalues --- 0.62745 0.67638 1.25867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.37974507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89369704D-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 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 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0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 0.00000 0.00000 0.00000 0.00000 0.01325 D103 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000033 0.000004 NO Predicted change in Energy=-2.025044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979450 6.699204 2 9 0 -1.993400 10.817129 2.790040 3 9 0 2.391269 9.345376 -0.041536 4 8 0 1.083788 8.428268 4.480475 5 7 0 1.110910 11.214487 5.090746 6 7 0 2.125434 10.941171 5.939212 7 7 0 2.681403 12.650988 4.565656 8 7 0 -0.489312 7.380096 6.492295 9 7 0 3.766260 4.199818 11.972366 10 6 0 3.039723 11.827386 5.584456 11 6 0 1.459905 12.231529 4.281603 12 6 0 -0.109712 10.439028 5.114137 13 6 0 -0.053202 9.196318 4.182530 14 6 0 -1.352515 8.344478 4.379646 15 6 0 -1.369694 7.119348 3.455898 16 6 0 -1.475287 7.895652 5.810214 17 6 0 -2.183640 7.277666 8.054278 18 6 0 -0.864019 7.030414 7.772156 19 6 0 2.981159 4.681873 11.262226 20 6 0 0.123651 6.433699 8.681930 21 6 0 -0.110547 6.362978 10.063671 22 6 0 0.820054 5.787132 10.912870 23 6 0 2.016336 5.273734 10.389947 24 6 0 2.265904 5.345671 9.012303 25 6 0 1.325485 5.920926 8.171951 26 6 0 0.071784 9.645977 2.730698 27 6 0 1.188318 9.284866 1.974581 28 6 0 1.302965 9.709546 0.659568 29 6 0 0.339085 10.493230 0.044148 30 6 0 -0.779459 10.860590 0.785692 31 6 0 -0.891983 10.436120 2.099960 32 1 0 3.997220 11.884360 6.085010 33 1 0 0.802039 12.632007 3.522981 34 1 0 0.898582 7.980665 5.330047 35 1 0 -2.210882 8.979383 4.143951 36 1 0 -2.733833 7.070024 8.960852 37 1 0 -1.020621 6.776414 10.485669 38 1 0 0.630891 5.739900 11.979844 39 1 0 3.190850 4.948618 8.607867 40 1 0 1.513976 5.969751 7.105387 41 1 0 1.960977 8.672123 2.421678 42 1 0 0.462196 10.806234 -0.986526 43 1 0 -1.566005 11.471824 0.357068 44 1 0 -0.941697 11.087872 4.836120 45 1 0 -0.251794 10.115157 6.146517 46 1 0 -0.489967 6.497020 3.635540 47 1 0 -2.265050 6.519387 3.637527 48 1 0 -1.371428 7.427331 2.407499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639042 4.246565 4.795746 0.000000 5 N 5.446972 3.884312 5.610100 2.852400 0.000000 6 N 5.938578 5.186276 6.195691 3.086684 1.350502 7 N 7.632988 5.326315 5.677805 4.515639 2.192191 8 N 2.556054 5.270878 7.406148 2.760566 4.384929 9 N 9.349230 12.699512 13.141584 9.011319 10.179055 10 C 7.218840 5.844801 6.183256 4.074121 2.083198 11 C 6.596131 4.018781 5.280800 3.826984 1.345691 12 C 4.088684 3.015405 5.833690 2.422628 1.446306 13 C 4.036798 2.886247 4.882663 1.404072 2.500604 14 C 2.848724 3.008584 5.879164 2.439828 3.848516 15 C 3.715552 3.808669 5.597507 2.963546 5.059278 16 C 1.737234 4.233782 7.162048 2.932704 4.268573 17 C 1.714641 6.346353 9.526145 4.977151 5.927490 18 C 2.543228 6.358946 8.775519 4.072236 5.347595 19 C 8.188872 11.582985 12.242193 7.976693 9.179327 20 C 3.982868 7.642691 9.472002 4.748936 6.060298 21 C 4.699279 8.734432 10.829081 6.071567 7.054011 22 C 6.073835 9.959757 11.624493 6.958510 7.964792 23 C 6.764681 10.225742 11.204227 6.763327 8.012108 24 C 6.297184 9.316387 9.898756 5.606895 7.152316 25 C 4.981850 7.997047 8.962373 4.469024 6.128757 26 C 5.267948 2.374890 3.627073 2.359807 3.018250 27 C 6.424964 3.624381 2.348506 2.650320 3.666049 28 C 7.595393 4.078195 1.344831 4.035969 4.683703 29 C 7.844040 3.617364 2.352948 4.949712 5.155975 30 C 6.931756 2.343705 3.610220 4.799927 4.715106 31 C 5.611384 1.354436 4.068841 3.688089 3.682695 32 H 8.006538 6.919778 6.823495 4.796581 3.125392 33 H 6.777081 3.412545 5.102291 4.320602 2.136037 34 H 4.099453 4.781288 5.739726 0.977968 3.249608 35 H 2.845802 2.292963 6.231536 3.357354 4.114172 36 H 2.448625 7.257269 10.605984 6.040930 6.851010 37 H 4.423468 8.746221 11.360573 6.574155 7.303774 38 H 6.770124 10.822090 12.673278 7.979534 8.812559 39 H 7.122448 9.755151 9.735656 5.795087 7.480468 40 H 4.926392 7.377057 7.952547 3.622089 5.632806 41 H 6.561016 4.513738 2.589565 2.251127 3.782876 42 H 8.877503 4.504722 2.597775 5.994097 6.125417 43 H 7.374136 2.555514 4.510064 5.769500 5.444246 44 H 4.150787 2.316424 6.159260 3.361929 2.072212 45 H 3.497251 3.846023 6.772765 2.721225 2.044539 46 H 4.208535 4.651722 5.471338 2.630653 5.189887 47 H 3.463560 4.388918 6.572900 3.945770 5.962626 48 H 4.611350 3.467552 4.882065 3.365590 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452421 6.445748 0.000000 9 N 9.194406 11.289754 7.632513 0.000000 10 C 1.321800 1.358184 5.749491 9.975623 0.000000 11 C 2.203547 1.322380 5.676531 11.356738 2.087242 12 C 2.434907 3.603320 3.376460 10.049190 3.473856 13 C 3.298014 4.422623 2.970499 10.011736 4.295824 14 C 4.612070 5.903653 2.477587 10.051342 5.733583 15 C 5.743614 6.945646 3.172187 10.364937 6.792595 16 C 4.717735 6.437408 1.305059 8.894107 5.991229 17 C 6.038451 8.044359 2.306736 7.760533 7.354148 18 C 5.252669 7.378517 1.378669 6.862472 6.560197 19 C 8.261087 10.413486 6.486665 1.163211 9.126822 20 C 5.643309 7.882923 2.462904 5.393125 6.869475 21 C 6.555197 8.806941 3.732656 4.832392 7.736105 22 C 7.280481 9.532275 4.877855 3.510303 8.354855 23 C 7.206996 9.422768 5.089865 2.592216 8.190875 24 C 6.385393 8.562299 4.252122 3.510844 7.373030 25 C 5.552288 7.754844 2.871222 4.833503 6.672332 26 C 4.023626 4.382610 4.427037 11.345406 4.659521 27 C 4.397708 4.502638 5.181924 11.509093 4.787829 28 C 5.483429 5.080324 6.531408 12.822025 5.635254 29 C 6.176041 5.530499 7.208082 13.915278 6.306222 30 C 5.916389 5.428740 6.690540 13.790254 6.208782 31 C 4.909149 4.873847 5.366007 12.571997 5.434671 32 H 2.101058 2.151169 6.370498 9.683310 1.081943 33 H 3.232411 2.149312 6.169845 12.299616 3.147114 34 H 3.262030 5.057139 1.907290 8.163259 4.409815 35 H 5.086768 6.131310 3.322083 10.947810 6.144511 36 H 6.908586 8.932507 3.350790 7.717416 8.207710 37 H 6.921931 9.124810 4.073544 5.635899 8.125307 38 H 8.110247 10.341079 5.835948 3.493201 9.152101 39 H 6.645865 8.713524 4.891966 3.494518 7.515405 40 H 5.142846 7.242378 2.525494 5.647383 6.241236 41 H 4.189113 4.576791 4.923735 10.699355 4.595926 42 H 7.123933 6.257373 8.281096 14.916248 7.131914 43 H 6.713319 6.094516 7.452685 14.704771 6.976012 44 H 3.262764 3.955166 4.085972 10.978896 4.118081 45 H 2.525170 4.187267 2.767044 9.223693 3.752562 46 H 5.647805 6.985272 2.990129 9.638220 6.683546 47 H 6.642761 7.932549 3.470413 10.546405 7.752806 48 H 6.086716 6.954831 4.179225 11.326931 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392907 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901086 3.918876 2.564167 1.534455 0.000000 16 C 5.454524 2.969526 2.522580 1.504341 2.481250 17 C 7.214517 4.789554 4.817720 3.915582 4.672545 18 C 6.681032 4.387790 4.270126 3.670766 4.346689 19 C 10.394259 8.972030 8.928026 8.919940 9.263367 20 C 7.400222 5.369010 5.282796 4.933537 5.478285 21 C 8.386806 6.411870 6.528317 6.146297 6.769063 22 C 9.268947 7.491990 7.594907 7.344597 7.885191 23 C 9.275365 7.683393 7.629003 7.543365 7.934263 24 C 8.393104 6.839703 6.597912 6.599039 6.872928 25 C 7.414620 5.641211 5.342701 5.237067 5.562496 26 C 3.319226 2.518462 1.525002 2.538022 2.997937 27 C 3.752191 3.588006 2.534611 3.622776 3.664314 28 C 4.416352 4.729797 3.809705 4.770112 4.655287 29 C 4.715289 5.090103 4.354547 5.125933 5.093431 30 C 4.372141 4.400194 3.851721 4.424445 4.634141 31 C 3.676199 3.114036 2.564715 3.127943 3.614935 32 H 3.132214 4.460769 5.220241 6.637673 7.643385 33 H 1.081055 2.858710 3.601445 4.874309 5.925398 34 H 4.414086 2.665862 1.923668 2.470437 3.065840 35 H 4.906126 2.736191 2.168901 1.093366 2.154239 36 H 8.131663 5.747471 5.877012 4.951739 5.671669 37 H 8.625644 6.564896 6.820660 6.312884 7.046783 38 H 10.104030 8.352738 8.556454 8.275309 8.863570 39 H 8.646012 7.296880 6.939051 7.074736 7.214805 40 H 6.869246 5.155180 4.627080 4.613650 4.791231 41 H 4.047192 3.828712 2.726224 3.862670 3.817602 42 H 5.547979 6.138404 5.438438 6.176505 6.056738 43 H 5.013508 5.081060 4.701135 5.099707 5.346526 44 H 2.717192 1.091096 2.189653 2.811289 4.223432 45 H 3.299522 1.091279 2.177372 2.732897 4.178996 46 H 6.091304 4.227324 2.788578 2.170434 1.092466 47 H 6.849721 4.710567 3.515004 2.171271 1.092979 48 H 5.882944 4.241243 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740332 6.610916 5.699265 0.000000 20 C 3.597314 2.535708 1.469438 4.229914 0.000000 21 C 4.722659 3.028535 2.502844 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452350 2.424896 23 C 6.327705 5.206811 4.270269 1.429005 2.800910 24 C 5.545475 4.944578 3.764670 2.452422 2.425324 25 C 4.161932 3.764113 2.486911 3.718375 1.402648 26 C 3.865292 6.247907 5.756144 10.290470 6.763030 27 C 4.872042 7.236137 6.550307 10.519609 7.365542 28 C 6.126830 8.529490 7.903321 11.853699 8.745298 29 C 6.579276 8.992563 8.553401 12.907274 9.546595 30 C 5.875444 8.224440 7.967940 12.730929 9.097447 31 C 4.534336 6.862807 6.616149 11.491724 7.770021 32 H 6.777436 7.956298 7.073818 8.928145 7.173440 33 H 5.731554 7.623379 7.225586 11.307039 8.092836 34 H 2.423436 4.173217 3.158107 7.099994 3.772101 35 H 2.119434 4.264650 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216026 6.607626 2.940735 37 H 4.829006 2.741446 2.729871 4.583054 2.163397 38 H 6.866410 5.069158 4.648098 2.675473 3.408062 39 H 6.187464 5.883542 4.634031 2.675957 3.408616 40 H 3.784477 4.035269 2.687832 4.592447 2.152612 41 H 4.888046 7.130816 6.269244 9.752854 6.897613 42 H 7.643363 10.059194 9.629651 13.924256 10.616624 43 H 6.521813 8.787462 8.671935 13.627275 9.876284 44 H 3.379918 5.139712 5.008923 9.885366 6.130787 45 H 2.556607 3.927205 3.540221 8.132837 4.485801 46 H 2.766990 4.796164 4.187603 8.573787 5.083954 47 H 2.690427 4.482110 4.395361 9.435847 5.582046 48 H 3.436362 5.706856 5.403199 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036406 9.077364 9.031162 7.922459 6.712302 27 C 8.698153 9.605352 9.359123 8.136829 7.052822 28 C 10.081403 10.988573 10.717537 9.473059 8.413682 29 C 10.846750 11.853600 11.708624 10.518451 9.377640 30 C 10.332320 11.439325 11.457362 10.361742 9.131697 31 C 8.978966 10.109973 10.189821 9.146880 7.885000 32 H 7.949160 8.401120 8.133682 7.370276 6.859740 33 H 9.105722 10.072890 10.137748 9.239387 8.180803 34 H 5.103180 5.998806 5.846319 4.729881 3.535703 35 H 6.804415 8.074361 8.403194 7.546279 6.171291 36 H 2.932193 4.252799 5.275706 5.288989 4.291953 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159755 3.411009 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247631 9.040200 8.662876 7.388816 6.406135 42 H 11.923817 12.919562 12.745511 11.534630 10.415815 43 H 11.065117 12.224319 12.325103 11.275034 10.012272 44 H 7.095260 8.254000 8.567331 7.791154 6.554786 45 H 5.426130 6.526774 6.825723 6.107334 4.917496 46 H 6.440714 7.428300 7.307531 6.150611 4.920038 47 H 6.779505 7.936290 8.091792 7.127087 5.814731 48 H 7.831963 8.934998 8.935010 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627683 5.616309 6.436167 7.197861 7.207463 33 H 3.174486 3.708114 4.121994 4.109863 3.623783 34 H 3.195852 3.611653 4.996591 5.879349 5.635685 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302180 8.312448 9.600736 10.033383 9.220694 37 H 8.340702 9.143871 10.514494 11.166418 10.527497 38 H 10.055681 10.629337 12.014925 12.850686 12.390301 39 H 8.144622 8.173963 9.455474 10.593044 10.578335 40 H 5.893425 6.117288 7.455144 8.467782 8.313765 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164582 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745724 3.997024 4.937801 4.995698 4.060042 45 H 3.463040 4.490920 5.717377 6.142556 5.438064 46 H 3.324189 3.653424 4.731948 5.436461 5.219787 47 H 4.007329 4.726416 5.637027 5.956955 5.402404 48 H 2.666404 3.192202 3.926340 4.232141 3.842909 31 32 33 34 35 31 C 0.000000 32 H 6.471656 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040869 4.990971 0.000000 35 H 2.835397 7.123701 4.775454 3.474626 0.000000 36 H 7.860971 8.761015 8.544501 5.215981 5.207846 37 H 9.150417 8.404502 9.278421 5.631519 6.818151 38 H 11.044715 9.156180 10.910956 7.022285 8.942658 39 H 9.441137 7.424255 9.518244 5.019154 8.084078 40 H 7.126808 6.495404 7.597773 2.752148 5.630502 41 H 3.369654 5.280601 4.270443 3.172602 4.523830 42 H 3.390749 7.979058 4.876944 6.933495 6.066673 43 H 2.136507 7.995560 4.120274 6.556897 4.579150 44 H 2.813152 5.156260 2.673818 3.644904 2.556492 45 H 4.109439 4.603040 3.785240 2.558523 3.022958 46 H 4.246896 7.426855 6.270567 2.645869 3.063030 47 H 4.426084 8.601693 6.839903 3.874083 2.512166 48 H 3.062231 7.887432 5.749515 3.741712 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312221 0.000000 38 H 4.712208 2.456504 0.000000 39 H 6.302923 4.960189 4.306942 0.000000 40 H 4.764161 4.301301 4.959133 2.472259 0.000000 41 H 8.207847 8.804067 10.085910 7.324344 5.425841 42 H 11.096134 12.249468 13.922031 11.567610 9.485614 43 H 9.734720 11.177339 13.144209 11.543638 9.235741 44 H 6.030611 7.107201 9.061271 8.306290 6.113515 45 H 4.832581 5.528702 7.345046 6.678560 4.606709 46 H 5.807084 6.876331 8.453222 6.377304 4.041490 47 H 5.372221 6.965036 8.865006 7.545757 5.158410 48 H 6.703004 8.111942 9.924036 8.087210 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482286 5.996118 4.538622 0.000000 45 H 4.566522 7.201921 6.089780 1.771802 0.000000 46 H 3.494518 6.390573 6.054330 4.766694 4.410515 47 H 4.896106 6.869991 5.981363 4.904991 4.824706 48 H 3.557335 5.128213 4.538729 4.413891 4.739014 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669204374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000034 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3596 1034. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000075 0.000000660 0.000000444 2 9 0.000000472 0.000001032 0.000000689 3 9 -0.000000385 0.000000318 -0.000000177 4 8 -0.000000093 -0.000000195 -0.000000056 5 7 0.000000628 -0.000000256 0.000000515 6 7 0.000000671 -0.000000468 0.000000084 7 7 0.000001324 -0.000000486 0.000000419 8 7 -0.000000176 -0.000000083 -0.000000231 9 7 -0.000000434 -0.000002069 -0.000001164 10 6 0.000000894 -0.000000781 0.000000212 11 6 0.000000772 -0.000000292 0.000000526 12 6 0.000000607 0.000000197 0.000000300 13 6 0.000000060 0.000000434 0.000000129 14 6 -0.000000178 0.000000486 0.000000149 15 6 -0.000000652 0.000000923 -0.000000018 16 6 -0.000000122 0.000000636 0.000000221 17 6 -0.000000125 0.000000279 0.000000043 18 6 -0.000000126 0.000000089 0.000000032 19 6 -0.000000431 -0.000001622 -0.000001050 20 6 -0.000000177 -0.000000487 -0.000000387 21 6 -0.000000036 -0.000000635 -0.000000302 22 6 -0.000000042 -0.000001109 -0.000000551 23 6 -0.000000264 -0.000001348 -0.000000705 24 6 -0.000000455 -0.000001114 -0.000000677 25 6 -0.000000436 -0.000000716 -0.000000562 26 6 -0.000000062 0.000000553 0.000000111 27 6 -0.000000184 0.000000320 0.000000018 28 6 -0.000000339 0.000000536 0.000000149 29 6 -0.000000037 0.000000899 0.000000239 30 6 0.000000044 0.000001099 0.000000603 31 6 -0.000000044 0.000000920 0.000000564 32 1 0.000001017 -0.000001128 0.000000100 33 1 0.000000898 0.000000262 0.000000566 34 1 -0.000000172 -0.000000160 -0.000000070 35 1 -0.000000030 0.000000991 0.000000356 36 1 -0.000000009 0.000000243 0.000000123 37 1 0.000000121 -0.000000496 -0.000000110 38 1 0.000000002 -0.000001191 -0.000000513 39 1 -0.000000616 -0.000001309 -0.000000958 40 1 -0.000000486 -0.000000592 -0.000000584 41 1 -0.000000395 0.000000085 -0.000000198 42 1 -0.000000159 0.000001049 0.000000344 43 1 0.000000184 0.000001402 0.000000714 44 1 0.000000623 0.000000501 0.000000579 45 1 0.000000514 0.000000054 0.000000316 46 1 -0.000000779 0.000000546 -0.000000227 47 1 -0.000000783 0.000001042 -0.000000014 48 1 -0.000000684 0.000000982 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000611 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 0.000000063 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= 1.36D-11 DEPred=-2.03D-11 R=-6.74D-01 Trust test=-6.74D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00257 0.00307 0.00399 0.00520 Eigenvalues --- 0.00798 0.00940 0.01187 0.01400 0.01620 Eigenvalues --- 0.01795 0.01905 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02139 0.02172 0.02178 0.02184 Eigenvalues --- 0.02187 0.02202 0.02208 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02295 0.02399 Eigenvalues --- 0.02485 0.02500 0.03093 0.04603 0.04623 Eigenvalues --- 0.04863 0.05077 0.05414 0.05538 0.05581 Eigenvalues --- 0.05738 0.05972 0.06542 0.06664 0.07045 Eigenvalues --- 0.07455 0.08530 0.08552 0.09779 0.12608 Eigenvalues --- 0.14920 0.15522 0.15791 0.15886 0.15953 Eigenvalues --- 0.15996 0.15999 0.16001 0.16002 0.16012 Eigenvalues --- 0.16021 0.16074 0.16149 0.16882 0.18330 Eigenvalues --- 0.18830 0.19368 0.20583 0.22015 0.22079 Eigenvalues --- 0.22488 0.22903 0.23218 0.23357 0.23872 Eigenvalues --- 0.24133 0.24511 0.24721 0.24900 0.24972 Eigenvalues --- 0.25067 0.25198 0.25802 0.25941 0.26925 Eigenvalues --- 0.27523 0.29083 0.29412 0.29470 0.31000 Eigenvalues --- 0.32193 0.33536 0.34415 0.34485 0.34538 Eigenvalues --- 0.34617 0.34733 0.34815 0.35048 0.35327 Eigenvalues --- 0.35414 0.35460 0.35481 0.35494 0.35512 Eigenvalues --- 0.35683 0.35890 0.35972 0.36384 0.36775 Eigenvalues --- 0.39734 0.40145 0.40913 0.41771 0.42319 Eigenvalues --- 0.42868 0.44027 0.45368 0.45694 0.46587 Eigenvalues --- 0.46751 0.46819 0.47378 0.47559 0.47743 Eigenvalues --- 0.47995 0.48148 0.49125 0.51314 0.52059 Eigenvalues --- 0.52375 0.53669 0.54544 0.56179 0.59239 Eigenvalues --- 0.62786 0.67576 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.79291971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91233164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 -0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11437 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00002 -0.00002 -1.55478 D15 2.58225 -0.00000 0.00000 -0.00002 -0.00002 2.58223 D16 0.54378 -0.00000 0.00000 -0.00002 -0.00002 0.54376 D17 1.55442 -0.00000 0.00000 -0.00002 -0.00002 1.55440 D18 -0.59175 -0.00000 0.00000 -0.00002 -0.00002 -0.59178 D19 -2.63023 -0.00000 0.00000 -0.00002 -0.00002 -2.63025 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92938 0.00000 0.00000 -0.00001 -0.00001 0.92937 D31 3.04390 -0.00000 0.00000 -0.00001 -0.00001 3.04389 D32 -1.12513 -0.00000 0.00000 -0.00002 -0.00002 -1.12514 D33 3.05777 0.00000 0.00000 -0.00001 -0.00001 3.05776 D34 -1.11090 0.00000 0.00000 -0.00001 -0.00001 -1.11091 D35 1.00326 -0.00000 0.00000 -0.00001 -0.00001 1.00324 D36 -1.13860 0.00000 0.00000 -0.00001 -0.00001 -1.13861 D37 0.97592 0.00000 0.00000 -0.00001 -0.00001 0.97591 D38 3.09007 -0.00000 0.00000 -0.00001 -0.00001 3.09006 D39 -1.05801 -0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 -0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11581 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 -0.00000 0.00000 -0.00000 -0.00000 1.02639 D45 1.00835 0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D47 -1.08106 0.00000 0.00000 -0.00000 -0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 0.00000 0.00000 -0.01085 D49 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D50 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 D51 -1.05709 0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10966 0.00000 0.00000 0.00000 0.00000 -2.10966 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00836 0.00000 0.00000 -0.00000 -0.00000 1.00836 D55 3.10324 0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13133 -0.00000 0.00000 -0.00000 -0.00000 -1.13133 D58 0.96355 -0.00000 0.00000 -0.00000 -0.00000 0.96355 D59 3.05346 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08733 -0.00000 0.00000 -0.00000 -0.00000 3.08733 D61 -1.10098 -0.00000 0.00000 -0.00000 -0.00000 -1.10098 D62 0.98894 -0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36269 0.00000 0.00000 0.00001 0.00001 2.36270 D64 -0.80738 0.00000 0.00000 0.00000 0.00000 -0.80738 D65 -1.76929 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-0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.299251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979446 6.699205 2 9 0 -1.993400 10.817136 2.790044 3 9 0 2.391248 9.345357 -0.041550 4 8 0 1.083785 8.428272 4.480476 5 7 0 1.110921 11.214483 5.090747 6 7 0 2.125427 10.941169 5.939236 7 7 0 2.681445 12.650950 4.565656 8 7 0 -0.489313 7.380109 6.492300 9 7 0 3.766270 4.199835 11.972365 10 6 0 3.039735 11.827364 5.584478 11 6 0 1.459946 12.231503 4.281589 12 6 0 -0.109709 10.439039 5.114131 13 6 0 -0.053204 9.196324 4.182529 14 6 0 -1.352519 8.344488 4.379650 15 6 0 -1.369703 7.119357 3.455903 16 6 0 -1.475289 7.895663 5.810219 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864021 7.030417 7.772158 19 6 0 2.981167 4.681887 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362928 10.063666 22 6 0 0.820031 5.787084 10.912864 23 6 0 2.016340 5.273744 10.389947 24 6 0 2.265933 5.345735 9.012311 25 6 0 1.325511 5.920986 8.171959 26 6 0 0.071778 9.645977 2.730695 27 6 0 1.188308 9.284858 1.974573 28 6 0 1.302950 9.709534 0.659559 29 6 0 0.339070 10.493220 0.044140 30 6 0 -0.779469 10.860587 0.785690 31 6 0 -0.891989 10.436122 2.099959 32 1 0 3.997224 11.884335 6.085048 33 1 0 0.802099 12.631975 3.522947 34 1 0 0.898579 7.980674 5.330050 35 1 0 -2.210884 8.979396 4.143957 36 1 0 -2.733842 7.070009 8.960847 37 1 0 -1.020670 6.776316 10.485661 38 1 0 0.630847 5.739809 11.979832 39 1 0 3.190901 4.948728 8.607879 40 1 0 1.514021 5.969852 7.105401 41 1 0 1.960965 8.672114 2.421669 42 1 0 0.462177 10.806220 -0.986535 43 1 0 -1.566015 11.471823 0.357066 44 1 0 -0.941686 11.087890 4.836106 45 1 0 -0.251802 10.115172 6.146511 46 1 0 -0.489977 6.497028 3.635543 47 1 0 -2.265059 6.519399 3.637536 48 1 0 -1.371440 7.427339 2.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927368 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246563 4.795751 0.000000 5 N 5.446984 3.884319 5.610111 2.852391 0.000000 6 N 5.938575 5.186283 6.195731 3.086689 1.350502 7 N 7.633002 5.326336 5.677808 4.515615 2.192191 8 N 2.556053 5.270876 7.406148 2.760565 4.384920 9 N 9.349231 12.699508 13.141584 9.011316 10.179039 10 C 7.218841 5.844816 6.183291 4.074112 2.083198 11 C 6.596152 4.018799 5.280785 3.826959 1.345691 12 C 4.088700 3.015399 5.833693 2.422628 1.446305 13 C 4.036804 2.886245 4.882664 1.404072 2.500603 14 C 2.848724 3.008582 5.879162 2.439828 3.848515 15 C 3.715543 3.808666 5.597500 2.963547 5.059276 16 C 1.737233 4.233781 7.162047 2.932703 4.268570 17 C 1.714640 6.346357 9.526145 4.977155 5.927501 18 C 2.543228 6.358947 8.775521 4.072238 5.347595 19 C 8.188873 11.582982 12.242193 7.976690 9.179312 20 C 3.982868 7.642691 9.472004 4.748936 6.060294 21 C 4.699279 8.734449 10.829098 6.071585 7.054045 22 C 6.073834 9.959771 11.624509 6.958524 7.964818 23 C 6.764682 10.225740 11.204228 6.763325 8.012096 24 C 6.297186 9.316370 9.898741 5.606874 7.152266 25 C 4.981852 7.997029 8.962357 4.469000 6.128705 26 C 5.267952 2.374889 3.627073 2.359808 3.018257 27 C 6.424965 3.624380 2.348506 2.650323 3.666058 28 C 7.595394 4.078195 1.344831 4.035972 4.683714 29 C 7.844041 3.617364 2.352949 4.949715 5.155988 30 C 6.931758 2.343705 3.610221 4.799928 4.715118 31 C 5.611388 1.354436 4.068842 3.688089 3.682705 32 H 8.006532 6.919794 6.823545 4.796576 3.125392 33 H 6.777114 3.412566 5.102244 4.320570 2.136037 34 H 4.099454 4.781285 5.739730 0.977968 3.249596 35 H 2.845804 2.292961 6.231534 3.357354 4.114173 36 H 2.448624 7.257275 10.605985 6.040934 6.851025 37 H 4.423466 8.746254 11.360604 6.574187 7.303842 38 H 6.770122 10.822113 12.673303 7.979557 8.812605 39 H 7.122450 9.755122 9.735626 5.795052 7.480389 40 H 4.926396 7.377024 7.952513 3.622039 5.632714 41 H 6.561017 4.513738 2.589565 2.251131 3.782881 42 H 8.877503 4.504722 2.597775 5.994100 6.125431 43 H 7.374138 2.555514 4.510065 5.769501 5.444258 44 H 4.150818 2.316415 6.159253 3.361929 2.072213 45 H 3.497261 3.846010 6.772771 2.721230 2.044538 46 H 4.208526 4.651718 5.471330 2.630654 5.189882 47 H 3.463545 4.388917 6.572892 3.945770 5.962624 48 H 4.611342 3.467549 4.882058 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445730 0.000000 9 N 9.194378 11.289709 7.632513 0.000000 10 C 1.321800 1.358184 5.749470 9.975578 0.000000 11 C 2.203547 1.322380 5.676520 11.356710 2.087242 12 C 2.434906 3.603320 3.376463 10.049192 3.473855 13 C 3.298020 4.422616 2.970500 10.011735 4.295824 14 C 4.612067 5.903649 2.477587 10.051342 5.733579 15 C 5.743616 6.945637 3.172189 10.364939 6.792592 16 C 4.717723 6.437401 1.305059 8.894107 5.991217 17 C 6.038445 8.044368 2.306736 7.760535 7.354144 18 C 5.252655 7.378508 1.378669 6.862472 6.560180 19 C 8.261060 10.413445 6.486665 1.163211 9.126779 20 C 5.643291 7.882905 2.462904 5.393126 6.869450 21 C 6.555219 8.806969 3.732661 4.832392 7.736124 22 C 7.280496 9.532291 4.877858 3.510303 8.354865 23 C 7.206971 9.422734 5.089865 2.592215 8.190837 24 C 6.385327 8.562217 4.252118 3.510844 7.372945 25 C 5.552220 7.754766 2.871216 4.833503 6.672250 26 C 4.023646 4.382614 4.427037 11.345404 4.659538 27 C 4.397739 4.502637 5.181924 11.509092 4.787853 28 C 5.483465 5.080332 6.531409 12.822025 5.635287 29 C 6.176074 5.530518 7.208082 13.915277 6.306257 30 C 5.916414 5.428763 6.690540 13.790253 6.208812 31 C 4.909167 4.873865 5.366006 12.571995 5.434693 32 H 2.101058 2.151169 6.370473 9.683252 1.081943 33 H 3.232411 2.149312 6.169839 12.299593 3.147114 34 H 3.262023 5.057112 1.907289 8.163256 4.409797 35 H 5.086764 6.131315 3.322083 10.947810 6.144512 36 H 6.908582 8.932522 3.350790 7.717421 8.207709 37 H 6.921987 9.124880 4.073554 5.635897 8.125366 38 H 8.110284 10.341123 5.835953 3.493201 9.152137 39 H 6.645768 8.713400 4.891959 3.494518 7.515281 40 H 5.142737 7.242255 2.525483 5.647382 6.241110 41 H 4.189145 4.576779 4.923736 10.699355 4.595945 42 H 7.123968 6.257396 8.281095 14.916248 7.131953 43 H 6.713342 6.094545 7.452684 14.704770 6.976043 44 H 3.262760 3.955171 4.085983 10.978905 4.118081 45 H 2.525164 4.187268 2.767048 9.223703 3.752559 46 H 5.647807 6.985254 2.990132 9.638223 6.683539 47 H 6.642759 7.932543 3.470414 10.546407 7.752801 48 H 6.086725 6.954827 4.179227 11.326934 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566109 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969530 2.522582 1.504341 2.481249 17 C 7.214535 4.789572 4.817727 3.915582 4.672537 18 C 6.681032 4.387801 4.270131 3.670766 4.346686 19 C 10.394233 8.972033 8.928026 8.919939 9.263368 20 C 7.400215 5.369019 5.282799 4.933538 5.478284 21 C 8.386841 6.411909 6.528337 6.146303 6.769056 22 C 9.268971 7.492023 7.594923 7.344601 7.885185 23 C 9.275345 7.683397 7.629003 7.543365 7.934264 24 C 8.393041 6.839680 6.597895 6.599034 6.872936 25 C 7.414558 5.641185 5.342681 5.237061 5.562504 26 C 3.319221 2.518462 1.525002 2.538021 2.997933 27 C 3.752176 3.588008 2.534612 3.622774 3.664308 28 C 4.416342 4.729799 3.809706 4.770110 4.655280 29 C 4.715290 5.090102 4.354547 5.125931 5.093425 30 C 4.372151 4.400191 3.851721 4.424443 4.634136 31 C 3.676208 3.114034 2.564714 3.127941 3.614931 32 H 3.132215 4.460769 5.220244 6.637668 7.643384 33 H 1.081055 2.858712 3.601430 4.874307 5.925384 34 H 4.414062 2.665862 1.923668 2.470437 3.065843 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131687 5.747492 5.877019 4.951739 5.671659 37 H 8.625719 6.564962 6.820696 6.312896 7.046772 38 H 10.104080 8.352786 8.556480 8.275316 8.863561 39 H 8.645912 7.296836 6.939021 7.074727 7.214817 40 H 6.869141 5.155122 4.627039 4.613639 4.791248 41 H 4.047168 3.828716 2.726225 3.862668 3.817597 42 H 5.547982 6.138403 5.438438 6.176503 6.056732 43 H 5.013525 5.081056 4.701134 5.099705 5.346522 44 H 2.717200 1.091096 2.189654 2.811296 4.223435 45 H 3.299526 1.091278 2.177372 2.732891 4.178993 46 H 6.091286 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515003 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944582 3.764670 2.452421 2.425325 25 C 4.161928 3.764118 2.486911 3.718374 1.402648 26 C 3.865292 6.247911 5.756147 10.290469 6.763032 27 C 4.872041 7.236140 6.550309 10.519609 7.365544 28 C 6.126830 8.529492 7.903323 11.853699 8.745300 29 C 6.579275 8.992565 8.553403 12.907273 9.546597 30 C 5.875443 8.224443 7.967942 12.730928 9.097448 31 C 4.534336 6.862811 6.616151 11.491723 7.770022 32 H 6.777421 7.956285 7.073794 8.928090 7.173406 33 H 5.731559 7.623407 7.225595 11.307019 8.092836 34 H 2.423436 4.173219 3.158108 7.099992 3.772101 35 H 2.119435 4.264652 4.333175 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607631 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784471 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130819 6.269247 9.752854 6.897615 42 H 7.643362 10.059195 9.629652 13.924256 10.616626 43 H 6.521812 8.787465 8.671936 13.627274 9.876285 44 H 3.379932 5.139743 5.008944 9.885376 6.130805 45 H 2.556606 3.927223 3.540234 8.132847 4.485815 46 H 2.766990 4.796155 4.187600 8.573789 5.083953 47 H 2.690425 4.482096 4.395355 9.435848 5.582043 48 H 3.436361 5.706849 5.403197 10.241523 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077380 9.031162 7.922442 6.712284 27 C 8.698171 9.605368 9.359124 8.136812 7.052805 28 C 10.081421 10.988589 10.717538 9.473043 8.413665 29 C 10.846768 11.853615 11.708625 10.518435 9.377624 30 C 10.332338 11.439340 11.457362 10.361725 9.131680 31 C 8.978984 10.109989 10.189820 9.146864 7.884982 32 H 7.949171 8.401120 8.133632 7.370178 6.859648 33 H 9.105764 10.072921 10.137734 9.239330 8.180749 34 H 5.103196 5.998819 5.846318 4.729863 3.535680 35 H 6.804422 8.074367 8.403194 7.546273 6.171285 36 H 2.932186 4.252796 5.275711 5.288999 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247649 9.040216 8.662877 7.388799 6.406117 42 H 11.923834 12.919577 12.745512 11.534615 10.415799 43 H 11.065134 12.224334 12.325103 11.275018 10.012256 44 H 7.095308 8.254040 8.567343 7.791139 6.554769 45 H 5.426176 6.526814 6.825734 6.107317 4.917474 46 H 6.440706 7.428293 7.307532 6.150621 4.920050 47 H 6.779487 7.936275 8.091792 7.127102 5.814747 48 H 7.831959 8.934995 8.935012 7.822214 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382709 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616341 6.436211 7.197907 7.207500 33 H 3.174463 3.708074 4.121954 4.109838 3.623776 34 H 3.195853 3.611656 4.996594 5.879351 5.635685 35 H 2.766259 4.044012 5.002116 5.059884 4.106798 36 H 7.302186 8.312451 9.600738 10.033385 9.220697 37 H 8.340737 9.143904 10.514526 11.166451 10.527530 38 H 10.055707 10.629362 12.014950 12.850711 12.390326 39 H 8.144591 8.173931 9.455444 10.593014 10.578306 40 H 5.893387 6.117250 7.455109 8.467749 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745719 3.997019 4.937793 4.995688 4.060031 45 H 3.463040 4.490924 5.717381 6.142555 5.438059 46 H 3.324184 3.653417 4.731941 5.436455 5.219781 47 H 4.007326 4.726410 5.637021 5.956948 5.402400 48 H 2.666400 3.192197 3.926333 4.232134 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471681 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040852 4.990945 0.000000 35 H 2.835395 7.123700 4.775464 3.474625 0.000000 36 H 7.860975 8.761004 8.544537 5.215983 5.207848 37 H 9.150450 8.404552 9.278503 5.631547 6.818165 38 H 11.044740 9.156209 10.911012 7.022305 8.942667 39 H 9.441107 7.424114 9.518151 5.019124 8.084068 40 H 7.126774 6.495269 7.597677 2.752099 5.630490 41 H 3.369654 5.280630 4.270396 3.172606 4.523828 42 H 3.390749 7.979109 4.876920 6.933498 6.066670 43 H 2.136507 7.995597 4.120281 6.556898 4.579148 44 H 2.813143 5.156259 2.673831 3.644906 2.556497 45 H 4.109432 4.603035 3.785247 2.558528 3.022947 46 H 4.246892 7.426851 6.270543 2.645873 3.063030 47 H 4.426080 8.601688 6.839897 3.874085 2.512167 48 H 3.062227 7.887440 5.749498 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207850 8.804099 10.085936 7.324311 5.425801 42 H 11.096135 12.249499 13.922056 11.567581 9.485582 43 H 9.734724 11.177371 13.144233 11.543610 9.235710 44 H 6.030645 7.107277 9.061327 8.306254 6.113469 45 H 4.832601 5.528774 7.345101 6.678524 4.606656 46 H 5.807073 6.876318 8.453211 6.377320 4.041514 47 H 5.372204 6.965007 8.864984 7.545781 5.158444 48 H 6.702994 8.111935 9.924030 8.087219 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996108 4.538610 0.000000 45 H 4.566531 7.201920 6.089772 1.771802 0.000000 46 H 3.494511 6.390566 6.054325 4.766697 4.410516 47 H 4.896100 6.869984 5.981359 4.904997 4.824702 48 H 3.557330 5.128206 4.538723 4.413890 4.739010 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670811001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000035 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2254 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000116 0.000000746 0.000000288 2 9 0.000000201 0.000001151 0.000000621 3 9 -0.000000472 0.000000355 -0.000000113 4 8 -0.000000146 0.000000083 -0.000000397 5 7 0.000000837 0.000000039 0.000000202 6 7 0.000000840 -0.000000663 0.000000329 7 7 0.000000819 -0.000000471 0.000000182 8 7 -0.000000320 0.000000260 -0.000000013 9 7 -0.000000433 -0.000002040 -0.000001172 10 6 0.000000871 -0.000000970 0.000000317 11 6 0.000000910 -0.000000049 0.000000551 12 6 0.000000544 0.000000041 0.000000378 13 6 0.000000070 0.000000460 0.000000163 14 6 -0.000000226 0.000000634 0.000000206 15 6 -0.000000633 0.000000756 0.000000000 16 6 -0.000000029 0.000000271 0.000000024 17 6 0.000000065 0.000000381 0.000000047 18 6 -0.000000132 -0.000000281 -0.000000072 19 6 -0.000000267 -0.000001798 -0.000000880 20 6 -0.000000197 -0.000000444 -0.000000289 21 6 -0.000000036 -0.000000651 -0.000000400 22 6 -0.000000037 -0.000001031 -0.000000536 23 6 -0.000000418 -0.000001238 -0.000000752 24 6 -0.000000514 -0.000001138 -0.000000860 25 6 -0.000000352 -0.000000749 -0.000000507 26 6 0.000000080 0.000000461 0.000000331 27 6 -0.000000234 0.000000351 0.000000023 28 6 -0.000000291 0.000000528 0.000000105 29 6 -0.000000124 0.000000910 0.000000356 30 6 0.000000104 0.000001090 0.000000484 31 6 0.000000191 0.000000947 0.000000407 32 1 0.000001066 -0.000001123 0.000000111 33 1 0.000000963 0.000000160 0.000000698 34 1 -0.000000233 -0.000000177 -0.000000024 35 1 -0.000000034 0.000000937 0.000000427 36 1 0.000000067 0.000000292 0.000000170 37 1 0.000000126 -0.000000428 -0.000000124 38 1 0.000000041 -0.000001171 -0.000000501 39 1 -0.000000623 -0.000001350 -0.000000931 40 1 -0.000000542 -0.000000630 -0.000000567 41 1 -0.000000301 0.000000029 -0.000000157 42 1 -0.000000156 0.000001031 0.000000392 43 1 0.000000200 0.000001386 0.000000736 44 1 0.000000668 0.000000443 0.000000579 45 1 0.000000537 0.000000095 0.000000383 46 1 -0.000000819 0.000000548 -0.000000248 47 1 -0.000000815 0.000001015 -0.000000022 48 1 -0.000000697 0.000001004 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000612 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 0.000000060 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= 1.82D-12 DEPred=-2.30D-11 R=-7.91D-02 Trust test=-7.91D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00190 0.00266 0.00303 0.00400 0.00492 Eigenvalues --- 0.00801 0.00944 0.01217 0.01382 0.01623 Eigenvalues --- 0.01795 0.01909 0.02044 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02172 0.02179 0.02183 Eigenvalues --- 0.02187 0.02202 0.02209 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02399 Eigenvalues --- 0.02485 0.02499 0.03108 0.04609 0.04623 Eigenvalues --- 0.04906 0.05089 0.05409 0.05540 0.05582 Eigenvalues --- 0.05735 0.05987 0.06523 0.06668 0.07044 Eigenvalues --- 0.07451 0.08511 0.08553 0.09797 0.12601 Eigenvalues --- 0.14902 0.15529 0.15804 0.15899 0.15954 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16078 0.16146 0.16865 0.18422 Eigenvalues --- 0.18833 0.19354 0.20673 0.22023 0.22107 Eigenvalues --- 0.22522 0.22906 0.23193 0.23347 0.23858 Eigenvalues --- 0.24107 0.24584 0.24723 0.24897 0.24969 Eigenvalues --- 0.25069 0.25177 0.25799 0.25936 0.27008 Eigenvalues --- 0.27504 0.29024 0.29420 0.29523 0.30990 Eigenvalues --- 0.32205 0.33528 0.34436 0.34488 0.34538 Eigenvalues --- 0.34631 0.34727 0.34817 0.35051 0.35328 Eigenvalues --- 0.35414 0.35461 0.35480 0.35495 0.35510 Eigenvalues --- 0.35688 0.35881 0.35972 0.36392 0.36778 Eigenvalues --- 0.39733 0.40171 0.40947 0.41770 0.42324 Eigenvalues --- 0.42873 0.44100 0.45367 0.45658 0.46579 Eigenvalues --- 0.46778 0.46816 0.47431 0.47554 0.47754 Eigenvalues --- 0.48000 0.48168 0.49149 0.51376 0.52055 Eigenvalues --- 0.52311 0.53662 0.54524 0.56132 0.59253 Eigenvalues --- 0.62774 0.67609 1.25855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.82875639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89590427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92644 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.335221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993400 10.817131 2.790041 3 9 0 2.391264 9.345372 -0.041539 4 8 0 1.083787 8.428269 4.480475 5 7 0 1.110913 11.214486 5.090746 6 7 0 2.125433 10.941170 5.939217 7 7 0 2.681413 12.650978 4.565655 8 7 0 -0.489313 7.380100 6.492296 9 7 0 3.766263 4.199823 11.972366 10 6 0 3.039727 11.827380 5.584459 11 6 0 1.459915 12.231522 4.281600 12 6 0 -0.109710 10.439031 5.114136 13 6 0 -0.053203 9.196319 4.182530 14 6 0 -1.352517 8.344481 4.379647 15 6 0 -1.369697 7.119350 3.455899 16 6 0 -1.475288 7.895654 5.810215 17 6 0 -2.183641 7.277663 8.054278 18 6 0 -0.864019 7.030414 7.772157 19 6 0 2.981161 4.681877 11.262227 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110554 6.362965 10.063670 22 6 0 0.820048 5.787119 10.912869 23 6 0 2.016337 5.273736 10.389948 24 6 0 2.265911 5.345688 9.012306 25 6 0 1.325492 5.920942 8.171953 26 6 0 0.071782 9.645977 2.730698 27 6 0 1.188316 9.284864 1.974579 28 6 0 1.302962 9.709543 0.659566 29 6 0 0.339082 10.493227 0.044146 30 6 0 -0.779461 10.860589 0.785692 31 6 0 -0.891984 10.436121 2.099959 32 1 0 3.997222 11.884353 6.085016 33 1 0 0.802052 12.632000 3.522973 34 1 0 0.898581 7.980668 5.330048 35 1 0 -2.210882 8.979387 4.143953 36 1 0 -2.733835 7.070019 8.960851 37 1 0 -1.020635 6.776387 10.485667 38 1 0 0.630878 5.739875 11.979841 39 1 0 3.190864 4.948648 8.607871 40 1 0 1.513988 5.969778 7.105391 41 1 0 1.960974 8.672121 2.421677 42 1 0 0.462192 10.806231 -0.986528 43 1 0 -1.566007 11.471824 0.357067 44 1 0 -0.941694 11.087876 4.836117 45 1 0 -0.251795 10.115160 6.146516 46 1 0 -0.489970 6.497023 3.635540 47 1 0 -2.265053 6.519391 3.637529 48 1 0 -1.371433 7.427333 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795747 0.000000 5 N 5.446976 3.884314 5.610102 2.852398 0.000000 6 N 5.938579 5.186278 6.195698 3.086685 1.350502 7 N 7.632992 5.326320 5.677804 4.515633 2.192191 8 N 2.556054 5.270878 7.406148 2.760566 4.384927 9 N 9.349230 12.699511 13.141584 9.011319 10.179051 10 C 7.218842 5.844805 6.183262 4.074118 2.083198 11 C 6.596137 4.018785 5.280796 3.826979 1.345691 12 C 4.088689 3.015404 5.833691 2.422628 1.446305 13 C 4.036800 2.886247 4.882663 1.404072 2.500604 14 C 2.848724 3.008584 5.879164 2.439828 3.848516 15 C 3.715549 3.808668 5.597506 2.963546 5.059277 16 C 1.737234 4.233783 7.162048 2.932704 4.268573 17 C 1.714640 6.346354 9.526145 4.977152 5.927494 18 C 2.543228 6.358947 8.775520 4.072237 5.347596 19 C 8.188872 11.582984 12.242193 7.976693 9.179323 20 C 3.982868 7.642691 9.472002 4.748936 6.060297 21 C 4.699279 8.734436 10.829085 6.071572 7.054021 22 C 6.073834 9.959761 11.624497 6.958514 7.964799 23 C 6.764681 10.225742 11.204227 6.763327 8.012105 24 C 6.297185 9.316383 9.898752 5.606889 7.152303 25 C 4.981851 7.997043 8.962368 4.469018 6.128743 26 C 5.267950 2.374890 3.627073 2.359807 3.018251 27 C 6.424965 3.624381 2.348506 2.650320 3.666051 28 C 7.595394 4.078195 1.344831 4.035969 4.683705 29 C 7.844041 3.617364 2.352948 4.949713 5.155978 30 C 6.931757 2.343705 3.610220 4.799927 4.715109 31 C 5.611386 1.354436 4.068841 3.688089 3.682697 32 H 8.006539 6.919782 6.823504 4.796580 3.125392 33 H 6.777089 3.412549 5.102281 4.320595 2.136037 34 H 4.099454 4.781287 5.739727 0.977968 3.249605 35 H 2.845803 2.292963 6.231536 3.357354 4.114172 36 H 2.448625 7.257271 10.605984 6.040931 6.851015 37 H 4.423467 8.746230 11.360581 6.574164 7.303793 38 H 6.770123 10.822097 12.673284 7.979540 8.812572 39 H 7.122448 9.755144 9.735647 5.795078 7.480447 40 H 4.926394 7.377049 7.952538 3.622076 5.632781 41 H 6.561016 4.513738 2.589565 2.251127 3.782877 42 H 8.877504 4.504722 2.597775 5.994098 6.125420 43 H 7.374137 2.555514 4.510064 5.769500 5.444249 44 H 4.150796 2.316423 6.159258 3.361929 2.072212 45 H 3.497254 3.846021 6.772766 2.721227 2.044539 46 H 4.208533 4.651720 5.471335 2.630653 5.189886 47 H 3.463555 4.388918 6.572899 3.945770 5.962626 48 H 4.611348 3.467551 4.882064 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194399 11.289743 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975613 0.000000 11 C 2.203547 1.322380 5.676528 11.356731 2.087242 12 C 2.434906 3.603320 3.376460 10.049190 3.473855 13 C 3.298015 4.422621 2.970499 10.011735 4.295823 14 C 4.612070 5.903652 2.477587 10.051342 5.733582 15 C 5.743614 6.945643 3.172188 10.364938 6.792594 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038451 8.044362 2.306736 7.760533 7.354149 18 C 5.252666 7.378515 1.378669 6.862472 6.560193 19 C 8.261080 10.413477 6.486665 1.163211 9.126812 20 C 5.643305 7.882920 2.462904 5.393125 6.869469 21 C 6.555205 8.806950 3.732657 4.832392 7.736112 22 C 7.280487 9.532281 4.877856 3.510303 8.354860 23 C 7.206990 9.422760 5.089866 2.592216 8.190866 24 C 6.385375 8.562278 4.252122 3.510843 7.373008 25 C 5.552270 7.754824 2.871220 4.833503 6.672311 26 C 4.023630 4.382610 4.427036 11.345405 4.659524 27 C 4.397714 4.502637 5.181924 11.509092 4.787833 28 C 5.483436 5.080324 6.531408 12.822025 5.635260 29 C 6.176048 5.530502 7.208082 13.915278 6.306228 30 C 5.916395 5.428744 6.690540 13.790254 6.208788 31 C 4.909153 4.873850 5.366007 12.571997 5.434675 32 H 2.101058 2.151169 6.370492 9.683297 1.081943 33 H 3.232411 2.149312 6.169843 12.299610 3.147114 34 H 3.262028 5.057132 1.907289 8.163258 4.409810 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908586 8.932512 3.350790 7.717417 8.207711 37 H 6.921948 9.124830 4.073546 5.635898 8.125325 38 H 8.110258 10.341092 5.835950 3.493201 9.152113 39 H 6.645839 8.713492 4.891964 3.494518 7.515372 40 H 5.142816 7.242346 2.525491 5.647383 6.241203 41 H 4.189119 4.576787 4.923735 10.699355 4.595929 42 H 7.123940 6.257377 8.281095 14.916248 7.131921 43 H 6.713324 6.094522 7.452685 14.704771 6.976018 44 H 3.262763 3.955167 4.085974 10.978897 4.118081 45 H 2.525169 4.187267 2.767044 9.223695 3.752562 46 H 5.647805 6.985267 2.990131 9.638222 6.683544 47 H 6.642760 7.932548 3.470413 10.546406 7.752804 48 H 6.086718 6.954830 4.179226 11.326933 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523859 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214522 4.789558 4.817722 3.915582 4.672543 18 C 6.681032 4.387793 4.270127 3.670766 4.346688 19 C 10.394253 8.972030 8.928026 8.919940 9.263368 20 C 7.400220 5.369012 5.282797 4.933538 5.478285 21 C 8.386816 6.411880 6.528322 6.146299 6.769061 22 C 9.268954 7.491998 7.594911 7.344598 7.885190 23 C 9.275360 7.683393 7.629003 7.543365 7.934264 24 C 8.393088 6.839696 6.597907 6.599038 6.872931 25 C 7.414604 5.641204 5.342695 5.237066 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534611 3.622775 3.664313 28 C 4.416349 4.729798 3.809705 4.770112 4.655285 29 C 4.715289 5.090103 4.354547 5.125933 5.093430 30 C 4.372143 4.400194 3.851721 4.424445 4.634140 31 C 3.676201 3.114036 2.564715 3.127942 3.614934 32 H 3.132214 4.460769 5.220241 6.637672 7.643385 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414080 2.665861 1.923668 2.470437 3.065842 35 H 4.906127 2.736190 2.168901 1.093366 2.154239 36 H 8.131669 5.747476 5.877014 4.951739 5.671667 37 H 8.625664 6.564913 6.820669 6.312887 7.046780 38 H 10.104044 8.352750 8.556461 8.275311 8.863568 39 H 8.645986 7.296868 6.939043 7.074734 7.214810 40 H 6.869219 5.155164 4.627069 4.613647 4.791237 41 H 4.047186 3.828712 2.726224 3.862670 3.817602 42 H 5.547979 6.138404 5.438438 6.176505 6.056737 43 H 5.013512 5.081060 4.701135 5.099706 5.346525 44 H 2.717194 1.091096 2.189653 2.811291 4.223433 45 H 3.299523 1.091279 2.177372 2.732896 4.178995 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241243 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502844 3.717700 1.403231 22 C 5.979261 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290469 6.763031 27 C 4.872042 7.236138 6.550308 10.519609 7.365542 28 C 6.126830 8.529490 7.903321 11.853699 8.745299 29 C 6.579276 8.992564 8.553402 12.907273 9.546596 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534337 6.862809 6.616150 11.491724 7.770021 32 H 6.777433 7.956297 7.073814 8.928133 7.173433 33 H 5.731555 7.623386 7.225588 11.307034 8.092836 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607627 2.940735 37 H 4.829008 2.741444 2.729871 4.583054 2.163397 38 H 6.866411 5.069157 4.648098 2.675473 3.408062 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592447 2.152612 41 H 4.888046 7.130817 6.269245 9.752853 6.897613 42 H 7.643363 10.059194 9.629651 13.924256 10.616625 43 H 6.521813 8.787464 8.671936 13.627275 9.876284 44 H 3.379921 5.139719 5.008928 9.885368 6.130790 45 H 2.556607 3.927210 3.540224 8.132839 4.485804 46 H 2.766990 4.796162 4.187603 8.573789 5.083955 47 H 2.690426 4.482106 4.395360 9.435848 5.582046 48 H 3.436361 5.706854 5.403199 10.241522 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036411 9.077368 9.031162 7.922454 6.712297 27 C 8.698157 9.605356 9.359123 8.136824 7.052817 28 C 10.081407 10.988577 10.717537 9.473054 8.413677 29 C 10.846755 11.853604 11.708624 10.518446 9.377636 30 C 10.332325 11.439329 11.457362 10.361737 9.131692 31 C 8.978971 10.109977 10.189821 9.146876 7.884995 32 H 7.949166 8.401123 8.133670 7.370251 6.859717 33 H 9.105732 10.072898 10.137745 9.239372 8.180789 34 H 5.103185 5.998810 5.846319 4.729877 3.535697 35 H 6.804417 8.074362 8.403194 7.546277 6.171290 36 H 2.932190 4.252798 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394870 2.142708 1.084191 41 H 8.247635 9.040204 8.662876 7.388811 6.406130 42 H 11.923821 12.919566 12.745511 11.534626 10.415810 43 H 11.065122 12.224323 12.325103 11.275030 10.012268 44 H 7.095272 8.254010 8.567333 7.791149 6.554780 45 H 5.426142 6.526784 6.825725 6.107328 4.917489 46 H 6.440713 7.428299 7.307532 6.150615 4.920043 47 H 6.779500 7.936286 8.091793 7.127092 5.814736 48 H 7.831962 8.934998 8.935012 7.822210 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627687 5.616315 6.436175 7.197870 7.207471 33 H 3.174481 3.708105 4.121986 4.109858 3.623781 34 H 3.195852 3.611654 4.996592 5.879349 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106801 36 H 7.302182 8.312448 9.600737 10.033384 9.220696 37 H 8.340712 9.143879 10.514502 11.166427 10.527506 38 H 10.055688 10.629343 12.014931 12.850693 12.390308 39 H 8.144614 8.173954 9.455466 10.593035 10.578327 40 H 5.893415 6.117278 7.455135 8.467773 8.313756 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745723 3.997023 4.937799 4.995696 4.060040 45 H 3.463040 4.490921 5.717378 6.142556 5.438063 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007329 4.726415 5.637026 5.956954 5.402403 48 H 2.666403 3.192202 3.926339 4.232140 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471661 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040865 4.990965 0.000000 35 H 2.835397 7.123701 4.775455 3.474625 0.000000 36 H 7.860972 8.761014 8.544509 5.215981 5.207847 37 H 9.150426 8.404519 9.278443 5.631527 6.818154 38 H 11.044722 9.156191 10.910971 7.022290 8.942660 39 H 9.441129 7.424218 9.518220 5.019146 8.084076 40 H 7.126799 6.495369 7.597748 2.752135 5.630499 41 H 3.369654 5.280606 4.270433 3.172603 4.523830 42 H 3.390749 7.979068 4.876939 6.933496 6.066673 43 H 2.136507 7.995568 4.120276 6.556897 4.579150 44 H 2.813150 5.156260 2.673820 3.644903 2.556493 45 H 4.109438 4.603040 3.785241 2.558524 3.022956 46 H 4.246895 7.426854 6.270561 2.645871 3.063030 47 H 4.426083 8.601692 6.839901 3.874084 2.512167 48 H 3.062230 7.887433 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207848 8.804075 10.085917 7.324335 5.425830 42 H 11.096135 12.249476 13.922037 11.567602 9.485605 43 H 9.734722 11.177348 13.144216 11.543631 9.235733 44 H 6.030620 7.107220 9.061285 8.306280 6.113502 45 H 4.832586 5.528721 7.345060 6.678549 4.606694 46 H 5.807081 6.876328 8.453220 6.377310 4.041498 47 H 5.372216 6.965028 8.865000 7.545764 5.158420 48 H 6.703001 8.111940 9.924035 8.087214 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996116 4.538620 0.000000 45 H 4.566524 7.201921 6.089779 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410516 47 H 4.896105 6.869990 5.981362 4.904992 4.824705 48 H 3.557335 5.128211 4.538727 4.413890 4.739013 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669725955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000027 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3557 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2423 1733. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000079 0.000000675 0.000000401 2 9 0.000000430 0.000001055 0.000000698 3 9 -0.000000405 0.000000323 -0.000000150 4 8 -0.000000090 -0.000000178 -0.000000021 5 7 0.000000513 -0.000000306 0.000000463 6 7 0.000000754 -0.000000496 0.000000139 7 7 0.000001285 -0.000000568 0.000000537 8 7 -0.000000173 -0.000000077 -0.000000249 9 7 -0.000000440 -0.000002056 -0.000001171 10 6 0.000000954 -0.000000659 0.000000115 11 6 0.000000922 -0.000000179 0.000000488 12 6 0.000000508 0.000000194 0.000000322 13 6 0.000000018 0.000000354 0.000000150 14 6 -0.000000183 0.000000572 0.000000174 15 6 -0.000000651 0.000000892 -0.000000017 16 6 -0.000000120 0.000000606 0.000000193 17 6 -0.000000147 0.000000253 0.000000075 18 6 -0.000000124 0.000000103 0.000000009 19 6 -0.000000368 -0.000001680 -0.000000987 20 6 -0.000000177 -0.000000495 -0.000000361 21 6 -0.000000062 -0.000000636 -0.000000284 22 6 -0.000000087 -0.000001087 -0.000000526 23 6 -0.000000266 -0.000001337 -0.000000723 24 6 -0.000000438 -0.000001126 -0.000000717 25 6 -0.000000428 -0.000000712 -0.000000589 26 6 -0.000000102 0.000000570 0.000000145 27 6 -0.000000162 0.000000316 -0.000000005 28 6 -0.000000321 0.000000551 0.000000099 29 6 -0.000000082 0.000000902 0.000000294 30 6 0.000000079 0.000001086 0.000000576 31 6 -0.000000002 0.000000926 0.000000505 32 1 0.000000976 -0.000001145 0.000000085 33 1 0.000000875 0.000000239 0.000000566 34 1 -0.000000151 -0.000000152 -0.000000123 35 1 -0.000000026 0.000000974 0.000000361 36 1 0.000000004 0.000000257 0.000000121 37 1 0.000000133 -0.000000483 -0.000000118 38 1 0.000000009 -0.000001181 -0.000000501 39 1 -0.000000612 -0.000001320 -0.000000961 40 1 -0.000000499 -0.000000593 -0.000000584 41 1 -0.000000368 0.000000067 -0.000000187 42 1 -0.000000157 0.000001045 0.000000355 43 1 0.000000195 0.000001394 0.000000726 44 1 0.000000628 0.000000499 0.000000580 45 1 0.000000526 0.000000042 0.000000332 46 1 -0.000000783 0.000000539 -0.000000228 47 1 -0.000000780 0.000001048 -0.000000013 48 1 -0.000000685 0.000000987 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000049 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= -1.82D-12 DEPred=-1.34D-11 R= 1.36D-01 Trust test= 1.36D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00191 0.00256 0.00307 0.00401 0.00515 Eigenvalues --- 0.00798 0.00940 0.01192 0.01401 0.01621 Eigenvalues --- 0.01796 0.01908 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02139 0.02172 0.02178 0.02183 Eigenvalues --- 0.02188 0.02202 0.02208 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02398 Eigenvalues --- 0.02485 0.02500 0.03097 0.04607 0.04622 Eigenvalues --- 0.04869 0.05081 0.05417 0.05538 0.05581 Eigenvalues --- 0.05742 0.05974 0.06545 0.06672 0.07047 Eigenvalues --- 0.07451 0.08535 0.08554 0.09789 0.12604 Eigenvalues --- 0.14924 0.15528 0.15797 0.15881 0.15953 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16079 0.16150 0.16882 0.18337 Eigenvalues --- 0.18825 0.19351 0.20607 0.22016 0.22086 Eigenvalues --- 0.22467 0.22906 0.23188 0.23358 0.23869 Eigenvalues --- 0.24121 0.24546 0.24724 0.24893 0.24970 Eigenvalues --- 0.25069 0.25180 0.25802 0.25943 0.26915 Eigenvalues --- 0.27494 0.29099 0.29422 0.29483 0.31020 Eigenvalues --- 0.32229 0.33533 0.34420 0.34487 0.34537 Eigenvalues --- 0.34615 0.34726 0.34815 0.35086 0.35328 Eigenvalues --- 0.35414 0.35461 0.35479 0.35494 0.35517 Eigenvalues --- 0.35686 0.35900 0.35972 0.36393 0.36771 Eigenvalues --- 0.39730 0.40164 0.40907 0.41768 0.42321 Eigenvalues --- 0.42862 0.44047 0.45369 0.45705 0.46587 Eigenvalues --- 0.46735 0.46818 0.47402 0.47559 0.47747 Eigenvalues --- 0.47995 0.48204 0.49163 0.51304 0.52026 Eigenvalues --- 0.52302 0.53655 0.54480 0.56131 0.59235 Eigenvalues --- 0.62834 0.67569 1.25839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.67546691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91093786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 -0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 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2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 -0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.180649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993400 10.817136 2.790043 3 9 0 2.391250 9.345358 -0.041549 4 8 0 1.083784 8.428271 4.480476 5 7 0 1.110921 11.214482 5.090747 6 7 0 2.125428 10.941168 5.939235 7 7 0 2.681444 12.650951 4.565655 8 7 0 -0.489314 7.380108 6.492299 9 7 0 3.766271 4.199836 11.972365 10 6 0 3.039735 11.827364 5.584476 11 6 0 1.459945 12.231503 4.281590 12 6 0 -0.109709 10.439038 5.114131 13 6 0 -0.053204 9.196323 4.182529 14 6 0 -1.352519 8.344488 4.379650 15 6 0 -1.369704 7.119357 3.455903 16 6 0 -1.475290 7.895662 5.810218 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864021 7.030416 7.772158 19 6 0 2.981167 4.681888 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110571 6.362929 10.063666 22 6 0 0.820032 5.787085 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265932 5.345734 9.012311 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071778 9.645977 2.730695 27 6 0 1.188308 9.284859 1.974574 28 6 0 1.302951 9.709534 0.659560 29 6 0 0.339071 10.493221 0.044141 30 6 0 -0.779468 10.860587 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997224 11.884334 6.085045 33 1 0 0.802096 12.631976 3.522949 34 1 0 0.898579 7.980673 5.330049 35 1 0 -2.210884 8.979396 4.143957 36 1 0 -2.733841 7.070008 8.960847 37 1 0 -1.020669 6.776318 10.485661 38 1 0 0.630849 5.739812 11.979832 39 1 0 3.190900 4.948726 8.607879 40 1 0 1.514020 5.969850 7.105401 41 1 0 1.960966 8.672114 2.421670 42 1 0 0.462178 10.806222 -0.986534 43 1 0 -1.566014 11.471824 0.357066 44 1 0 -0.941686 11.087888 4.836107 45 1 0 -0.251801 10.115171 6.146512 46 1 0 -0.489978 6.497028 3.635542 47 1 0 -2.265060 6.519399 3.637535 48 1 0 -1.371442 7.427339 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246563 4.795750 0.000000 5 N 5.446984 3.884319 5.610110 2.852392 0.000000 6 N 5.938576 5.186283 6.195728 3.086689 1.350502 7 N 7.633002 5.326335 5.677806 4.515616 2.192191 8 N 2.556053 5.270876 7.406148 2.760565 4.384920 9 N 9.349231 12.699508 13.141583 9.011316 10.179038 10 C 7.218843 5.844815 6.183288 4.074112 2.083198 11 C 6.596152 4.018798 5.280785 3.826960 1.345691 12 C 4.088700 3.015400 5.833692 2.422628 1.446305 13 C 4.036804 2.886245 4.882664 1.404072 2.500603 14 C 2.848724 3.008582 5.879162 2.439828 3.848515 15 C 3.715543 3.808666 5.597501 2.963547 5.059276 16 C 1.737233 4.233782 7.162047 2.932703 4.268571 17 C 1.714640 6.346358 9.526145 4.977154 5.927501 18 C 2.543228 6.358947 8.775521 4.072238 5.347595 19 C 8.188873 11.582982 12.242193 7.976690 9.179311 20 C 3.982868 7.642691 9.472003 4.748936 6.060293 21 C 4.699279 8.734448 10.829097 6.071584 7.054044 22 C 6.073834 9.959770 11.624508 6.958523 7.964816 23 C 6.764682 10.225740 11.204227 6.763325 8.012096 24 C 6.297186 9.316371 9.898741 5.606874 7.152266 25 C 4.981853 7.997030 8.962357 4.469001 6.128705 26 C 5.267952 2.374889 3.627073 2.359808 3.018257 27 C 6.424966 3.624380 2.348506 2.650323 3.666057 28 C 7.595394 4.078195 1.344831 4.035972 4.683713 29 C 7.844042 3.617364 2.352949 4.949715 5.155988 30 C 6.931759 2.343705 3.610221 4.799928 4.715118 31 C 5.611389 1.354436 4.068842 3.688089 3.682704 32 H 8.006534 6.919793 6.823541 4.796577 3.125392 33 H 6.777113 3.412564 5.102246 4.320572 2.136037 34 H 4.099455 4.781286 5.739730 0.977968 3.249596 35 H 2.845804 2.292961 6.231535 3.357354 4.114172 36 H 2.448624 7.257275 10.605985 6.040933 6.851025 37 H 4.423466 8.746253 11.360603 6.574186 7.303839 38 H 6.770122 10.822113 12.673302 7.979556 8.812603 39 H 7.122450 9.755122 9.735626 5.795052 7.480390 40 H 4.926396 7.377025 7.952514 3.622040 5.632716 41 H 6.561017 4.513738 2.589565 2.251130 3.782881 42 H 8.877504 4.504722 2.597775 5.994100 6.125430 43 H 7.374139 2.555514 4.510065 5.769501 5.444258 44 H 4.150818 2.316416 6.159253 3.361929 2.072213 45 H 3.497261 3.846011 6.772771 2.721230 2.044538 46 H 4.208526 4.651718 5.471330 2.630654 5.189882 47 H 3.463545 4.388916 6.572893 3.945770 5.962624 48 H 4.611342 3.467549 4.882059 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445731 0.000000 9 N 9.194378 11.289710 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975578 0.000000 11 C 2.203547 1.322380 5.676520 11.356709 2.087242 12 C 2.434906 3.603320 3.376462 10.049190 3.473855 13 C 3.298020 4.422616 2.970499 10.011734 4.295824 14 C 4.612068 5.903649 2.477587 10.051342 5.733579 15 C 5.743616 6.945637 3.172189 10.364940 6.792592 16 C 4.717724 6.437402 1.305059 8.894107 5.991218 17 C 6.038446 8.044368 2.306736 7.760535 7.354145 18 C 5.252656 7.378509 1.378669 6.862473 6.560181 19 C 8.261060 10.413446 6.486665 1.163211 9.126779 20 C 5.643291 7.882906 2.462904 5.393126 6.869451 21 C 6.555219 8.806968 3.732661 4.832392 7.736124 22 C 7.280495 9.532290 4.877858 3.510303 8.354865 23 C 7.206971 9.422734 5.089866 2.592215 8.190837 24 C 6.385328 8.562218 4.252119 3.510844 7.372947 25 C 5.552221 7.754767 2.871216 4.833503 6.672252 26 C 4.023645 4.382613 4.427037 11.345404 4.659537 27 C 4.397737 4.502636 5.181924 11.509091 4.787850 28 C 5.483463 5.080330 6.531408 12.822024 5.635284 29 C 6.176072 5.530515 7.208081 13.915277 6.306254 30 C 5.916413 5.428761 6.690540 13.790252 6.208810 31 C 4.909166 4.873863 5.366007 12.571995 5.434691 32 H 2.101058 2.151168 6.370474 9.683253 1.081943 33 H 3.232411 2.149312 6.169838 12.299592 3.147114 34 H 3.262023 5.057113 1.907288 8.163256 4.409797 35 H 5.086765 6.131314 3.322083 10.947810 6.144511 36 H 6.908583 8.932522 3.350790 7.717421 8.207710 37 H 6.921986 9.124879 4.073553 5.635897 8.125365 38 H 8.110283 10.341122 5.835953 3.493201 9.152136 39 H 6.645770 8.713402 4.891959 3.494518 7.515283 40 H 5.142739 7.242257 2.525484 5.647382 6.241113 41 H 4.189143 4.576778 4.923736 10.699354 4.595943 42 H 7.123965 6.257393 8.281095 14.916247 7.131950 43 H 6.713341 6.094543 7.452685 14.704769 6.976041 44 H 3.262761 3.955171 4.085982 10.978903 4.118082 45 H 2.525164 4.187268 2.767047 9.223701 3.752559 46 H 5.647807 6.985255 2.990133 9.638224 6.683539 47 H 6.642759 7.932543 3.470414 10.546408 7.752801 48 H 6.086725 6.954827 4.179227 11.326935 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789571 4.817726 3.915582 4.672537 18 C 6.681032 4.387801 4.270130 3.670766 4.346687 19 C 10.394233 8.972031 8.928025 8.919940 9.263370 20 C 7.400214 5.369018 5.282799 4.933538 5.478285 21 C 8.386840 6.411907 6.528337 6.146303 6.769057 22 C 9.268970 7.492021 7.594923 7.344601 7.885186 23 C 9.275344 7.683396 7.629003 7.543365 7.934265 24 C 8.393041 6.839679 6.597895 6.599035 6.872937 25 C 7.414559 5.641185 5.342681 5.237062 5.562505 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588008 2.534612 3.622774 3.664309 28 C 4.416342 4.729799 3.809706 4.770110 4.655281 29 C 4.715290 5.090102 4.354547 5.125931 5.093426 30 C 4.372150 4.400192 3.851721 4.424443 4.634136 31 C 3.676207 3.114034 2.564714 3.127941 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643384 33 H 1.081055 2.858712 3.601430 4.874306 5.925385 34 H 4.414063 2.665862 1.923668 2.470438 3.065844 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131686 5.747491 5.877019 4.951739 5.671660 37 H 8.625716 6.564959 6.820695 6.312895 7.046773 38 H 10.104078 8.352784 8.556479 8.275316 8.863562 39 H 8.645914 7.296836 6.939021 7.074728 7.214818 40 H 6.869143 5.155123 4.627040 4.613640 4.791249 41 H 4.047169 3.828715 2.726225 3.862669 3.817598 42 H 5.547981 6.138403 5.438438 6.176503 6.056732 43 H 5.013524 5.081057 4.701134 5.099705 5.346521 44 H 2.717199 1.091096 2.189653 2.811296 4.223435 45 H 3.299526 1.091278 2.177372 2.732892 4.178993 46 H 6.091287 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515003 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486911 3.718374 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236140 6.550309 10.519608 7.365543 28 C 6.126830 8.529492 7.903322 11.853699 8.745300 29 C 6.579275 8.992565 8.553403 12.907273 9.546597 30 C 5.875444 8.224443 7.967942 12.730927 9.097448 31 C 4.534336 6.862812 6.616152 11.491722 7.770022 32 H 6.777422 7.956287 7.073795 8.928091 7.173407 33 H 5.731559 7.623406 7.225594 11.307018 8.092835 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264652 4.333175 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607631 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069155 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784471 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130818 6.269246 9.752853 6.897614 42 H 7.643362 10.059195 9.629652 13.924255 10.616625 43 H 6.521812 8.787466 8.671937 13.627274 9.876285 44 H 3.379932 5.139742 5.008943 9.885374 6.130803 45 H 2.556607 3.927222 3.540233 8.132846 4.485813 46 H 2.766990 4.796156 4.187601 8.573791 5.083954 47 H 2.690425 4.482097 4.395356 9.435849 5.582044 48 H 3.436361 5.706850 5.403198 10.241524 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031162 7.922442 6.712284 27 C 8.698170 9.605367 9.359123 8.136812 7.052805 28 C 10.081420 10.988588 10.717537 9.473043 8.413665 29 C 10.846767 11.853614 11.708624 10.518435 9.377624 30 C 10.332337 11.439339 11.457361 10.361726 9.131680 31 C 8.978983 10.109988 10.189820 9.146864 7.884983 32 H 7.949171 8.401121 8.133633 7.370179 6.859650 33 H 9.105762 10.072919 10.137733 9.239331 8.180750 34 H 5.103196 5.998818 5.846317 4.729863 3.535681 35 H 6.804422 8.074367 8.403194 7.546274 6.171285 36 H 2.932186 4.252796 5.275711 5.288999 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247648 9.040215 8.662877 7.388799 6.406117 42 H 11.923833 12.919576 12.745511 11.534615 10.415799 43 H 11.065134 12.224334 12.325103 11.275018 10.012256 44 H 7.095306 8.254038 8.567342 7.791138 6.554768 45 H 5.426174 6.526811 6.825733 6.107316 4.917474 46 H 6.440707 7.428294 7.307534 6.150623 4.920051 47 H 6.779488 7.936277 8.091793 7.127103 5.814748 48 H 7.831959 8.934996 8.935013 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627702 5.616339 6.436207 7.197903 7.207497 33 H 3.174464 3.708075 4.121956 4.109838 3.623776 34 H 3.195853 3.611656 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002116 5.059885 4.106799 36 H 7.302185 8.312451 9.600738 10.033386 9.220698 37 H 8.340736 9.143903 10.514525 11.166450 10.527529 38 H 10.055706 10.629361 12.014949 12.850710 12.390325 39 H 8.144592 8.173931 9.455444 10.593014 10.578306 40 H 5.893388 6.117251 7.455110 8.467749 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745719 3.997019 4.937793 4.995689 4.060032 45 H 3.463040 4.490924 5.717380 6.142555 5.438059 46 H 3.324184 3.653417 4.731941 5.436454 5.219781 47 H 4.007326 4.726411 5.637021 5.956949 5.402400 48 H 2.666400 3.192197 3.926334 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471680 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040852 4.990946 0.000000 35 H 2.835396 7.123700 4.775463 3.474625 0.000000 36 H 7.860976 8.761006 8.544535 5.215983 5.207847 37 H 9.150450 8.404552 9.278500 5.631546 6.818165 38 H 11.044739 9.156208 10.911010 7.022304 8.942666 39 H 9.441108 7.424117 9.518153 5.019124 8.084069 40 H 7.126774 6.495272 7.597679 2.752099 5.630491 41 H 3.369654 5.280628 4.270398 3.172606 4.523829 42 H 3.390749 7.979105 4.876921 6.933498 6.066671 43 H 2.136507 7.995594 4.120280 6.556898 4.579148 44 H 2.813143 5.156259 2.673830 3.644906 2.556497 45 H 4.109433 4.603036 3.785247 2.558528 3.022948 46 H 4.246892 7.426851 6.270544 2.645873 3.063030 47 H 4.426080 8.601689 6.839896 3.874086 2.512167 48 H 3.062227 7.887439 5.749499 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207850 8.804098 10.085934 7.324311 5.425802 42 H 11.096136 12.249498 13.922055 11.567581 9.485582 43 H 9.734724 11.177370 13.144233 11.543610 9.235710 44 H 6.030644 7.107274 9.061325 8.306253 6.113469 45 H 4.832600 5.528771 7.345098 6.678523 4.606656 46 H 5.807074 6.876319 8.453213 6.377322 4.041515 47 H 5.372204 6.965009 8.864985 7.545782 5.158444 48 H 6.702995 8.111936 9.924031 8.087221 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482282 5.996108 4.538611 0.000000 45 H 4.566530 7.201920 6.089773 1.771802 0.000000 46 H 3.494511 6.390566 6.054325 4.766696 4.410516 47 H 4.896101 6.869985 5.981359 4.904996 4.824702 48 H 3.557331 5.128206 4.538723 4.413890 4.739010 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670941612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000024 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3110 758. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000051 0.000000744 0.000000294 2 9 0.000000227 0.000001134 0.000000638 3 9 -0.000000469 0.000000352 -0.000000112 4 8 -0.000000136 0.000000055 -0.000000331 5 7 0.000000791 0.000000018 0.000000193 6 7 0.000000861 -0.000000708 0.000000360 7 7 0.000000825 -0.000000541 0.000000280 8 7 -0.000000238 0.000000233 -0.000000056 9 7 -0.000000365 -0.000002083 -0.000001109 10 6 0.000000907 -0.000000860 0.000000230 11 6 0.000000935 0.000000005 0.000000501 12 6 0.000000494 0.000000071 0.000000365 13 6 0.000000053 0.000000403 0.000000163 14 6 -0.000000205 0.000000631 0.000000210 15 6 -0.000000640 0.000000772 -0.000000004 16 6 -0.000000118 0.000000323 0.000000023 17 6 0.000000016 0.000000374 0.000000058 18 6 -0.000000163 -0.000000256 -0.000000037 19 6 -0.000000593 -0.000001595 -0.000001173 20 6 -0.000000188 -0.000000454 -0.000000307 21 6 -0.000000026 -0.000000655 -0.000000314 22 6 0.000000120 -0.000001107 -0.000000590 23 6 -0.000000284 -0.000001318 -0.000000666 24 6 -0.000000521 -0.000001160 -0.000000640 25 6 -0.000000307 -0.000000778 -0.000000516 26 6 0.000000060 0.000000486 0.000000299 27 6 -0.000000225 0.000000350 0.000000019 28 6 -0.000000284 0.000000531 0.000000101 29 6 -0.000000120 0.000000905 0.000000354 30 6 0.000000104 0.000001090 0.000000489 31 6 0.000000175 0.000000937 0.000000431 32 1 0.000001053 -0.000001142 0.000000118 33 1 0.000000951 0.000000159 0.000000697 34 1 -0.000000230 -0.000000162 -0.000000062 35 1 -0.000000033 0.000000936 0.000000418 36 1 0.000000059 0.000000292 0.000000167 37 1 0.000000120 -0.000000415 -0.000000126 38 1 0.000000024 -0.000001144 -0.000000531 39 1 -0.000000662 -0.000001344 -0.000000954 40 1 -0.000000548 -0.000000634 -0.000000587 41 1 -0.000000315 0.000000036 -0.000000162 42 1 -0.000000156 0.000001035 0.000000384 43 1 0.000000197 0.000001387 0.000000734 44 1 0.000000673 0.000000444 0.000000582 45 1 0.000000542 0.000000079 0.000000387 46 1 -0.000000813 0.000000545 -0.000000246 47 1 -0.000000805 0.000001025 -0.000000020 48 1 -0.000000694 0.000001002 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000061 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= -4.18D-11 DEPred=-1.18D-11 R= 3.54D+00 Trust test= 3.54D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00189 0.00271 0.00302 0.00401 0.00477 Eigenvalues --- 0.00803 0.00947 0.01225 0.01388 0.01623 Eigenvalues --- 0.01795 0.01911 0.02044 0.02068 0.02078 Eigenvalues --- 0.02128 0.02140 0.02172 0.02179 0.02183 Eigenvalues --- 0.02187 0.02202 0.02209 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02399 Eigenvalues --- 0.02485 0.02499 0.03111 0.04613 0.04621 Eigenvalues --- 0.04920 0.05091 0.05408 0.05539 0.05582 Eigenvalues --- 0.05725 0.05999 0.06545 0.06676 0.07041 Eigenvalues --- 0.07445 0.08515 0.08555 0.09809 0.12594 Eigenvalues --- 0.14898 0.15531 0.15805 0.15885 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16013 Eigenvalues --- 0.16022 0.16083 0.16146 0.16869 0.18450 Eigenvalues --- 0.18828 0.19340 0.20654 0.22025 0.22123 Eigenvalues --- 0.22539 0.22908 0.23172 0.23345 0.23855 Eigenvalues --- 0.24099 0.24598 0.24725 0.24887 0.24970 Eigenvalues --- 0.25070 0.25164 0.25799 0.25942 0.26963 Eigenvalues --- 0.27481 0.29051 0.29426 0.29526 0.31013 Eigenvalues --- 0.32240 0.33525 0.34437 0.34490 0.34537 Eigenvalues --- 0.34637 0.34722 0.34816 0.35087 0.35329 Eigenvalues --- 0.35414 0.35462 0.35477 0.35495 0.35516 Eigenvalues --- 0.35689 0.35890 0.35972 0.36399 0.36769 Eigenvalues --- 0.39733 0.40189 0.40833 0.41762 0.42331 Eigenvalues --- 0.42873 0.44107 0.45365 0.45783 0.46593 Eigenvalues --- 0.46765 0.46816 0.47424 0.47556 0.47764 Eigenvalues --- 0.48001 0.48213 0.49193 0.51355 0.51972 Eigenvalues --- 0.52301 0.53654 0.54454 0.56099 0.59248 Eigenvalues --- 0.62812 0.67595 1.25831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.42711000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88906868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14391 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 -0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 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D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 -0.00000 -0.00000 -3.11437 D13 0.03878 0.00000 0.00000 -0.00001 -0.00001 0.03878 D14 -1.55477 0.00000 0.00000 0.00002 0.00002 -1.55476 D15 2.58224 0.00000 0.00000 0.00002 0.00002 2.58225 D16 0.54376 0.00000 0.00000 0.00002 0.00002 0.54378 D17 1.55440 0.00000 0.00000 0.00002 0.00002 1.55442 D18 -0.59178 0.00000 0.00000 0.00002 0.00002 -0.59175 D19 -2.63025 0.00000 0.00000 0.00002 0.00002 -2.63023 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92937 0.00000 0.00000 0.00001 0.00001 0.92938 D31 3.04389 0.00000 0.00000 0.00001 0.00001 3.04390 D32 -1.12514 0.00000 0.00000 0.00001 0.00001 -1.12513 D33 3.05776 -0.00000 0.00000 0.00001 0.00001 3.05777 D34 -1.11091 -0.00000 0.00000 0.00001 0.00001 -1.11090 D35 1.00325 0.00000 0.00000 0.00001 0.00001 1.00326 D36 -1.13861 -0.00000 0.00000 0.00001 0.00001 -1.13860 D37 0.97591 -0.00000 0.00000 0.00001 0.00001 0.97592 D38 3.09006 0.00000 0.00000 0.00001 0.00001 3.09007 D39 -1.05801 0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D42 3.11581 0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02639 0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 -0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08106 -0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D49 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D50 2.07151 -0.00000 0.00000 -0.00000 -0.00000 2.07151 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05709 D52 -2.10966 -0.00000 0.00000 -0.00000 -0.00000 -2.10966 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00836 -0.00000 0.00000 0.00000 0.00000 1.00836 D55 3.10324 -0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08733 -0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98893 0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36270 -0.00000 0.00000 -0.00002 -0.00002 2.36269 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76928 -0.00000 0.00000 -0.00002 -0.00002 -1.76929 D66 1.34383 0.00000 0.00000 -0.00001 -0.00001 1.34382 D67 0.30239 -0.00000 0.00000 -0.00002 -0.00002 0.30238 D68 -2.86769 0.00000 0.00000 -0.00001 -0.00001 -2.86770 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02273 D73 2.86930 -0.00000 0.00000 -0.00004 -0.00004 2.86926 D74 -0.27338 -0.00000 0.00000 -0.00004 -0.00004 -0.27342 D75 -0.28804 -0.00000 0.00000 -0.00004 -0.00004 -0.28808 D76 2.85246 -0.00000 0.00000 -0.00004 -0.00004 2.85242 D77 3.13056 0.00000 0.00000 -0.00000 -0.00000 3.13056 D78 -0.02961 -0.00000 0.00000 -0.00000 -0.00000 -0.02961 D79 -0.00996 0.00000 0.00000 -0.00000 -0.00000 -0.00996 D80 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D81 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D82 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D83 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13967 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.355153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965472 7.979454 6.699205 2 9 0 -1.993400 10.817127 2.790040 3 9 0 2.391269 9.345377 -0.041537 4 8 0 1.083789 8.428269 4.480476 5 7 0 1.110908 11.214489 5.090746 6 7 0 2.125433 10.941173 5.939212 7 7 0 2.681400 12.650992 4.565657 8 7 0 -0.489312 7.380096 6.492295 9 7 0 3.766257 4.199812 11.972365 10 6 0 3.039721 11.827391 5.584456 11 6 0 1.459903 12.231532 4.281603 12 6 0 -0.109712 10.439029 5.114136 13 6 0 -0.053201 9.196318 4.182530 14 6 0 -1.352514 8.344478 4.379646 15 6 0 -1.369691 7.119346 3.455899 16 6 0 -1.475286 7.895652 5.810214 17 6 0 -2.183638 7.277669 8.054279 18 6 0 -0.864018 7.030415 7.772157 19 6 0 2.981157 4.681868 11.262226 20 6 0 0.123651 6.433699 8.681931 21 6 0 -0.110545 6.362981 10.063672 22 6 0 0.820056 5.787133 10.912871 23 6 0 2.016334 5.273730 10.389947 24 6 0 2.265901 5.345664 9.012303 25 6 0 1.325483 5.920921 8.171951 26 6 0 0.071784 9.645977 2.730698 27 6 0 1.188319 9.284866 1.974580 28 6 0 1.302966 9.709546 0.659568 29 6 0 0.339085 10.493229 0.044147 30 6 0 -0.779459 10.860588 0.785692 31 6 0 -0.891983 10.436119 2.099959 32 1 0 3.997217 11.884366 6.085010 33 1 0 0.802035 12.632010 3.522981 34 1 0 0.898583 7.980666 5.330047 35 1 0 -2.210881 8.979382 4.143950 36 1 0 -2.733832 7.070028 8.960854 37 1 0 -1.020618 6.776421 10.485671 38 1 0 0.630893 5.739904 11.979845 39 1 0 3.190845 4.948608 8.607866 40 1 0 1.513972 5.969744 7.105387 41 1 0 1.960978 8.672125 2.421678 42 1 0 0.462195 10.806233 -0.986526 43 1 0 -1.566006 11.471822 0.357067 44 1 0 -0.941698 11.087871 4.836118 45 1 0 -0.251794 10.115158 6.146516 46 1 0 -0.489964 6.497020 3.635542 47 1 0 -2.265046 6.519386 3.637527 48 1 0 -1.371425 7.427328 2.407499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927361 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639041 4.246564 4.795747 0.000000 5 N 5.446969 3.884311 5.610100 2.852400 0.000000 6 N 5.938576 5.186275 6.195691 3.086684 1.350502 7 N 7.632985 5.326315 5.677808 4.515640 2.192191 8 N 2.556054 5.270878 7.406148 2.760567 4.384931 9 N 9.349229 12.699512 13.141586 9.011320 10.179060 10 C 7.218838 5.844801 6.183257 4.074121 2.083198 11 C 6.596128 4.018781 5.280802 3.826985 1.345691 12 C 4.088682 3.015404 5.833691 2.422628 1.446306 13 C 4.036797 2.886247 4.882663 1.404072 2.500604 14 C 2.848724 3.008584 5.879164 2.439828 3.848516 15 C 3.715553 3.808669 5.597508 2.963546 5.059278 16 C 1.737234 4.233781 7.162049 2.932703 4.268573 17 C 1.714641 6.346351 9.526145 4.977151 5.927489 18 C 2.543228 6.358945 8.775520 4.072237 5.347596 19 C 8.188871 11.582985 12.242195 7.976694 9.179331 20 C 3.982868 7.642691 9.472003 4.748936 6.060300 21 C 4.699280 8.734431 10.829081 6.071567 7.054011 22 C 6.073835 9.959757 11.624494 6.958510 7.964793 23 C 6.764681 10.225742 11.204229 6.763328 8.012112 24 C 6.297184 9.316389 9.898759 5.606897 7.152323 25 C 4.981850 7.997048 8.962376 4.469026 6.128763 26 C 5.267947 2.374890 3.627073 2.359807 3.018250 27 C 6.424964 3.624381 2.348506 2.650321 3.666050 28 C 7.595393 4.078195 1.344831 4.035970 4.683703 29 C 7.844039 3.617364 2.352948 4.949713 5.155976 30 C 6.931755 2.343705 3.610220 4.799927 4.715106 31 C 5.611383 1.354436 4.068841 3.688089 3.682694 32 H 8.006536 6.919778 6.823496 4.796582 3.125392 33 H 6.777078 3.412545 5.102294 4.320604 2.136037 34 H 4.099453 4.781287 5.739727 0.977968 3.249609 35 H 2.845802 2.292963 6.231536 3.357354 4.114172 36 H 2.448626 7.257267 10.605985 6.040930 6.851009 37 H 4.423468 8.746219 11.360573 6.574153 7.303771 38 H 6.770124 10.822089 12.673278 7.979533 8.812558 39 H 7.122447 9.755153 9.735660 5.795091 7.480477 40 H 4.926392 7.377059 7.952551 3.622093 5.632814 41 H 6.561016 4.513738 2.589565 2.251128 3.782877 42 H 8.877502 4.504722 2.597775 5.994098 6.125417 43 H 7.374134 2.555514 4.510064 5.769500 5.444245 44 H 4.150785 2.316423 6.159259 3.361929 2.072211 45 H 3.497248 3.846022 6.772765 2.721225 2.044539 46 H 4.208537 4.651722 5.471339 2.630653 5.189887 47 H 3.463562 4.388918 6.572900 3.945770 5.962626 48 H 4.611352 3.467553 4.882065 3.365589 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452422 6.445750 0.000000 9 N 9.194412 11.289761 7.632512 0.000000 10 C 1.321800 1.358184 5.749493 9.975630 0.000000 11 C 2.203547 1.322380 5.676533 11.356743 2.087242 12 C 2.434907 3.603320 3.376461 10.049193 3.473856 13 C 3.298014 4.422624 2.970500 10.011737 4.295824 14 C 4.612070 5.903654 2.477587 10.051341 5.733583 15 C 5.743613 6.945646 3.172186 10.364934 6.792595 16 C 4.717734 6.437408 1.305059 8.894106 5.991228 17 C 6.038450 8.044358 2.306736 7.760532 7.354147 18 C 5.252670 7.378518 1.378669 6.862471 6.560197 19 C 8.261092 10.413492 6.486665 1.163211 9.126828 20 C 5.643311 7.882926 2.462904 5.393124 6.869477 21 C 6.555197 8.806941 3.732656 4.832391 7.736105 22 C 7.280483 9.532276 4.877854 3.510302 8.354857 23 C 7.207001 9.422774 5.089865 2.592215 8.190881 24 C 6.385401 8.562308 4.252123 3.510843 7.373039 25 C 5.552295 7.754852 2.871222 4.833502 6.672340 26 C 4.023626 4.382611 4.427037 11.345407 4.659522 27 C 4.397708 4.502640 5.181924 11.509094 4.787830 28 C 5.483429 5.080326 6.531409 12.822027 5.635255 29 C 6.176041 5.530500 7.208082 13.915279 6.306222 30 C 5.916389 5.428741 6.690540 13.790255 6.208782 31 C 4.909148 4.873848 5.366007 12.571998 5.434671 32 H 2.101058 2.151169 6.370500 9.683319 1.081943 33 H 3.232411 2.149312 6.169846 12.299621 3.147114 34 H 3.262031 5.057141 1.907290 8.163260 4.409816 35 H 5.086767 6.131310 3.322083 10.947810 6.144511 36 H 6.908585 8.932505 3.350790 7.717415 8.207708 37 H 6.921928 9.124806 4.073544 5.635898 8.125303 38 H 8.110247 10.341078 5.835948 3.493200 9.152101 39 H 6.645875 8.713536 4.891966 3.494517 7.515417 40 H 5.142855 7.242389 2.525494 5.647382 6.241247 41 H 4.189113 4.576794 4.923736 10.699357 4.595928 42 H 7.123933 6.257375 8.281096 14.916250 7.131915 43 H 6.713319 6.094516 7.452685 14.704772 6.976012 44 H 3.262764 3.955165 4.085973 10.978899 4.118081 45 H 2.525171 4.187267 2.767045 9.223696 3.752562 46 H 5.647804 6.985273 2.990128 9.638216 6.683546 47 H 6.642760 7.932550 3.470411 10.546401 7.752806 48 H 6.086716 6.954832 4.179224 11.326928 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392907 1.554160 0.000000 14 C 4.798801 2.543851 1.566110 0.000000 15 C 5.901087 3.918876 2.564167 1.534455 0.000000 16 C 5.454524 2.969525 2.522580 1.504341 2.481250 17 C 7.214516 4.789552 4.817720 3.915582 4.672546 18 C 6.681032 4.387790 4.270127 3.670766 4.346688 19 C 10.394264 8.972033 8.928027 8.919939 9.263364 20 C 7.400224 5.369011 5.282797 4.933537 5.478284 21 C 8.386806 6.411869 6.528316 6.146297 6.769062 22 C 9.268948 7.491991 7.594907 7.344596 7.885190 23 C 9.275370 7.683395 7.629004 7.543364 7.934261 24 C 8.393112 6.839708 6.597914 6.599039 6.872925 25 C 7.414626 5.641216 5.342703 5.237067 5.562494 26 C 3.319228 2.518462 1.525002 2.538022 2.997937 27 C 3.752192 3.588006 2.534612 3.622776 3.664314 28 C 4.416354 4.729798 3.809706 4.770112 4.655287 29 C 4.715290 5.090103 4.354547 5.125933 5.093432 30 C 4.372142 4.400194 3.851721 4.424445 4.634142 31 C 3.676200 3.114036 2.564715 3.127942 3.614935 32 H 3.132214 4.460769 5.220241 6.637673 7.643385 33 H 1.081055 2.858710 3.601446 4.874309 5.925399 34 H 4.414088 2.665862 1.923668 2.470437 3.065839 35 H 4.906126 2.736191 2.168901 1.093366 2.154239 36 H 8.131661 5.747470 5.877012 4.951740 5.671670 37 H 8.625640 6.564894 6.820658 6.312883 7.046783 38 H 10.104029 8.352737 8.556453 8.275308 8.863569 39 H 8.646022 7.296886 6.939054 7.074736 7.214802 40 H 6.869255 5.155186 4.627084 4.613650 4.791228 41 H 4.047194 3.828713 2.726224 3.862670 3.817603 42 H 5.547980 6.138404 5.438438 6.176505 6.056738 43 H 5.013509 5.081059 4.701135 5.099706 5.346526 44 H 2.717192 1.091096 2.189653 2.811289 4.223432 45 H 3.299522 1.091279 2.177372 2.732896 4.178995 46 H 6.091305 4.227324 2.788578 2.170434 1.092466 47 H 6.849722 4.710567 3.515004 2.171271 1.092979 48 H 5.882945 4.241243 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610916 5.699264 0.000000 20 C 3.597314 2.535708 1.469438 4.229914 0.000000 21 C 4.722659 3.028536 2.502845 3.717699 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206811 4.270269 1.429004 2.800910 24 C 5.545475 4.944578 3.764669 2.452421 2.425324 25 C 4.161932 3.764113 2.486911 3.718374 1.402648 26 C 3.865292 6.247907 5.756144 10.290470 6.763031 27 C 4.872042 7.236137 6.550308 10.519611 7.365543 28 C 6.126830 8.529490 7.903321 11.853701 8.745300 29 C 6.579276 8.992563 8.553401 12.907275 9.546596 30 C 5.875444 8.224439 7.967940 12.730930 9.097447 31 C 4.534336 6.862806 6.616149 11.491725 7.770021 32 H 6.777436 7.956297 7.073819 8.928153 7.173443 33 H 5.731554 7.623378 7.225586 11.307043 8.092838 34 H 2.423436 4.173216 3.158107 7.099994 3.772101 35 H 2.119435 4.264650 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607625 2.940735 37 H 4.829006 2.741447 2.729871 4.583054 2.163397 38 H 6.866410 5.069159 4.648098 2.675473 3.408061 39 H 6.187464 5.883541 4.634031 2.675957 3.408616 40 H 3.784477 4.035268 2.687832 4.592446 2.152612 41 H 4.888046 7.130817 6.269245 9.752855 6.897614 42 H 7.643363 10.059193 9.629651 13.924257 10.616625 43 H 6.521812 8.787461 8.671934 13.627276 9.876284 44 H 3.379917 5.139710 5.008923 9.885369 6.130788 45 H 2.556606 3.927203 3.540221 8.132840 4.485802 46 H 2.766990 4.796164 4.187602 8.573783 5.083953 47 H 2.690427 4.482111 4.395360 9.435843 5.582045 48 H 3.436362 5.706857 5.403198 10.241518 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401913 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036405 9.077364 9.031163 7.922461 6.712305 27 C 8.698153 9.605352 9.359125 8.136832 7.052825 28 C 10.081403 10.988574 10.717539 9.473062 8.413685 29 C 10.846750 11.853600 11.708625 10.518453 9.377642 30 C 10.332320 11.439325 11.457363 10.361744 9.131698 31 C 8.978965 10.109973 10.189822 9.146882 7.885002 32 H 7.949160 8.401122 8.133688 7.370286 6.859749 33 H 9.105721 10.072891 10.137752 9.239393 8.180809 34 H 5.103180 5.998806 5.846320 4.729884 3.535705 35 H 6.804415 8.074361 8.403194 7.546279 6.171292 36 H 2.932193 4.252800 5.275706 5.288989 4.291952 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247631 9.040201 8.662878 7.388819 6.406139 42 H 11.923817 12.919562 12.745512 11.534633 10.415817 43 H 11.065117 12.224319 12.325104 11.275036 10.012274 44 H 7.095260 8.254001 8.567334 7.791158 6.554790 45 H 5.426130 6.526775 6.825726 6.107339 4.917501 46 H 6.440713 7.428298 7.307528 6.150607 4.920035 47 H 6.779504 7.936288 8.091789 7.127083 5.814728 48 H 7.831962 8.934997 8.935008 7.822205 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627683 5.616310 6.436168 7.197862 7.207464 33 H 3.174488 3.708117 4.121997 4.109865 3.623784 34 H 3.195852 3.611654 4.996592 5.879349 5.635685 35 H 2.766259 4.044014 5.002117 5.059886 4.106800 36 H 7.302180 8.312448 9.600736 10.033383 9.220693 37 H 8.340701 9.143870 10.514493 11.166417 10.527496 38 H 10.055681 10.629336 12.014924 12.850686 12.390301 39 H 8.144625 8.173966 9.455478 10.593047 10.578338 40 H 5.893428 6.117292 7.455148 8.467785 8.313768 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745724 3.997024 4.937800 4.995698 4.060041 45 H 3.463040 4.490920 5.717378 6.142556 5.438064 46 H 3.324189 3.653425 4.731949 5.436463 5.219787 47 H 4.007330 4.726416 5.637027 5.956955 5.402404 48 H 2.666404 3.192202 3.926340 4.232141 3.842910 31 32 33 34 35 31 C 0.000000 32 H 6.471656 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040870 4.990972 0.000000 35 H 2.835396 7.123701 4.775454 3.474625 0.000000 36 H 7.860970 8.761013 8.544499 5.215980 5.207847 37 H 9.150415 8.404498 9.278418 5.631518 6.818151 38 H 11.044715 9.156180 10.910956 7.022284 8.942658 39 H 9.441140 7.424269 9.518253 5.019157 8.084078 40 H 7.126811 6.495416 7.597781 2.752153 5.630502 41 H 3.369654 5.280602 4.270446 3.172603 4.523830 42 H 3.390749 7.979059 4.876947 6.933496 6.066672 43 H 2.136507 7.995560 4.120275 6.556897 4.579149 44 H 2.813151 5.156260 2.673817 3.644904 2.556492 45 H 4.109438 4.603041 3.785240 2.558524 3.022958 46 H 4.246897 7.426856 6.270569 2.645868 3.063030 47 H 4.426084 8.601693 6.839904 3.874082 2.512166 48 H 3.062232 7.887432 5.749516 3.741711 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312223 0.000000 38 H 4.712209 2.456504 0.000000 39 H 6.302922 4.960189 4.306942 0.000000 40 H 4.764160 4.301301 4.959132 2.472259 0.000000 41 H 8.207848 8.804066 10.085911 7.324348 5.425846 42 H 11.096134 12.249467 13.922030 11.567613 9.485617 43 H 9.734719 11.177337 13.144208 11.543641 9.235743 44 H 6.030610 7.107199 9.061271 8.306296 6.113520 45 H 4.832579 5.528699 7.345046 6.678566 4.606715 46 H 5.807084 6.876331 8.453220 6.377299 4.041485 47 H 5.372222 6.965037 8.865005 7.545751 5.158405 48 H 6.703004 8.111942 9.924035 8.087207 5.702650 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482286 5.996118 4.538621 0.000000 45 H 4.566523 7.201921 6.089780 1.771802 0.000000 46 H 3.494519 6.390574 6.054331 4.766694 4.410515 47 H 4.896106 6.869991 5.981363 4.904991 4.824706 48 H 3.557334 5.128213 4.538729 4.413891 4.739013 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668500669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000031 0.000009 -0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3632 147. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3144 1530. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000655 0.000000454 2 9 0.000000446 0.000001044 0.000000670 3 9 -0.000000383 0.000000315 -0.000000173 4 8 -0.000000068 -0.000000170 -0.000000123 5 7 0.000000606 -0.000000295 0.000000524 6 7 0.000000648 -0.000000439 0.000000087 7 7 0.000001375 -0.000000490 0.000000422 8 7 -0.000000174 -0.000000064 -0.000000234 9 7 -0.000000478 -0.000002039 -0.000001208 10 6 0.000000889 -0.000000768 0.000000182 11 6 0.000000771 -0.000000300 0.000000562 12 6 0.000000635 0.000000208 0.000000290 13 6 0.000000023 0.000000465 0.000000145 14 6 -0.000000194 0.000000480 0.000000143 15 6 -0.000000658 0.000000925 0.000000000 16 6 -0.000000124 0.000000580 0.000000248 17 6 -0.000000120 0.000000296 0.000000020 18 6 -0.000000112 0.000000078 0.000000011 19 6 -0.000000181 -0.000001775 -0.000000820 20 6 -0.000000184 -0.000000477 -0.000000415 21 6 -0.000000074 -0.000000622 -0.000000311 22 6 -0.000000189 -0.000001042 -0.000000507 23 6 -0.000000307 -0.000001323 -0.000000738 24 6 -0.000000452 -0.000001092 -0.000000850 25 6 -0.000000453 -0.000000695 -0.000000602 26 6 -0.000000054 0.000000537 0.000000157 27 6 -0.000000173 0.000000305 0.000000026 28 6 -0.000000364 0.000000563 0.000000115 29 6 -0.000000045 0.000000893 0.000000267 30 6 0.000000060 0.000001086 0.000000614 31 6 -0.000000043 0.000000950 0.000000506 32 1 0.000001016 -0.000001129 0.000000097 33 1 0.000000889 0.000000269 0.000000556 34 1 -0.000000158 -0.000000190 -0.000000040 35 1 -0.000000033 0.000000988 0.000000365 36 1 -0.000000008 0.000000249 0.000000121 37 1 0.000000130 -0.000000505 -0.000000113 38 1 0.000000003 -0.000001197 -0.000000485 39 1 -0.000000588 -0.000001318 -0.000000960 40 1 -0.000000487 -0.000000591 -0.000000566 41 1 -0.000000376 0.000000066 -0.000000180 42 1 -0.000000159 0.000001045 0.000000356 43 1 0.000000191 0.000001397 0.000000719 44 1 0.000000629 0.000000497 0.000000594 45 1 0.000000518 0.000000059 0.000000312 46 1 -0.000000777 0.000000546 -0.000000226 47 1 -0.000000783 0.000001038 -0.000000018 48 1 -0.000000684 0.000000987 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000063 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= 3.91D-11 DEPred=-2.36D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00191 0.00257 0.00307 0.00400 0.00516 Eigenvalues --- 0.00796 0.00940 0.01189 0.01409 0.01621 Eigenvalues --- 0.01796 0.01909 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02172 0.02177 0.02183 Eigenvalues --- 0.02188 0.02202 0.02208 0.02219 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02397 Eigenvalues --- 0.02485 0.02500 0.03099 0.04604 0.04622 Eigenvalues --- 0.04868 0.05083 0.05419 0.05538 0.05580 Eigenvalues --- 0.05750 0.05980 0.06542 0.06679 0.07048 Eigenvalues --- 0.07445 0.08533 0.08558 0.09789 0.12600 Eigenvalues --- 0.14921 0.15525 0.15793 0.15868 0.15953 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16022 0.16082 0.16153 0.16883 0.18335 Eigenvalues --- 0.18807 0.19338 0.20582 0.22011 0.22074 Eigenvalues --- 0.22454 0.22909 0.23171 0.23358 0.23866 Eigenvalues --- 0.24109 0.24565 0.24726 0.24883 0.24970 Eigenvalues --- 0.25069 0.25171 0.25802 0.25943 0.26897 Eigenvalues --- 0.27474 0.29123 0.29431 0.29494 0.31041 Eigenvalues --- 0.32233 0.33535 0.34417 0.34488 0.34534 Eigenvalues --- 0.34607 0.34723 0.34814 0.35122 0.35328 Eigenvalues --- 0.35414 0.35462 0.35474 0.35493 0.35521 Eigenvalues --- 0.35687 0.35908 0.35972 0.36384 0.36762 Eigenvalues --- 0.39728 0.40180 0.40876 0.41769 0.42321 Eigenvalues --- 0.42861 0.44044 0.45369 0.45669 0.46590 Eigenvalues --- 0.46744 0.46817 0.47405 0.47565 0.47755 Eigenvalues --- 0.47996 0.48248 0.49157 0.51244 0.51941 Eigenvalues --- 0.52269 0.53644 0.54416 0.56107 0.59238 Eigenvalues --- 0.62880 0.67538 1.25810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.07747382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91213682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 -0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88900 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 -0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11675 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.679298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391249 9.345356 -0.041549 4 8 0 1.083784 8.428272 4.480476 5 7 0 1.110922 11.214482 5.090748 6 7 0 2.125427 10.941168 5.939237 7 7 0 2.681446 12.650948 4.565656 8 7 0 -0.489314 7.380109 6.492299 9 7 0 3.766272 4.199838 11.972365 10 6 0 3.039735 11.827362 5.584479 11 6 0 1.459947 12.231501 4.281589 12 6 0 -0.109709 10.439038 5.114131 13 6 0 -0.053205 9.196324 4.182530 14 6 0 -1.352520 8.344489 4.379650 15 6 0 -1.369705 7.119358 3.455903 16 6 0 -1.475290 7.895662 5.810218 17 6 0 -2.183646 7.277657 8.054277 18 6 0 -0.864022 7.030416 7.772158 19 6 0 2.981168 4.681890 11.262225 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110573 6.362926 10.063665 22 6 0 0.820031 5.787083 10.912863 23 6 0 2.016341 5.273745 10.389947 24 6 0 2.265934 5.345738 9.012311 25 6 0 1.325512 5.920988 8.171959 26 6 0 0.071778 9.645977 2.730695 27 6 0 1.188307 9.284858 1.974574 28 6 0 1.302950 9.709534 0.659559 29 6 0 0.339071 10.493220 0.044141 30 6 0 -0.779468 10.860587 0.785690 31 6 0 -0.891989 10.436122 2.099959 32 1 0 3.997224 11.884332 6.085049 33 1 0 0.802100 12.631974 3.522946 34 1 0 0.898578 7.980673 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733842 7.070008 8.960847 37 1 0 -1.020671 6.776313 10.485660 38 1 0 0.630847 5.739807 11.979831 39 1 0 3.190903 4.948732 8.607879 40 1 0 1.514023 5.969855 7.105401 41 1 0 1.960965 8.672113 2.421670 42 1 0 0.462178 10.806221 -0.986534 43 1 0 -1.566013 11.471824 0.357066 44 1 0 -0.941686 11.087890 4.836107 45 1 0 -0.251802 10.115172 6.146511 46 1 0 -0.489979 6.497029 3.635542 47 1 0 -2.265061 6.519400 3.637535 48 1 0 -1.371442 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246563 4.795750 0.000000 5 N 5.446985 3.884320 5.610110 2.852391 0.000000 6 N 5.938575 5.186284 6.195730 3.086689 1.350502 7 N 7.633003 5.326336 5.677806 4.515614 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141582 9.011315 10.179036 10 C 7.218842 5.844816 6.183290 4.074111 2.083198 11 C 6.596154 4.018799 5.280783 3.826958 1.345691 12 C 4.088701 3.015400 5.833692 2.422628 1.446305 13 C 4.036804 2.886245 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715542 3.808666 5.597500 2.963547 5.059276 16 C 1.737233 4.233782 7.162047 2.932703 4.268571 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582981 12.242191 7.976689 9.179309 20 C 3.982868 7.642692 9.472002 4.748935 6.060293 21 C 4.699279 8.734450 10.829097 6.071585 7.054045 22 C 6.073834 9.959771 11.624508 6.958524 7.964817 23 C 6.764682 10.225740 11.204226 6.763324 8.012094 24 C 6.297186 9.316370 9.898738 5.606873 7.152263 25 C 4.981853 7.997029 8.962355 4.468999 6.128702 26 C 5.267953 2.374889 3.627073 2.359808 3.018257 27 C 6.424965 3.624380 2.348506 2.650322 3.666057 28 C 7.595394 4.078195 1.344831 4.035972 4.683714 29 C 7.844042 3.617364 2.352949 4.949715 5.155988 30 C 6.931759 2.343705 3.610221 4.799928 4.715118 31 C 5.611389 1.354436 4.068842 3.688089 3.682705 32 H 8.006533 6.919794 6.823544 4.796576 3.125392 33 H 6.777116 3.412566 5.102242 4.320569 2.136037 34 H 4.099455 4.781286 5.739729 0.977968 3.249596 35 H 2.845804 2.292962 6.231535 3.357354 4.114173 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746256 11.360604 6.574188 7.303843 38 H 6.770122 10.822114 12.673302 7.979557 8.812605 39 H 7.122450 9.755121 9.735623 5.795050 7.480384 40 H 4.926397 7.377023 7.952510 3.622037 5.632711 41 H 6.561017 4.513738 2.589565 2.251130 3.782881 42 H 8.877504 4.504722 2.597775 5.994100 6.125430 43 H 7.374140 2.555514 4.510065 5.769501 5.444258 44 H 4.150819 2.316416 6.159253 3.361929 2.072213 45 H 3.497262 3.846011 6.772771 2.721230 2.044538 46 H 4.208526 4.651718 5.471329 2.630654 5.189882 47 H 3.463544 4.388917 6.572892 3.945771 5.962624 48 H 4.611342 3.467549 4.882058 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445729 0.000000 9 N 9.194375 11.289705 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975574 0.000000 11 C 2.203547 1.322380 5.676519 11.356706 2.087242 12 C 2.434906 3.603320 3.376462 10.049190 3.473855 13 C 3.298021 4.422616 2.970499 10.011733 4.295824 14 C 4.612068 5.903649 2.477587 10.051342 5.733579 15 C 5.743616 6.945637 3.172189 10.364940 6.792592 16 C 4.717723 6.437402 1.305059 8.894107 5.991217 17 C 6.038445 8.044368 2.306736 7.760535 7.354144 18 C 5.252655 7.378508 1.378669 6.862472 6.560179 19 C 8.261057 10.413442 6.486665 1.163211 9.126775 20 C 5.643290 7.882904 2.462904 5.393126 6.869449 21 C 6.555219 8.806968 3.732661 4.832392 7.736124 22 C 7.280495 9.532290 4.877858 3.510302 8.354864 23 C 7.206969 9.422731 5.089866 2.592215 8.190834 24 C 6.385324 8.562212 4.252118 3.510843 7.372941 25 C 5.552217 7.754762 2.871216 4.833503 6.672247 26 C 4.023647 4.382613 4.427036 11.345403 4.659538 27 C 4.397739 4.502636 5.181923 11.509090 4.787852 28 C 5.483465 5.080330 6.531408 12.822023 5.635286 29 C 6.176073 5.530516 7.208081 13.915275 6.306256 30 C 5.916414 5.428762 6.690539 13.790251 6.208812 31 C 4.909168 4.873864 5.366006 12.571994 5.434693 32 H 2.101058 2.151169 6.370472 9.683247 1.081943 33 H 3.232411 2.149313 6.169838 12.299589 3.147114 34 H 3.262023 5.057112 1.907288 8.163255 4.409796 35 H 5.086765 6.131315 3.322083 10.947810 6.144512 36 H 6.908582 8.932522 3.350790 7.717421 8.207709 37 H 6.921988 9.124882 4.073554 5.635897 8.125367 38 H 8.110284 10.341123 5.835953 3.493201 9.152137 39 H 6.645763 8.713394 4.891959 3.494518 7.515275 40 H 5.142733 7.242250 2.525483 5.647382 6.241105 41 H 4.189145 4.576777 4.923735 10.699353 4.595944 42 H 7.123967 6.257394 8.281095 14.916246 7.131952 43 H 6.713342 6.094545 7.452685 14.704768 6.976043 44 H 3.262760 3.955171 4.085983 10.978903 4.118082 45 H 2.525163 4.187268 2.767047 9.223701 3.752559 46 H 5.647807 6.985254 2.990132 9.638224 6.683539 47 H 6.642759 7.932542 3.470414 10.546408 7.752801 48 H 6.086725 6.954826 4.179227 11.326935 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392896 1.554160 0.000000 14 C 4.798797 2.543851 1.566109 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969531 2.522582 1.504341 2.481249 17 C 7.214535 4.789572 4.817726 3.915582 4.672537 18 C 6.681032 4.387801 4.270130 3.670766 4.346687 19 C 10.394230 8.972031 8.928025 8.919939 9.263369 20 C 7.400213 5.369018 5.282799 4.933538 5.478284 21 C 8.386841 6.411909 6.528337 6.146303 6.769056 22 C 9.268971 7.492022 7.594923 7.344602 7.885186 23 C 9.275342 7.683396 7.629002 7.543365 7.934265 24 C 8.393037 6.839678 6.597894 6.599034 6.872937 25 C 7.414555 5.641183 5.342680 5.237061 5.562506 26 C 3.319220 2.518462 1.525002 2.538021 2.997933 27 C 3.752174 3.588008 2.534612 3.622774 3.664308 28 C 4.416341 4.729799 3.809706 4.770110 4.655280 29 C 4.715289 5.090102 4.354547 5.125931 5.093425 30 C 4.372150 4.400192 3.851721 4.424443 4.634136 31 C 3.676207 3.114034 2.564714 3.127941 3.614931 32 H 3.132215 4.460769 5.220244 6.637668 7.643384 33 H 1.081055 2.858712 3.601429 4.874306 5.925383 34 H 4.414061 2.665862 1.923668 2.470438 3.065844 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131687 5.747492 5.877019 4.951739 5.671659 37 H 8.625720 6.564963 6.820697 6.312896 7.046772 38 H 10.104080 8.352786 8.556480 8.275316 8.863561 39 H 8.645907 7.296833 6.939019 7.074727 7.214819 40 H 6.869137 5.155119 4.627038 4.613639 4.791250 41 H 4.047167 3.828715 2.726225 3.862668 3.817597 42 H 5.547980 6.138403 5.438438 6.176503 6.056732 43 H 5.013524 5.081057 4.701134 5.099705 5.346521 44 H 2.717200 1.091096 2.189654 2.811296 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178993 46 H 6.091285 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515003 2.171271 1.092979 48 H 5.882935 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161928 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365543 28 C 6.126829 8.529491 7.903322 11.853697 8.745299 29 C 6.579275 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097448 31 C 4.534336 6.862812 6.616152 11.491722 7.770022 32 H 6.777421 7.956285 7.073793 8.928085 7.173405 33 H 5.731559 7.623408 7.225594 11.307016 8.092835 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264652 4.333175 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607631 2.940738 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187459 5.883548 4.634032 2.675958 3.408616 40 H 3.784471 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130818 6.269245 9.752852 6.897613 42 H 7.643362 10.059195 9.629652 13.924254 10.616625 43 H 6.521812 8.787466 8.671937 13.627273 9.876285 44 H 3.379933 5.139743 5.008944 9.885374 6.130804 45 H 2.556607 3.927223 3.540234 8.132845 4.485814 46 H 2.766989 4.796155 4.187601 8.573790 5.083954 47 H 2.690425 4.482096 4.395356 9.435850 5.582044 48 H 3.436361 5.706849 5.403197 10.241524 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077380 9.031161 7.922441 6.712283 27 C 8.698171 9.605367 9.359122 8.136810 7.052803 28 C 10.081420 10.988588 10.717536 9.473041 8.413663 29 C 10.846768 11.853614 11.708623 10.518433 9.377622 30 C 10.332338 11.439340 11.457361 10.361724 9.131679 31 C 8.978984 10.109989 10.189820 9.146863 7.884982 32 H 7.949170 8.401119 8.133628 7.370173 6.859644 33 H 9.105764 10.072920 10.137732 9.239327 8.180746 34 H 5.103196 5.998818 5.846317 4.729862 3.535679 35 H 6.804422 8.074367 8.403194 7.546273 6.171285 36 H 2.932186 4.252796 5.275711 5.288999 4.291963 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247648 9.040215 8.662875 7.388797 6.406115 42 H 11.923834 12.919577 12.745510 11.534613 10.415797 43 H 11.065135 12.224334 12.325102 11.275017 10.012255 44 H 7.095308 8.254040 8.567342 7.791137 6.554767 45 H 5.426176 6.526813 6.825733 6.107315 4.917472 46 H 6.440706 7.428294 7.307534 6.150623 4.920051 47 H 6.779487 7.936276 8.091794 7.127104 5.814749 48 H 7.831959 8.934995 8.935013 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382709 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616341 6.436210 7.197906 7.207500 33 H 3.174462 3.708072 4.121952 4.109836 3.623775 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340737 9.143904 10.514526 11.166451 10.527531 38 H 10.055706 10.629361 12.014949 12.850711 12.390326 39 H 8.144589 8.173929 9.455441 10.593012 10.578304 40 H 5.893385 6.117248 7.455107 8.467747 8.313730 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997019 4.937793 4.995689 4.060032 45 H 3.463040 4.490924 5.717380 6.142555 5.438059 46 H 3.324183 3.653416 4.731940 5.436454 5.219780 47 H 4.007326 4.726410 5.637021 5.956949 5.402400 48 H 2.666400 3.192197 3.926333 4.232134 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471681 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040852 4.990944 0.000000 35 H 2.835396 7.123700 4.775464 3.474625 0.000000 36 H 7.860976 8.761004 8.544538 5.215983 5.207847 37 H 9.150451 8.404554 9.278505 5.631548 6.818165 38 H 11.044740 9.156208 10.911012 7.022305 8.942667 39 H 9.441106 7.424108 9.518147 5.019122 8.084068 40 H 7.126772 6.495263 7.597673 2.752097 5.630490 41 H 3.369654 5.280630 4.270394 3.172605 4.523829 42 H 3.390749 7.979108 4.876918 6.933497 6.066671 43 H 2.136507 7.995596 4.120280 6.556898 4.579149 44 H 2.813143 5.156259 2.673832 3.644907 2.556498 45 H 4.109433 4.603035 3.785247 2.558528 3.022948 46 H 4.246892 7.426851 6.270542 2.645873 3.063030 47 H 4.426080 8.601688 6.839896 3.874085 2.512167 48 H 3.062227 7.887440 5.749497 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312199 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764176 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804098 10.085934 7.324308 5.425798 42 H 11.096136 12.249500 13.922055 11.567578 9.485579 43 H 9.734725 11.177372 13.144234 11.543608 9.235708 44 H 6.030646 7.107278 9.061327 8.306251 6.113467 45 H 4.832601 5.528775 7.345100 6.678521 4.606653 46 H 5.807073 6.876318 8.453212 6.377322 4.041516 47 H 5.372204 6.965007 8.864984 7.545784 5.158446 48 H 6.702994 8.111935 9.924031 8.087221 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996108 4.538611 0.000000 45 H 4.566530 7.201920 6.089773 1.771802 0.000000 46 H 3.494510 6.390565 6.054325 4.766697 4.410516 47 H 4.896100 6.869985 5.981359 4.904997 4.824702 48 H 3.557330 5.128205 4.538723 4.413891 4.739010 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671643232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000033 -0.000010 0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000112 0.000000747 0.000000289 2 9 0.000000234 0.000001133 0.000000638 3 9 -0.000000467 0.000000357 -0.000000122 4 8 -0.000000157 0.000000047 -0.000000356 5 7 0.000000848 0.000000076 0.000000199 6 7 0.000000870 -0.000000684 0.000000334 7 7 0.000000781 -0.000000463 0.000000161 8 7 -0.000000349 0.000000234 -0.000000016 9 7 -0.000000431 -0.000002047 -0.000001167 10 6 0.000000856 -0.000000997 0.000000348 11 6 0.000000907 -0.000000047 0.000000534 12 6 0.000000534 0.000000013 0.000000374 13 6 0.000000110 0.000000464 0.000000155 14 6 -0.000000208 0.000000614 0.000000209 15 6 -0.000000627 0.000000759 -0.000000011 16 6 0.000000006 0.000000323 0.000000021 17 6 0.000000067 0.000000370 0.000000053 18 6 -0.000000127 -0.000000270 -0.000000038 19 6 -0.000000344 -0.000001745 -0.000000955 20 6 -0.000000201 -0.000000444 -0.000000279 21 6 -0.000000018 -0.000000655 -0.000000407 22 6 0.000000039 -0.000001063 -0.000000576 23 6 -0.000000417 -0.000001241 -0.000000745 24 6 -0.000000534 -0.000001139 -0.000000778 25 6 -0.000000344 -0.000000761 -0.000000484 26 6 0.000000065 0.000000475 0.000000290 27 6 -0.000000224 0.000000355 0.000000007 28 6 -0.000000289 0.000000511 0.000000138 29 6 -0.000000114 0.000000916 0.000000329 30 6 0.000000097 0.000001095 0.000000482 31 6 0.000000165 0.000000937 0.000000445 32 1 0.000001068 -0.000001119 0.000000114 33 1 0.000000973 0.000000160 0.000000704 34 1 -0.000000253 -0.000000157 -0.000000021 35 1 -0.000000033 0.000000953 0.000000413 36 1 0.000000067 0.000000281 0.000000175 37 1 0.000000121 -0.000000425 -0.000000122 38 1 0.000000039 -0.000001169 -0.000000507 39 1 -0.000000630 -0.000001348 -0.000000932 40 1 -0.000000542 -0.000000632 -0.000000575 41 1 -0.000000322 0.000000047 -0.000000171 42 1 -0.000000155 0.000001034 0.000000383 43 1 0.000000193 0.000001390 0.000000733 44 1 0.000000662 0.000000450 0.000000561 45 1 0.000000531 0.000000094 0.000000389 46 1 -0.000000821 0.000000552 -0.000000249 47 1 -0.000000816 0.000001016 -0.000000020 48 1 -0.000000697 0.000001001 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000612 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 0.000000057 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= -2.59D-11 DEPred=-2.68D-11 R= 9.67D-01 Trust test= 9.67D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00266 0.00303 0.00401 0.00485 Eigenvalues --- 0.00802 0.00945 0.01216 0.01395 0.01624 Eigenvalues --- 0.01795 0.01913 0.02044 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02172 0.02178 0.02183 Eigenvalues --- 0.02188 0.02202 0.02209 0.02219 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02398 Eigenvalues --- 0.02485 0.02499 0.03110 0.04616 0.04621 Eigenvalues --- 0.04906 0.05094 0.05412 0.05539 0.05581 Eigenvalues --- 0.05735 0.05994 0.06543 0.06683 0.07045 Eigenvalues --- 0.07441 0.08527 0.08557 0.09806 0.12597 Eigenvalues --- 0.14909 0.15535 0.15807 0.15882 0.15955 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16022 0.16086 0.16150 0.16866 0.18432 Eigenvalues --- 0.18842 0.19326 0.20684 0.22022 0.22115 Eigenvalues --- 0.22494 0.22913 0.23157 0.23345 0.23853 Eigenvalues --- 0.24091 0.24610 0.24730 0.24881 0.24967 Eigenvalues --- 0.25071 0.25155 0.25799 0.25943 0.26937 Eigenvalues --- 0.27469 0.29084 0.29432 0.29528 0.31035 Eigenvalues --- 0.32253 0.33524 0.34438 0.34492 0.34535 Eigenvalues --- 0.34625 0.34718 0.34817 0.35130 0.35329 Eigenvalues --- 0.35414 0.35463 0.35472 0.35494 0.35520 Eigenvalues --- 0.35690 0.35896 0.35971 0.36392 0.36764 Eigenvalues --- 0.39731 0.40209 0.40877 0.41773 0.42329 Eigenvalues --- 0.42873 0.44101 0.45366 0.45724 0.46579 Eigenvalues --- 0.46774 0.46816 0.47453 0.47558 0.47772 Eigenvalues --- 0.48000 0.48250 0.49186 0.51301 0.51879 Eigenvalues --- 0.52282 0.53643 0.54399 0.56076 0.59260 Eigenvalues --- 0.62858 0.67577 1.25840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.52508680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89270877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.436926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979450 6.699205 2 9 0 -1.993400 10.817130 2.790041 3 9 0 2.391264 9.345372 -0.041540 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110913 11.214487 5.090746 6 7 0 2.125433 10.941171 5.939217 7 7 0 2.681412 12.650980 4.565655 8 7 0 -0.489312 7.380100 6.492297 9 7 0 3.766261 4.199820 11.972366 10 6 0 3.039726 11.827382 5.584460 11 6 0 1.459914 12.231524 4.281600 12 6 0 -0.109711 10.439031 5.114135 13 6 0 -0.053202 9.196319 4.182530 14 6 0 -1.352516 8.344481 4.379647 15 6 0 -1.369695 7.119350 3.455900 16 6 0 -1.475287 7.895655 5.810215 17 6 0 -2.183641 7.277665 8.054279 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981160 4.681875 11.262226 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110553 6.362966 10.063670 22 6 0 0.820048 5.787119 10.912869 23 6 0 2.016336 5.273735 10.389948 24 6 0 2.265910 5.345686 9.012306 25 6 0 1.325492 5.920940 8.171953 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188316 9.284864 1.974579 28 6 0 1.302962 9.709543 0.659566 29 6 0 0.339081 10.493227 0.044145 30 6 0 -0.779462 10.860588 0.785691 31 6 0 -0.891985 10.436120 2.099959 32 1 0 3.997221 11.884355 6.085017 33 1 0 0.802051 12.632001 3.522973 34 1 0 0.898581 7.980668 5.330048 35 1 0 -2.210882 8.979386 4.143953 36 1 0 -2.733835 7.070021 8.960852 37 1 0 -1.020633 6.776389 10.485668 38 1 0 0.630879 5.739876 11.979841 39 1 0 3.190862 4.948644 8.607870 40 1 0 1.513987 5.969776 7.105391 41 1 0 1.960975 8.672122 2.421676 42 1 0 0.462191 10.806230 -0.986528 43 1 0 -1.566008 11.471823 0.357067 44 1 0 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6.346353 9.526145 4.977152 5.927493 18 C 2.543228 6.358946 8.775520 4.072237 5.347596 19 C 8.188872 11.582984 12.242194 7.976693 9.179325 20 C 3.982868 7.642691 9.472003 4.748936 6.060298 21 C 4.699279 8.734436 10.829086 6.071572 7.054021 22 C 6.073834 9.959761 11.624498 6.958514 7.964800 23 C 6.764681 10.225742 11.204228 6.763327 8.012107 24 C 6.297185 9.316384 9.898754 5.606890 7.152306 25 C 4.981851 7.997043 8.962370 4.469019 6.128745 26 C 5.267949 2.374890 3.627073 2.359807 3.018252 27 C 6.424965 3.624381 2.348506 2.650321 3.666052 28 C 7.595394 4.078195 1.344831 4.035970 4.683706 29 C 7.844040 3.617364 2.352948 4.949713 5.155979 30 C 6.931756 2.343705 3.610220 4.799927 4.715109 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006537 6.919782 6.823506 4.796580 3.125392 33 H 6.777088 3.412550 5.102282 4.320596 2.136037 34 H 4.099453 4.781287 5.739728 0.977968 3.249605 35 H 2.845803 2.292962 6.231536 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851014 37 H 4.423467 8.746229 11.360582 6.574163 7.303792 38 H 6.770123 10.822096 12.673285 7.979540 8.812572 39 H 7.122448 9.755144 9.735650 5.795079 7.480451 40 H 4.926393 7.377049 7.952540 3.622077 5.632784 41 H 6.561017 4.513738 2.589565 2.251128 3.782877 42 H 8.877503 4.504722 2.597775 5.994098 6.125421 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150795 2.316422 6.159257 3.361929 2.072212 45 H 3.497253 3.846020 6.772767 2.721227 2.044539 46 H 4.208534 4.651720 5.471336 2.630653 5.189886 47 H 3.463556 4.388918 6.572899 3.945770 5.962626 48 H 4.611348 3.467551 4.882064 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452417 6.445744 0.000000 9 N 9.194402 11.289746 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975616 0.000000 11 C 2.203547 1.322380 5.676529 11.356733 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473855 13 C 3.298015 4.422621 2.970500 10.011736 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733582 15 C 5.743614 6.945644 3.172187 10.364936 6.792594 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038450 8.044361 2.306736 7.760533 7.354148 18 C 5.252666 7.378515 1.378669 6.862472 6.560193 19 C 8.261082 10.413479 6.486665 1.163211 9.126814 20 C 5.643306 7.882920 2.462904 5.393125 6.869470 21 C 6.555205 8.806950 3.732657 4.832392 7.736112 22 C 7.280487 9.532281 4.877855 3.510302 8.354860 23 C 7.206992 9.422762 5.089866 2.592215 8.190869 24 C 6.385379 8.562281 4.252122 3.510843 7.373012 25 C 5.552273 7.754827 2.871220 4.833503 6.672314 26 C 4.023630 4.382611 4.427037 11.345406 4.659525 27 C 4.397715 4.502638 5.181924 11.509093 4.787834 28 C 5.483437 5.080326 6.531409 12.822026 5.635261 29 C 6.176048 5.530503 7.208082 13.915279 6.306230 30 C 5.916395 5.428745 6.690540 13.790255 6.208789 31 C 4.909153 4.873851 5.366007 12.571997 5.434676 32 H 2.101058 2.151169 6.370493 9.683301 1.081943 33 H 3.232411 2.149312 6.169843 12.299612 3.147114 34 H 3.262028 5.057133 1.907289 8.163259 4.409810 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908586 8.932511 3.350790 7.717417 8.207710 37 H 6.921947 9.124829 4.073546 5.635898 8.125323 38 H 8.110259 10.341092 5.835949 3.493201 9.152113 39 H 6.645843 8.713497 4.891964 3.494518 7.515377 40 H 5.142820 7.242350 2.525492 5.647382 6.241207 41 H 4.189120 4.576788 4.923736 10.699356 4.595930 42 H 7.123941 6.257379 8.281096 14.916249 7.131923 43 H 6.713325 6.094523 7.452685 14.704771 6.976019 44 H 3.262763 3.955166 4.085975 10.978899 4.118081 45 H 2.525169 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985267 2.990130 9.638220 6.683544 47 H 6.642760 7.932548 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179225 11.326931 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523859 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214521 4.789558 4.817722 3.915582 4.672543 18 C 6.681032 4.387793 4.270128 3.670766 4.346688 19 C 10.394255 8.972032 8.928027 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478284 21 C 8.386816 6.411880 6.528322 6.146299 6.769061 22 C 9.268954 7.491999 7.594911 7.344598 7.885189 23 C 9.275362 7.683395 7.629003 7.543365 7.934263 24 C 8.393091 6.839698 6.597908 6.599038 6.872930 25 C 7.414606 5.641206 5.342696 5.237066 5.562498 26 C 3.319225 2.518462 1.525002 2.538022 2.997937 27 C 3.752188 3.588006 2.534612 3.622776 3.664313 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090103 4.354547 5.125933 5.093430 30 C 4.372144 4.400194 3.851721 4.424444 4.634140 31 C 3.676201 3.114036 2.564715 3.127942 3.614934 32 H 3.132214 4.460769 5.220241 6.637671 7.643385 33 H 1.081055 2.858710 3.601442 4.874308 5.925395 34 H 4.414081 2.665862 1.923668 2.470437 3.065841 35 H 4.906127 2.736190 2.168901 1.093366 2.154239 36 H 8.131669 5.747476 5.877014 4.951739 5.671667 37 H 8.625663 6.564913 6.820669 6.312887 7.046780 38 H 10.104044 8.352751 8.556461 8.275310 8.863567 39 H 8.645990 7.296870 6.939044 7.074734 7.214808 40 H 6.869222 5.155166 4.627071 4.613647 4.791235 41 H 4.047187 3.828713 2.726224 3.862670 3.817602 42 H 5.547981 6.138404 5.438438 6.176505 6.056737 43 H 5.013513 5.081059 4.701135 5.099706 5.346525 44 H 2.717193 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241243 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610916 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979261 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290470 6.763031 27 C 4.872042 7.236138 6.550308 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875444 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777433 7.956296 7.073813 8.928135 7.173433 33 H 5.731555 7.623385 7.225588 11.307036 8.092837 34 H 2.423436 4.173217 3.158107 7.099994 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607626 2.940735 37 H 4.829008 2.741444 2.729871 4.583054 2.163397 38 H 6.866411 5.069157 4.648098 2.675473 3.408061 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130817 6.269246 9.752855 6.897614 42 H 7.643363 10.059194 9.629651 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379921 5.139719 5.008929 9.885369 6.130792 45 H 2.556607 3.927209 3.540224 8.132841 4.485805 46 H 2.766990 4.796162 4.187602 8.573787 5.083954 47 H 2.690426 4.482106 4.395359 9.435846 5.582045 48 H 3.436361 5.706855 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036411 9.077368 9.031163 7.922456 6.712299 27 C 8.698158 9.605357 9.359124 8.136826 7.052819 28 C 10.081408 10.988578 10.717538 9.473056 8.413679 29 C 10.846755 11.853604 11.708625 10.518448 9.377637 30 C 10.332325 11.439329 11.457362 10.361738 9.131693 31 C 8.978971 10.109978 10.189821 9.146877 7.884996 32 H 7.949166 8.401123 8.133673 7.370255 6.859720 33 H 9.105733 10.072899 10.137747 9.239375 8.180791 34 H 5.103185 5.998810 5.846319 4.729878 3.535698 35 H 6.804417 8.074363 8.403194 7.546278 6.171290 36 H 2.932191 4.252798 5.275707 5.288991 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142709 1.084191 41 H 8.247636 9.040205 8.662878 7.388813 6.406132 42 H 11.923822 12.919566 12.745512 11.534628 10.415812 43 H 11.065122 12.224323 12.325104 11.275031 10.012269 44 H 7.095273 8.254011 8.567335 7.791151 6.554782 45 H 5.426142 6.526785 6.825727 6.107331 4.917492 46 H 6.440712 7.428298 7.307531 6.150613 4.920041 47 H 6.779499 7.936285 8.091791 7.127090 5.814735 48 H 7.831962 8.934997 8.935010 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627687 5.616316 6.436176 7.197872 7.207472 33 H 3.174481 3.708106 4.121987 4.109859 3.623782 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002117 5.059886 4.106800 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340711 9.143880 10.514503 11.166427 10.527506 38 H 10.055688 10.629344 12.014932 12.850693 12.390308 39 H 8.144615 8.173956 9.455468 10.593037 10.578329 40 H 5.893416 6.117280 7.455136 8.467774 8.313757 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745723 3.997022 4.937798 4.995695 4.060039 45 H 3.463040 4.490921 5.717378 6.142556 5.438063 46 H 3.324187 3.653423 4.731946 5.436460 5.219785 47 H 4.007329 4.726415 5.637026 5.956953 5.402403 48 H 2.666403 3.192202 3.926339 4.232140 3.842908 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040865 4.990965 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761013 8.544509 5.215981 5.207847 37 H 9.150425 8.404517 9.278442 5.631526 6.818155 38 H 11.044722 9.156191 10.910971 7.022290 8.942660 39 H 9.441130 7.424224 9.518223 5.019148 8.084076 40 H 7.126800 6.495373 7.597751 2.752137 5.630499 41 H 3.369654 5.280607 4.270434 3.172604 4.523830 42 H 3.390749 7.979069 4.876941 6.933496 6.066672 43 H 2.136507 7.995569 4.120277 6.556897 4.579149 44 H 2.813149 5.156260 2.673820 3.644904 2.556493 45 H 4.109437 4.603040 3.785241 2.558524 3.022955 46 H 4.246895 7.426854 6.270562 2.645870 3.063030 47 H 4.426083 8.601692 6.839902 3.874084 2.512167 48 H 3.062230 7.887433 5.749512 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302925 4.960188 4.306942 0.000000 40 H 4.764164 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804076 10.085918 7.324337 5.425833 42 H 11.096135 12.249476 13.922038 11.567604 9.485606 43 H 9.734721 11.177347 13.144216 11.543632 9.235734 44 H 6.030620 7.107221 9.061286 8.306282 6.113504 45 H 4.832586 5.528720 7.345061 6.678552 4.606697 46 H 5.807081 6.876328 8.453219 6.377307 4.041496 47 H 5.372216 6.965028 8.864999 7.545762 5.158417 48 H 6.703001 8.111940 9.924034 8.087212 5.702656 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996115 4.538619 0.000000 45 H 4.566524 7.201921 6.089778 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869990 5.981362 4.904992 4.824705 48 H 3.557334 5.128211 4.538727 4.413890 4.739013 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669257326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000024 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3024. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2820 2699. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000080 0.000000671 0.000000404 2 9 0.000000396 0.000001072 0.000000682 3 9 -0.000000412 0.000000323 -0.000000143 4 8 -0.000000077 -0.000000143 -0.000000081 5 7 0.000000503 -0.000000332 0.000000458 6 7 0.000000738 -0.000000482 0.000000144 7 7 0.000001307 -0.000000579 0.000000545 8 7 -0.000000150 -0.000000042 -0.000000250 9 7 -0.000000446 -0.000002047 -0.000001180 10 6 0.000000961 -0.000000641 0.000000093 11 6 0.000000928 -0.000000173 0.000000510 12 6 0.000000518 0.000000212 0.000000323 13 6 -0.000000013 0.000000359 0.000000154 14 6 -0.000000196 0.000000583 0.000000170 15 6 -0.000000656 0.000000890 -0.000000005 16 6 -0.000000155 0.000000558 0.000000183 17 6 -0.000000147 0.000000270 0.000000069 18 6 -0.000000133 0.000000076 -0.000000001 19 6 -0.000000300 -0.000001727 -0.000000920 20 6 -0.000000172 -0.000000496 -0.000000367 21 6 -0.000000073 -0.000000634 -0.000000291 22 6 -0.000000150 -0.000001059 -0.000000500 23 6 -0.000000273 -0.000001331 -0.000000732 24 6 -0.000000427 -0.000001123 -0.000000786 25 6 -0.000000439 -0.000000699 -0.000000599 26 6 -0.000000076 0.000000553 0.000000179 27 6 -0.000000179 0.000000315 0.000000013 28 6 -0.000000321 0.000000561 0.000000078 29 6 -0.000000083 0.000000896 0.000000311 30 6 0.000000081 0.000001083 0.000000577 31 6 0.000000023 0.000000930 0.000000479 32 1 0.000000973 -0.000001148 0.000000082 33 1 0.000000869 0.000000237 0.000000562 34 1 -0.000000138 -0.000000173 -0.000000110 35 1 -0.000000027 0.000000961 0.000000375 36 1 0.000000007 0.000000267 0.000000116 37 1 0.000000139 -0.000000486 -0.000000118 38 1 0.000000013 -0.000001184 -0.000000495 39 1 -0.000000604 -0.000001322 -0.000000959 40 1 -0.000000497 -0.000000594 -0.000000578 41 1 -0.000000352 0.000000053 -0.000000175 42 1 -0.000000157 0.000001043 0.000000362 43 1 0.000000198 0.000001392 0.000000727 44 1 0.000000635 0.000000493 0.000000595 45 1 0.000000531 0.000000045 0.000000330 46 1 -0.000000781 0.000000537 -0.000000228 47 1 -0.000000779 0.000001047 -0.000000014 48 1 -0.000000685 0.000000990 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000046 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= -9.55D-12 DEPred=-1.44D-11 R= 6.65D-01 Trust test= 6.65D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00256 0.00307 0.00401 0.00511 Eigenvalues --- 0.00797 0.00940 0.01195 0.01409 0.01622 Eigenvalues --- 0.01796 0.01912 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02183 Eigenvalues --- 0.02189 0.02202 0.02208 0.02219 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02397 Eigenvalues --- 0.02485 0.02500 0.03102 0.04608 0.04623 Eigenvalues --- 0.04872 0.05087 0.05422 0.05538 0.05580 Eigenvalues --- 0.05752 0.05982 0.06544 0.06686 0.07052 Eigenvalues --- 0.07440 0.08536 0.08559 0.09799 0.12599 Eigenvalues --- 0.14929 0.15533 0.15800 0.15865 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16022 0.16086 0.16155 0.16879 0.18346 Eigenvalues --- 0.18813 0.19327 0.20615 0.22012 0.22083 Eigenvalues --- 0.22436 0.22912 0.23145 0.23360 0.23866 Eigenvalues --- 0.24095 0.24588 0.24729 0.24878 0.24968 Eigenvalues --- 0.25071 0.25161 0.25802 0.25953 0.26886 Eigenvalues --- 0.27456 0.29138 0.29435 0.29507 0.31056 Eigenvalues --- 0.32272 0.33529 0.34421 0.34489 0.34533 Eigenvalues --- 0.34605 0.34717 0.34815 0.35155 0.35329 Eigenvalues --- 0.35414 0.35463 0.35470 0.35493 0.35526 Eigenvalues --- 0.35688 0.35919 0.35972 0.36392 0.36756 Eigenvalues --- 0.39729 0.40195 0.40892 0.41779 0.42324 Eigenvalues --- 0.42863 0.44063 0.45369 0.45687 0.46582 Eigenvalues --- 0.46725 0.46816 0.47428 0.47563 0.47767 Eigenvalues --- 0.47997 0.48291 0.49179 0.51232 0.51871 Eigenvalues --- 0.52239 0.53642 0.54367 0.56084 0.59235 Eigenvalues --- 0.62930 0.67541 1.25835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.39140317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91000445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000026 0.000004 NO Predicted change in Energy=-1.252458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979444 6.699205 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391250 9.345358 -0.041548 4 8 0 1.083784 8.428271 4.480475 5 7 0 1.110921 11.214482 5.090748 6 7 0 2.125428 10.941167 5.939235 7 7 0 2.681444 12.650949 4.565655 8 7 0 -0.489314 7.380108 6.492299 9 7 0 3.766272 4.199838 11.972365 10 6 0 3.039736 11.827363 5.584476 11 6 0 1.459945 12.231502 4.281590 12 6 0 -0.109709 10.439037 5.114132 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352520 8.344488 4.379650 15 6 0 -1.369705 7.119358 3.455902 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030416 7.772158 19 6 0 2.981168 4.681890 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362928 10.063665 22 6 0 0.820032 5.787085 10.912864 23 6 0 2.016341 5.273745 10.389947 24 6 0 2.265933 5.345736 9.012311 25 6 0 1.325511 5.920986 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302951 9.709534 0.659560 29 6 0 0.339072 10.493221 0.044142 30 6 0 -0.779467 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997225 11.884333 6.085045 33 1 0 0.802097 12.631975 3.522949 34 1 0 0.898578 7.980673 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733842 7.070008 8.960847 37 1 0 -1.020670 6.776316 10.485661 38 1 0 0.630848 5.739811 11.979832 39 1 0 3.190901 4.948729 8.607879 40 1 0 1.514021 5.969852 7.105401 41 1 0 1.960965 8.672114 2.421671 42 1 0 0.462180 10.806222 -0.986533 43 1 0 -1.566012 11.471825 0.357066 44 1 0 -0.941686 11.087888 4.836108 45 1 0 -0.251801 10.115170 6.146512 46 1 0 -0.489979 6.497028 3.635541 47 1 0 -2.265062 6.519399 3.637535 48 1 0 -1.371443 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795749 0.000000 5 N 5.446985 3.884319 5.610109 2.852392 0.000000 6 N 5.938577 5.186284 6.195727 3.086689 1.350502 7 N 7.633003 5.326334 5.677805 4.515616 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141581 9.011315 10.179036 10 C 7.218844 5.844816 6.183286 4.074112 2.083198 11 C 6.596153 4.018798 5.280784 3.826960 1.345691 12 C 4.088701 3.015401 5.833692 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715542 3.808666 5.597501 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268571 17 C 1.714640 6.346359 9.526145 4.977154 5.927501 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582981 12.242190 7.976689 9.179309 20 C 3.982868 7.642692 9.472002 4.748935 6.060293 21 C 4.699279 8.734449 10.829097 6.071584 7.054044 22 C 6.073834 9.959771 11.624507 6.958523 7.964816 23 C 6.764682 10.225740 11.204226 6.763324 8.012094 24 C 6.297186 9.316370 9.898739 5.606873 7.152264 25 C 4.981853 7.997029 8.962355 4.469000 6.128704 26 C 5.267953 2.374889 3.627073 2.359808 3.018256 27 C 6.424966 3.624380 2.348506 2.650322 3.666056 28 C 7.595394 4.078195 1.344831 4.035971 4.683713 29 C 7.844042 3.617364 2.352949 4.949714 5.155987 30 C 6.931760 2.343705 3.610221 4.799928 4.715117 31 C 5.611390 1.354436 4.068842 3.688089 3.682704 32 H 8.006535 6.919793 6.823539 4.796577 3.125392 33 H 6.777114 3.412564 5.102244 4.320571 2.136037 34 H 4.099455 4.781286 5.739729 0.977968 3.249596 35 H 2.845804 2.292962 6.231535 3.357354 4.114173 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746254 11.360602 6.574186 7.303840 38 H 6.770122 10.822113 12.673300 7.979556 8.812603 39 H 7.122450 9.755122 9.735623 5.795051 7.480387 40 H 4.926397 7.377024 7.952511 3.622038 5.632713 41 H 6.561017 4.513738 2.589565 2.251129 3.782880 42 H 8.877504 4.504722 2.597775 5.994099 6.125429 43 H 7.374140 2.555514 4.510065 5.769501 5.444257 44 H 4.150818 2.316417 6.159253 3.361929 2.072213 45 H 3.497262 3.846012 6.772770 2.721230 2.044538 46 H 4.208526 4.651718 5.471329 2.630654 5.189882 47 H 3.463544 4.388917 6.572893 3.945770 5.962624 48 H 4.611342 3.467548 4.882059 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445730 0.000000 9 N 9.194376 11.289707 7.632513 0.000000 10 C 1.321800 1.358184 5.749470 9.975576 0.000000 11 C 2.203547 1.322380 5.676519 11.356707 2.087242 12 C 2.434906 3.603320 3.376462 10.049189 3.473855 13 C 3.298020 4.422616 2.970499 10.011733 4.295824 14 C 4.612068 5.903649 2.477587 10.051342 5.733579 15 C 5.743616 6.945637 3.172189 10.364941 6.792592 16 C 4.717725 6.437402 1.305059 8.894107 5.991218 17 C 6.038446 8.044368 2.306736 7.760535 7.354146 18 C 5.252656 7.378509 1.378669 6.862472 6.560181 19 C 8.261058 10.413443 6.486665 1.163211 9.126777 20 C 5.643291 7.882905 2.462904 5.393126 6.869450 21 C 6.555219 8.806968 3.732661 4.832392 7.736124 22 C 7.280495 9.532290 4.877858 3.510302 8.354864 23 C 7.206970 9.422732 5.089866 2.592215 8.190836 24 C 6.385326 8.562215 4.252119 3.510843 7.372944 25 C 5.552219 7.754765 2.871216 4.833503 6.672250 26 C 4.023645 4.382612 4.427036 11.345403 4.659536 27 C 4.397736 4.502635 5.181923 11.509090 4.787849 28 C 5.483462 5.080329 6.531408 12.822022 5.635283 29 C 6.176071 5.530514 7.208081 13.915275 6.306253 30 C 5.916412 5.428760 6.690539 13.790251 6.208809 31 C 4.909166 4.873863 5.366007 12.571994 5.434691 32 H 2.101058 2.151168 6.370473 9.683250 1.081943 33 H 3.232411 2.149312 6.169838 12.299590 3.147114 34 H 3.262023 5.057113 1.907288 8.163255 4.409797 35 H 5.086765 6.131314 3.322083 10.947810 6.144511 36 H 6.908583 8.932522 3.350790 7.717421 8.207710 37 H 6.921987 9.124880 4.073553 5.635897 8.125366 38 H 8.110283 10.341122 5.835953 3.493201 9.152136 39 H 6.645766 8.713399 4.891959 3.494518 7.515279 40 H 5.142736 7.242254 2.525484 5.647382 6.241110 41 H 4.189142 4.576777 4.923735 10.699352 4.595942 42 H 7.123965 6.257391 8.281095 14.916245 7.131948 43 H 6.713340 6.094542 7.452685 14.704768 6.976040 44 H 3.262761 3.955171 4.085982 10.978901 4.118082 45 H 2.525164 4.187268 2.767047 9.223699 3.752559 46 H 5.647807 6.985254 2.990133 9.638225 6.683539 47 H 6.642760 7.932543 3.470415 10.546409 7.752801 48 H 6.086725 6.954826 4.179228 11.326935 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789571 4.817726 3.915582 4.672537 18 C 6.681032 4.387800 4.270130 3.670766 4.346687 19 C 10.394231 8.972030 8.928024 8.919939 9.263370 20 C 7.400213 5.369017 5.282798 4.933538 5.478285 21 C 8.386840 6.411907 6.528336 6.146303 6.769057 22 C 9.268969 7.492020 7.594922 7.344601 7.885187 23 C 9.275343 7.683395 7.629002 7.543365 7.934266 24 C 8.393039 6.839677 6.597894 6.599035 6.872938 25 C 7.414557 5.641183 5.342680 5.237062 5.562506 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770110 4.655281 29 C 4.715288 5.090102 4.354547 5.125931 5.093426 30 C 4.372149 4.400192 3.851721 4.424443 4.634136 31 C 3.676206 3.114034 2.564715 3.127941 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643384 33 H 1.081055 2.858712 3.601430 4.874306 5.925384 34 H 4.414063 2.665862 1.923668 2.470438 3.065844 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131686 5.747491 5.877019 4.951739 5.671660 37 H 8.625717 6.564960 6.820695 6.312896 7.046773 38 H 10.104078 8.352783 8.556478 8.275316 8.863562 39 H 8.645911 7.296833 6.939020 7.074728 7.214819 40 H 6.869141 5.155121 4.627039 4.613640 4.791250 41 H 4.047168 3.828715 2.726225 3.862668 3.817598 42 H 5.547980 6.138403 5.438438 6.176503 6.056732 43 H 5.013523 5.081057 4.701134 5.099705 5.346521 44 H 2.717200 1.091096 2.189653 2.811296 4.223435 45 H 3.299526 1.091278 2.177372 2.732892 4.178993 46 H 6.091286 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515003 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126829 8.529491 7.903322 11.853697 8.745299 29 C 6.579275 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777423 7.956287 7.073795 8.928088 7.173407 33 H 5.731559 7.623406 7.225594 11.307016 8.092834 34 H 2.423436 4.173219 3.158107 7.099991 3.772100 35 H 2.119435 4.264652 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607631 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784471 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130818 6.269245 9.752851 6.897613 42 H 7.643362 10.059195 9.629652 13.924253 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876285 44 H 3.379932 5.139742 5.008943 9.885373 6.130802 45 H 2.556607 3.927222 3.540233 8.132844 4.485813 46 H 2.766990 4.796156 4.187602 8.573791 5.083955 47 H 2.690425 4.482097 4.395357 9.435850 5.582044 48 H 3.436361 5.706850 5.403198 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031161 7.922441 6.712283 27 C 8.698170 9.605366 9.359122 8.136811 7.052803 28 C 10.081419 10.988587 10.717536 9.473041 8.413664 29 C 10.846767 11.853614 11.708623 10.518434 9.377622 30 C 10.332337 11.439339 11.457361 10.361725 9.131679 31 C 8.978984 10.109988 10.189820 9.146863 7.884982 32 H 7.949171 8.401120 8.133631 7.370176 6.859648 33 H 9.105762 10.072919 10.137732 9.239329 8.180748 34 H 5.103196 5.998818 5.846317 4.729863 3.535680 35 H 6.804422 8.074367 8.403194 7.546273 6.171285 36 H 2.932186 4.252796 5.275711 5.288999 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388797 6.406115 42 H 11.923833 12.919576 12.745510 11.534613 10.415798 43 H 11.065134 12.224334 12.325102 11.275018 10.012256 44 H 7.095305 8.254037 8.567340 7.791136 6.554766 45 H 5.426173 6.526811 6.825731 6.107314 4.917472 46 H 6.440707 7.428295 7.307535 6.150624 4.920052 47 H 6.779489 7.936277 8.091795 7.127104 5.814750 48 H 7.831960 8.934996 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627702 5.616338 6.436206 7.197902 7.207496 33 H 3.174463 3.708074 4.121955 4.109837 3.623775 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340736 9.143902 10.514525 11.166450 10.527530 38 H 10.055705 10.629360 12.014948 12.850710 12.390325 39 H 8.144590 8.173929 9.455442 10.593012 10.578305 40 H 5.893387 6.117249 7.455108 8.467748 8.313731 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997019 4.937794 4.995689 4.060033 45 H 3.463040 4.490924 5.717380 6.142555 5.438060 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007326 4.726411 5.637021 5.956949 5.402400 48 H 2.666400 3.192198 3.926334 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471679 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040853 4.990946 0.000000 35 H 2.835396 7.123700 4.775463 3.474625 0.000000 36 H 7.860976 8.761006 8.544536 5.215983 5.207847 37 H 9.150450 8.404554 9.278501 5.631547 6.818165 38 H 11.044739 9.156209 10.911010 7.022304 8.942666 39 H 9.441107 7.424113 9.518150 5.019123 8.084068 40 H 7.126774 6.495268 7.597677 2.752098 5.630491 41 H 3.369654 5.280626 4.270397 3.172605 4.523829 42 H 3.390749 7.979103 4.876920 6.933497 6.066672 43 H 2.136507 7.995593 4.120279 6.556898 4.579149 44 H 2.813144 5.156259 2.673831 3.644906 2.556497 45 H 4.109434 4.603036 3.785247 2.558528 3.022948 46 H 4.246891 7.426851 6.270543 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512167 48 H 3.062227 7.887439 5.749498 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804097 10.085933 7.324309 5.425799 42 H 11.096136 12.249499 13.922054 11.567579 9.485580 43 H 9.734725 11.177371 13.144233 11.543609 9.235709 44 H 6.030644 7.107274 9.061324 8.306251 6.113468 45 H 4.832600 5.528772 7.345098 6.678521 4.606654 46 H 5.807074 6.876319 8.453213 6.377323 4.041516 47 H 5.372205 6.965009 8.864985 7.545784 5.158446 48 H 6.702995 8.111936 9.924031 8.087222 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996109 4.538612 0.000000 45 H 4.566529 7.201920 6.089774 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766696 4.410516 47 H 4.896101 6.869985 5.981359 4.904997 4.824703 48 H 3.557331 5.128206 4.538723 4.413890 4.739010 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671624609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000022 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2441 612. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000075 0.000000750 0.000000298 2 9 0.000000257 0.000001119 0.000000654 3 9 -0.000000466 0.000000354 -0.000000118 4 8 -0.000000142 0.000000021 -0.000000283 5 7 0.000000790 0.000000037 0.000000193 6 7 0.000000888 -0.000000725 0.000000367 7 7 0.000000801 -0.000000541 0.000000276 8 7 -0.000000268 0.000000173 0.000000005 9 7 -0.000000472 -0.000002022 -0.000001204 10 6 0.000000897 -0.000000867 0.000000241 11 6 0.000000942 0.000000012 0.000000482 12 6 0.000000484 0.000000050 0.000000363 13 6 0.000000084 0.000000399 0.000000157 14 6 -0.000000188 0.000000622 0.000000204 15 6 -0.000000639 0.000000776 -0.000000016 16 6 -0.000000080 0.000000367 0.000000036 17 6 0.000000067 0.000000344 0.000000058 18 6 -0.000000123 -0.000000236 -0.000000020 19 6 -0.000000055 -0.000001918 -0.000000692 20 6 -0.000000199 -0.000000453 -0.000000290 21 6 -0.000000045 -0.000000620 -0.000000470 22 6 -0.000000200 -0.000000964 -0.000000487 23 6 -0.000000477 -0.000001205 -0.000000836 24 6 -0.000000486 -0.000001126 -0.000001004 25 6 -0.000000442 -0.000000718 -0.000000510 26 6 0.000000040 0.000000501 0.000000264 27 6 -0.000000209 0.000000351 0.000000000 28 6 -0.000000282 0.000000520 0.000000122 29 6 -0.000000112 0.000000909 0.000000334 30 6 0.000000100 0.000001095 0.000000485 31 6 0.000000147 0.000000933 0.000000458 32 1 0.000001053 -0.000001140 0.000000120 33 1 0.000000955 0.000000160 0.000000700 34 1 -0.000000247 -0.000000145 -0.000000064 35 1 -0.000000034 0.000000952 0.000000404 36 1 0.000000058 0.000000288 0.000000158 37 1 0.000000151 -0.000000431 -0.000000115 38 1 0.000000061 -0.000001170 -0.000000463 39 1 -0.000000597 -0.000001383 -0.000000928 40 1 -0.000000532 -0.000000648 -0.000000557 41 1 -0.000000331 0.000000051 -0.000000173 42 1 -0.000000156 0.000001037 0.000000378 43 1 0.000000192 0.000001389 0.000000733 44 1 0.000000664 0.000000452 0.000000567 45 1 0.000000537 0.000000076 0.000000391 46 1 -0.000000811 0.000000547 -0.000000244 47 1 -0.000000806 0.000001026 -0.000000018 48 1 -0.000000693 0.000000999 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000613 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 0.000000062 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= 4.00D-11 DEPred=-1.25D-11 R=-3.20D+00 Trust test=-3.20D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00271 0.00301 0.00401 0.00470 Eigenvalues --- 0.00804 0.00947 0.01225 0.01399 0.01624 Eigenvalues --- 0.01796 0.01914 0.02044 0.02068 0.02078 Eigenvalues --- 0.02129 0.02141 0.02171 0.02177 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02220 0.02229 Eigenvalues --- 0.02237 0.02253 0.02264 0.02297 0.02399 Eigenvalues --- 0.02485 0.02500 0.03112 0.04619 0.04620 Eigenvalues --- 0.04920 0.05095 0.05411 0.05539 0.05582 Eigenvalues --- 0.05724 0.06006 0.06566 0.06690 0.07044 Eigenvalues --- 0.07434 0.08528 0.08558 0.09818 0.12591 Eigenvalues --- 0.14904 0.15535 0.15812 0.15888 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16090 0.16152 0.16867 0.18462 Eigenvalues --- 0.18844 0.19316 0.20664 0.22024 0.22132 Eigenvalues --- 0.22501 0.22914 0.23144 0.23345 0.23853 Eigenvalues --- 0.24081 0.24620 0.24731 0.24873 0.24967 Eigenvalues --- 0.25072 0.25146 0.25798 0.25960 0.26899 Eigenvalues --- 0.27454 0.29105 0.29435 0.29527 0.31053 Eigenvalues --- 0.32284 0.33517 0.34439 0.34492 0.34534 Eigenvalues --- 0.34631 0.34713 0.34817 0.35169 0.35329 Eigenvalues --- 0.35414 0.35464 0.35470 0.35493 0.35526 Eigenvalues --- 0.35690 0.35907 0.35972 0.36397 0.36766 Eigenvalues --- 0.39737 0.40209 0.41018 0.41802 0.42326 Eigenvalues --- 0.42875 0.44113 0.45370 0.45651 0.46572 Eigenvalues --- 0.46763 0.46817 0.47441 0.47559 0.47779 Eigenvalues --- 0.47999 0.48298 0.49191 0.51259 0.51805 Eigenvalues --- 0.52299 0.53650 0.54355 0.56064 0.59251 Eigenvalues --- 0.62898 0.67574 1.25894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.72158732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88700638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14391 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.603583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979455 6.699205 2 9 0 -1.993400 10.817126 2.790040 3 9 0 2.391269 9.345378 -0.041538 4 8 0 1.083790 8.428270 4.480477 5 7 0 1.110908 11.214490 5.090745 6 7 0 2.125432 10.941175 5.939212 7 7 0 2.681398 12.650994 4.565658 8 7 0 -0.489311 7.380096 6.492295 9 7 0 3.766256 4.199808 11.972366 10 6 0 3.039719 11.827393 5.584457 11 6 0 1.459902 12.231533 4.281603 12 6 0 -0.109712 10.439029 5.114136 13 6 0 -0.053201 9.196318 4.182530 14 6 0 -1.352513 8.344477 4.379646 15 6 0 -1.369689 7.119346 3.455899 16 6 0 -1.475285 7.895653 5.810214 17 6 0 -2.183638 7.277670 8.054280 18 6 0 -0.864017 7.030415 7.772157 19 6 0 2.981156 4.681865 11.262226 20 6 0 0.123652 6.433699 8.681931 21 6 0 -0.110543 6.362984 10.063673 22 6 0 0.820057 5.787135 10.912871 23 6 0 2.016334 5.273729 10.389947 24 6 0 2.265899 5.345660 9.012302 25 6 0 1.325482 5.920917 8.171950 26 6 0 0.071785 9.645977 2.730698 27 6 0 1.188320 9.284867 1.974580 28 6 0 1.302966 9.709547 0.659567 29 6 0 0.339084 10.493229 0.044146 30 6 0 -0.779460 10.860587 0.785692 31 6 0 -0.891983 10.436118 2.099959 32 1 0 3.997216 11.884369 6.085011 33 1 0 0.802035 12.632011 3.522981 34 1 0 0.898583 7.980667 5.330048 35 1 0 -2.210880 8.979381 4.143950 36 1 0 -2.733831 7.070030 8.960854 37 1 0 -1.020615 6.776426 10.485671 38 1 0 0.630895 5.739908 11.979845 39 1 0 3.190842 4.948601 8.607865 40 1 0 1.513970 5.969738 7.105386 41 1 0 1.960979 8.672126 2.421677 42 1 0 0.462194 10.806233 -0.986527 43 1 0 -1.566008 11.471821 0.357067 44 1 0 -0.941699 11.087872 4.836117 45 1 0 -0.251795 10.115158 6.146516 46 1 0 -0.489962 6.497019 3.635543 47 1 0 -2.265044 6.519385 3.637528 48 1 0 -1.371422 7.427327 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927359 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639041 4.246564 4.795748 0.000000 5 N 5.446967 3.884311 5.610101 2.852400 0.000000 6 N 5.938574 5.186275 6.195692 3.086684 1.350502 7 N 7.632983 5.326315 5.677810 4.515640 2.192191 8 N 2.556054 5.270878 7.406149 2.760567 4.384931 9 N 9.349230 12.699513 13.141589 9.011322 10.179064 10 C 7.218836 5.844800 6.183259 4.074121 2.083198 11 C 6.596126 4.018781 5.280803 3.826986 1.345691 12 C 4.088680 3.015403 5.833691 2.422628 1.446306 13 C 4.036796 2.886247 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879164 2.439828 3.848516 15 C 3.715554 3.808670 5.597508 2.963545 5.059278 16 C 1.737234 4.233781 7.162049 2.932703 4.268572 17 C 1.714641 6.346350 9.526145 4.977151 5.927488 18 C 2.543228 6.358944 8.775521 4.072237 5.347596 19 C 8.188872 11.582986 12.242197 7.976695 9.179335 20 C 3.982868 7.642690 9.472004 4.748936 6.060301 21 C 4.699280 8.734429 10.829082 6.071566 7.054010 22 C 6.073835 9.959756 11.624495 6.958509 7.964793 23 C 6.764681 10.225742 11.204231 6.763329 8.012115 24 C 6.297184 9.316390 9.898762 5.606899 7.152327 25 C 4.981850 7.997049 8.962378 4.469028 6.128766 26 C 5.267947 2.374890 3.627073 2.359807 3.018250 27 C 6.424963 3.624381 2.348506 2.650321 3.666051 28 C 7.595393 4.078195 1.344831 4.035970 4.683704 29 C 7.844039 3.617364 2.352948 4.949714 5.155976 30 C 6.931754 2.343705 3.610220 4.799928 4.715106 31 C 5.611382 1.354436 4.068841 3.688089 3.682695 32 H 8.006534 6.919777 6.823499 4.796582 3.125392 33 H 6.777077 3.412545 5.102295 4.320604 2.136037 34 H 4.099452 4.781287 5.739728 0.977968 3.249609 35 H 2.845802 2.292962 6.231535 3.357354 4.114172 36 H 2.448626 7.257266 10.605985 6.040929 6.851008 37 H 4.423468 8.746217 11.360572 6.574152 7.303768 38 H 6.770124 10.822088 12.673278 7.979532 8.812557 39 H 7.122447 9.755155 9.735663 5.795093 7.480483 40 H 4.926391 7.377061 7.952554 3.622097 5.632820 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877501 4.504722 2.597775 5.994099 6.125418 43 H 7.374133 2.555514 4.510065 5.769501 5.444246 44 H 4.150783 2.316422 6.159259 3.361929 2.072211 45 H 3.497246 3.846021 6.772766 2.721225 2.044539 46 H 4.208537 4.651723 5.471340 2.630653 5.189887 47 H 3.463563 4.388918 6.572900 3.945770 5.962626 48 H 4.611352 3.467554 4.882064 3.365589 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452423 6.445751 0.000000 9 N 9.194415 11.289765 7.632513 0.000000 10 C 1.321800 1.358184 5.749494 9.975635 0.000000 11 C 2.203547 1.322380 5.676533 11.356747 2.087242 12 C 2.434907 3.603320 3.376462 10.049196 3.473856 13 C 3.298014 4.422624 2.970500 10.011738 4.295824 14 C 4.612070 5.903654 2.477587 10.051342 5.733583 15 C 5.743613 6.945647 3.172185 10.364933 6.792595 16 C 4.717734 6.437407 1.305059 8.894107 5.991228 17 C 6.038449 8.044357 2.306736 7.760533 7.354146 18 C 5.252670 7.378517 1.378669 6.862472 6.560197 19 C 8.261096 10.413496 6.486665 1.163211 9.126832 20 C 5.643312 7.882927 2.462904 5.393125 6.869478 21 C 6.555196 8.806939 3.732656 4.832392 7.736103 22 C 7.280482 9.532276 4.877854 3.510303 8.354856 23 C 7.207003 9.422776 5.089865 2.592216 8.190884 24 C 6.385406 8.562313 4.252123 3.510844 7.373045 25 C 5.552299 7.754856 2.871222 4.833503 6.672345 26 C 4.023626 4.382612 4.427038 11.345409 4.659522 27 C 4.397709 4.502642 5.181925 11.509096 4.787831 28 C 5.483430 5.080328 6.531410 12.822029 5.635257 29 C 6.176042 5.530502 7.208083 13.915282 6.306224 30 C 5.916389 5.428742 6.690541 13.790257 6.208783 31 C 4.909149 4.873849 5.366007 12.572000 5.434671 32 H 2.101058 2.151169 6.370500 9.683323 1.081943 33 H 3.232411 2.149312 6.169847 12.299624 3.147114 34 H 3.262031 5.057141 1.907290 8.163261 4.409817 35 H 5.086767 6.131310 3.322084 10.947811 6.144511 36 H 6.908583 8.932504 3.350790 7.717416 8.207706 37 H 6.921924 9.124802 4.073543 5.635899 8.125299 38 H 8.110245 10.341076 5.835948 3.493201 9.152098 39 H 6.645883 8.713544 4.891966 3.494518 7.515426 40 H 5.142862 7.242396 2.525494 5.647383 6.241254 41 H 4.189114 4.576795 4.923737 10.699360 4.595929 42 H 7.123934 6.257377 8.281096 14.916252 7.131916 43 H 6.713319 6.094518 7.452685 14.704774 6.976013 44 H 3.262764 3.955165 4.085974 10.978902 4.118081 45 H 2.525171 4.187266 2.767046 9.223699 3.752562 46 H 5.647804 6.985273 2.990127 9.638215 6.683546 47 H 6.642760 7.932550 3.470410 10.546400 7.752806 48 H 6.086716 6.954833 4.179223 11.326927 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392908 1.554160 0.000000 14 C 4.798801 2.543851 1.566110 0.000000 15 C 5.901087 3.918876 2.564167 1.534455 0.000000 16 C 5.454524 2.969525 2.522580 1.504341 2.481250 17 C 7.214515 4.789552 4.817719 3.915582 4.672546 18 C 6.681032 4.387790 4.270127 3.670766 4.346688 19 C 10.394267 8.972035 8.928029 8.919939 9.263363 20 C 7.400225 5.369012 5.282798 4.933537 5.478283 21 C 8.386804 6.411869 6.528316 6.146297 6.769062 22 C 9.268947 7.491991 7.594907 7.344596 7.885189 23 C 9.275372 7.683397 7.629005 7.543364 7.934260 24 C 8.393116 6.839711 6.597916 6.599039 6.872923 25 C 7.414630 5.641219 5.342705 5.237067 5.562492 26 C 3.319228 2.518462 1.525002 2.538022 2.997938 27 C 3.752193 3.588006 2.534612 3.622776 3.664314 28 C 4.416355 4.729798 3.809706 4.770112 4.655287 29 C 4.715292 5.090103 4.354547 5.125933 5.093432 30 C 4.372143 4.400193 3.851721 4.424444 4.634142 31 C 3.676200 3.114036 2.564715 3.127942 3.614935 32 H 3.132214 4.460769 5.220242 6.637673 7.643385 33 H 1.081055 2.858710 3.601446 4.874309 5.925400 34 H 4.414088 2.665863 1.923668 2.470436 3.065839 35 H 4.906126 2.736191 2.168901 1.093366 2.154239 36 H 8.131660 5.747469 5.877011 4.951740 5.671670 37 H 8.625637 6.564892 6.820657 6.312883 7.046783 38 H 10.104028 8.352737 8.556453 8.275308 8.863568 39 H 8.646028 7.296891 6.939057 7.074736 7.214800 40 H 6.869261 5.155190 4.627087 4.613650 4.791225 41 H 4.047195 3.828713 2.726224 3.862670 3.817603 42 H 5.547982 6.138404 5.438438 6.176505 6.056739 43 H 5.013509 5.081059 4.701135 5.099706 5.346526 44 H 2.717192 1.091096 2.189653 2.811289 4.223432 45 H 3.299522 1.091279 2.177372 2.732896 4.178995 46 H 6.091306 4.227324 2.788578 2.170434 1.092466 47 H 6.849722 4.710567 3.515004 2.171270 1.092979 48 H 5.882946 4.241243 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610916 5.699265 0.000000 20 C 3.597314 2.535708 1.469438 4.229914 0.000000 21 C 4.722658 3.028536 2.502844 3.717700 1.403231 22 C 5.979260 4.406293 3.774379 2.452350 2.424896 23 C 6.327705 5.206811 4.270269 1.429005 2.800910 24 C 5.545475 4.944577 3.764669 2.452422 2.425324 25 C 4.161932 3.764112 2.486911 3.718375 1.402648 26 C 3.865292 6.247906 5.756145 10.290472 6.763031 27 C 4.872042 7.236137 6.550308 10.519613 7.365544 28 C 6.126831 8.529490 7.903322 11.853703 8.745300 29 C 6.579276 8.992562 8.553401 12.907277 9.546597 30 C 5.875443 8.224438 7.967940 12.730931 9.097447 31 C 4.534335 6.862806 6.616149 11.491726 7.770021 32 H 6.777436 7.956296 7.073819 8.928157 7.173443 33 H 5.731554 7.623377 7.225587 11.307046 8.092839 34 H 2.423436 4.173216 3.158107 7.099996 3.772102 35 H 2.119435 4.264651 4.333174 9.802843 5.702965 36 H 3.491722 1.080604 2.216026 6.607625 2.940735 37 H 4.829006 2.741447 2.729871 4.583055 2.163397 38 H 6.866410 5.069159 4.648098 2.675473 3.408062 39 H 6.187464 5.883541 4.634031 2.675957 3.408616 40 H 3.784477 4.035268 2.687832 4.592447 2.152612 41 H 4.888047 7.130818 6.269246 9.752858 6.897615 42 H 7.643362 10.059193 9.629651 13.924259 10.616626 43 H 6.521811 8.787460 8.671934 13.627277 9.876284 44 H 3.379917 5.139710 5.008924 9.885372 6.130789 45 H 2.556606 3.927202 3.540221 8.132843 4.485804 46 H 2.766990 4.796164 4.187601 8.573782 5.083951 47 H 2.690427 4.482111 4.395360 9.435842 5.582044 48 H 3.436362 5.706857 5.403198 10.241517 6.526180 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428482 1.401914 0.000000 25 C 2.415824 2.790341 2.411564 1.386181 0.000000 26 C 8.036405 9.077364 9.031164 7.922463 6.712306 27 C 8.698153 9.605353 9.359126 8.136834 7.052827 28 C 10.081403 10.988574 10.717540 9.473064 8.413687 29 C 10.846750 11.853600 11.708627 10.518455 9.377644 30 C 10.332319 11.439325 11.457364 10.361745 9.131700 31 C 8.978964 10.109973 10.189822 9.146883 7.885003 32 H 7.949158 8.401121 8.133691 7.370292 6.859754 33 H 9.105720 10.072891 10.137755 9.239397 8.180812 34 H 5.103179 5.998806 5.846321 4.729885 3.535707 35 H 6.804415 8.074361 8.403195 7.546279 6.171292 36 H 2.932194 4.252800 5.275705 5.288988 4.291951 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159755 3.411009 3.874956 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247632 9.040202 8.662880 7.388822 6.406141 42 H 11.923816 12.919562 12.745514 11.534635 10.415819 43 H 11.065116 12.224319 12.325105 11.275037 10.012275 44 H 7.095260 8.254001 8.567336 7.791162 6.554792 45 H 5.426129 6.526775 6.825728 6.107342 4.917504 46 H 6.440712 7.428297 7.307526 6.150605 4.920033 47 H 6.779504 7.936288 8.091788 7.127081 5.814725 48 H 7.831962 8.934996 8.935007 7.822203 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627684 5.616311 6.436170 7.197864 7.207465 33 H 3.174488 3.708117 4.121998 4.109866 3.623785 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302180 8.312448 9.600736 10.033383 9.220693 37 H 8.340700 9.143869 10.514492 11.166416 10.527494 38 H 10.055681 10.629337 12.014925 12.850686 12.390300 39 H 8.144628 8.173969 9.455481 10.593050 10.578341 40 H 5.893431 6.117295 7.455151 8.467788 8.313770 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745724 3.997024 4.937800 4.995697 4.060040 45 H 3.463040 4.490920 5.717378 6.142555 5.438063 46 H 3.324190 3.653426 4.731950 5.436463 5.219788 47 H 4.007329 4.726416 5.637027 5.956955 5.402404 48 H 2.666404 3.192202 3.926340 4.232141 3.842910 31 32 33 34 35 31 C 0.000000 32 H 6.471657 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040871 4.990973 0.000000 35 H 2.835396 7.123701 4.775454 3.474625 0.000000 36 H 7.860969 8.761011 8.544498 5.215980 5.207847 37 H 9.150413 8.404493 9.278415 5.631516 6.818150 38 H 11.044714 9.156177 10.910955 7.022284 8.942658 39 H 9.441142 7.424278 9.518258 5.019160 8.084079 40 H 7.126813 6.495424 7.597786 2.752156 5.630503 41 H 3.369654 5.280604 4.270446 3.172604 4.523829 42 H 3.390749 7.979061 4.876948 6.933496 6.066671 43 H 2.136507 7.995561 4.120276 6.556897 4.579148 44 H 2.813150 5.156260 2.673817 3.644904 2.556492 45 H 4.109438 4.603040 3.785240 2.558524 3.022958 46 H 4.246898 7.426856 6.270570 2.645867 3.063030 47 H 4.426084 8.601693 6.839904 3.874082 2.512166 48 H 3.062232 7.887432 5.749517 3.741711 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312224 0.000000 38 H 4.712209 2.456504 0.000000 39 H 6.302921 4.960189 4.306942 0.000000 40 H 4.764159 4.301301 4.959133 2.472259 0.000000 41 H 8.207849 8.804066 10.085911 7.324351 5.425849 42 H 11.096133 12.249465 13.922030 11.567616 9.485619 43 H 9.734718 11.177335 13.144208 11.543643 9.235745 44 H 6.030609 7.107197 9.061270 8.306300 6.113524 45 H 4.832578 5.528697 7.345045 6.678571 4.606720 46 H 5.807084 6.876330 8.453220 6.377296 4.041482 47 H 5.372222 6.965037 8.865005 7.545748 5.158401 48 H 6.703005 8.111942 9.924035 8.087204 5.702648 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482286 5.996117 4.538620 0.000000 45 H 4.566523 7.201921 6.089779 1.771802 0.000000 46 H 3.494519 6.390575 6.054332 4.766694 4.410515 47 H 4.896106 6.869991 5.981363 4.904990 4.824705 48 H 3.557334 5.128213 4.538730 4.413891 4.739013 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1667481161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000030 0.000011 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1013. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 427. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000061 0.000000646 0.000000464 2 9 0.000000420 0.000001056 0.000000654 3 9 -0.000000381 0.000000312 -0.000000170 4 8 -0.000000058 -0.000000144 -0.000000183 5 7 0.000000607 -0.000000306 0.000000525 6 7 0.000000630 -0.000000430 0.000000091 7 7 0.000001394 -0.000000491 0.000000411 8 7 -0.000000159 -0.000000008 -0.000000268 9 7 -0.000000440 -0.000002060 -0.000001176 10 6 0.000000887 -0.000000764 0.000000172 11 6 0.000000760 -0.000000305 0.000000583 12 6 0.000000657 0.000000223 0.000000285 13 6 -0.000000002 0.000000481 0.000000157 14 6 -0.000000211 0.000000474 0.000000139 15 6 -0.000000664 0.000000926 0.000000014 16 6 -0.000000142 0.000000537 0.000000228 17 6 -0.000000151 0.000000328 0.000000019 18 6 -0.000000136 0.000000052 -0.000000012 19 6 -0.000000457 -0.000001609 -0.000001064 20 6 -0.000000167 -0.000000482 -0.000000420 21 6 -0.000000037 -0.000000653 -0.000000252 22 6 0.000000009 -0.000001134 -0.000000556 23 6 -0.000000266 -0.000001345 -0.000000702 24 6 -0.000000464 -0.000001117 -0.000000630 25 6 -0.000000394 -0.000000722 -0.000000569 26 6 -0.000000036 0.000000524 0.000000190 27 6 -0.000000182 0.000000300 0.000000042 28 6 -0.000000376 0.000000581 0.000000091 29 6 -0.000000049 0.000000888 0.000000288 30 6 0.000000066 0.000001078 0.000000625 31 6 -0.000000023 0.000000959 0.000000469 32 1 0.000001018 -0.000001131 0.000000096 33 1 0.000000887 0.000000271 0.000000556 34 1 -0.000000148 -0.000000207 -0.000000024 35 1 -0.000000032 0.000000981 0.000000379 36 1 -0.000000012 0.000000254 0.000000125 37 1 0.000000111 -0.000000497 -0.000000107 38 1 -0.000000001 -0.000001190 -0.000000526 39 1 -0.000000623 -0.000001299 -0.000000957 40 1 -0.000000487 -0.000000589 -0.000000584 41 1 -0.000000363 0.000000052 -0.000000167 42 1 -0.000000159 0.000001042 0.000000363 43 1 0.000000196 0.000001394 0.000000721 44 1 0.000000637 0.000000490 0.000000611 45 1 0.000000520 0.000000065 0.000000310 46 1 -0.000000775 0.000000545 -0.000000226 47 1 -0.000000781 0.000001036 -0.000000020 48 1 -0.000000685 0.000000989 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000611 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 0.000000063 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= -1.77D-11 DEPred=-2.60D-11 R= 6.81D-01 Trust test= 6.81D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00256 0.00307 0.00401 0.00512 Eigenvalues --- 0.00795 0.00940 0.01191 0.01416 0.01621 Eigenvalues --- 0.01796 0.01913 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02171 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02208 0.02221 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02297 0.02396 Eigenvalues --- 0.02485 0.02500 0.03103 0.04606 0.04624 Eigenvalues --- 0.04870 0.05088 0.05424 0.05539 0.05579 Eigenvalues --- 0.05757 0.05988 0.06545 0.06693 0.07055 Eigenvalues --- 0.07434 0.08533 0.08562 0.09799 0.12596 Eigenvalues --- 0.14925 0.15528 0.15799 0.15871 0.15953 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16021 0.16088 0.16158 0.16880 0.18348 Eigenvalues --- 0.18801 0.19318 0.20587 0.22007 0.22071 Eigenvalues --- 0.22416 0.22912 0.23130 0.23361 0.23863 Eigenvalues --- 0.24078 0.24597 0.24731 0.24869 0.24969 Eigenvalues --- 0.25071 0.25155 0.25803 0.25960 0.26869 Eigenvalues --- 0.27443 0.29161 0.29438 0.29514 0.31073 Eigenvalues --- 0.32270 0.33526 0.34417 0.34488 0.34530 Eigenvalues --- 0.34599 0.34715 0.34815 0.35179 0.35329 Eigenvalues --- 0.35414 0.35463 0.35471 0.35493 0.35534 Eigenvalues --- 0.35689 0.35928 0.35971 0.36381 0.36761 Eigenvalues --- 0.39730 0.40200 0.40927 0.41797 0.42323 Eigenvalues --- 0.42857 0.44056 0.45368 0.45679 0.46579 Eigenvalues --- 0.46725 0.46817 0.47429 0.47570 0.47771 Eigenvalues --- 0.47996 0.48318 0.49182 0.51143 0.51788 Eigenvalues --- 0.52230 0.53640 0.54325 0.56077 0.59239 Eigenvalues --- 0.62980 0.67517 1.25860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.45015388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91187670D-03 Quartic linear search produced a step of -0.29229. Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 -0.00000 0.00000 0.00000 3.28290 R2 3.24020 -0.00000 -0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 -0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 -0.00000 0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 -0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 -0.00000 0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 -0.00000 0.00000 0.00000 2.06187 R20 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R21 2.95952 0.00000 -0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 -0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 -0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 -0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 -0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 0.00000 2.65062 R35 2.61763 -0.00000 -0.00000 0.00000 -0.00000 2.61763 R36 2.05037 0.00000 -0.00000 0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 -0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 -0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.239370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979444 6.699203 2 9 0 -1.993398 10.817132 2.790044 3 9 0 2.391263 9.345370 -0.041540 4 8 0 1.083788 8.428267 4.480477 5 7 0 1.110914 11.214488 5.090745 6 7 0 2.125438 10.941169 5.939210 7 7 0 2.681410 12.650985 4.565653 8 7 0 -0.489313 7.380101 6.492297 9 7 0 3.766262 4.199824 11.972367 10 6 0 3.039729 11.827382 5.584452 11 6 0 1.459910 12.231529 4.281602 12 6 0 -0.109709 10.439031 5.114137 13 6 0 -0.053201 9.196319 4.182531 14 6 0 -1.352516 8.344481 4.379648 15 6 0 -1.369695 7.119351 3.455900 16 6 0 -1.475288 7.895655 5.810215 17 6 0 -2.183644 7.277657 8.054276 18 6 0 -0.864021 7.030412 7.772157 19 6 0 2.981160 4.681878 11.262227 20 6 0 0.123649 6.433699 8.681931 21 6 0 -0.110553 6.362968 10.063670 22 6 0 0.820049 5.787122 10.912869 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265908 5.345684 9.012306 25 6 0 1.325489 5.920937 8.171953 26 6 0 0.071784 9.645977 2.730699 27 6 0 1.188317 9.284863 1.974580 28 6 0 1.302962 9.709542 0.659567 29 6 0 0.339082 10.493227 0.044147 30 6 0 -0.779460 10.860589 0.785693 31 6 0 -0.891983 10.436121 2.099961 32 1 0 3.997227 11.884354 6.085005 33 1 0 0.802044 12.632009 3.522980 34 1 0 0.898581 7.980667 5.330050 35 1 0 -2.210881 8.979388 4.143953 36 1 0 -2.733839 7.070009 8.960847 37 1 0 -1.020632 6.776394 10.485668 38 1 0 0.630881 5.739882 11.979842 39 1 0 3.190860 4.948641 8.607870 40 1 0 1.513984 5.969770 7.105390 41 1 0 1.960974 8.672120 2.421677 42 1 0 0.462191 10.806230 -0.986527 43 1 0 -1.566006 11.471825 0.357069 44 1 0 -0.941693 11.087875 4.836119 45 1 0 -0.251792 10.115161 6.146517 46 1 0 -0.489968 6.497023 3.635542 47 1 0 -2.265051 6.519391 3.637528 48 1 0 -1.371429 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446981 3.884310 5.610102 2.852400 0.000000 6 N 5.938587 5.186274 6.195692 3.086683 1.350502 7 N 7.632998 5.326315 5.677808 4.515639 2.192191 8 N 2.556054 5.270876 7.406148 2.760565 4.384928 9 N 9.349230 12.699508 13.141584 9.011316 10.179052 10 C 7.218850 5.844800 6.183258 4.074120 2.083198 11 C 6.596140 4.018781 5.280803 3.826985 1.345691 12 C 4.088693 3.015403 5.833691 2.422628 1.446305 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808668 5.597504 2.963545 5.059277 16 C 1.737234 4.233781 7.162048 2.932704 4.268575 17 C 1.714640 6.346355 9.526145 4.977153 5.927500 18 C 2.543228 6.358945 8.775520 4.072237 5.347599 19 C 8.188872 11.582981 12.242193 7.976691 9.179325 20 C 3.982868 7.642689 9.472003 4.748935 6.060301 21 C 4.699279 8.734433 10.829085 6.071570 7.054021 22 C 6.073835 9.959758 11.624497 6.958511 7.964799 23 C 6.764681 10.225739 11.204227 6.763325 8.012107 24 C 6.297184 9.316382 9.898753 5.606889 7.152308 25 C 4.981850 7.997042 8.962370 4.469018 6.128749 26 C 5.267951 2.374889 3.627073 2.359808 3.018250 27 C 6.424965 3.624380 2.348506 2.650321 3.666051 28 C 7.595394 4.078195 1.344831 4.035970 4.683705 29 C 7.844041 3.617364 2.352948 4.949714 5.155977 30 C 6.931757 2.343705 3.610220 4.799928 4.715106 31 C 5.611387 1.354436 4.068841 3.688089 3.682695 32 H 8.006547 6.919777 6.823497 4.796579 3.125392 33 H 6.777091 3.412546 5.102296 4.320605 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249607 35 H 2.845804 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851023 37 H 4.423468 8.746226 11.360579 6.574161 7.303790 38 H 6.770124 10.822093 12.673283 7.979537 8.812570 39 H 7.122448 9.755143 9.735650 5.795078 7.480453 40 H 4.926393 7.377049 7.952541 3.622078 5.632790 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125419 43 H 7.374137 2.555514 4.510065 5.769501 5.444246 44 H 4.150798 2.316421 6.159259 3.361929 2.072211 45 H 3.497261 3.846020 6.772767 2.721227 2.044539 46 H 4.208530 4.651721 5.471335 2.630651 5.189885 47 H 3.463553 4.388918 6.572896 3.945769 5.962626 48 H 4.611347 3.467552 4.882060 3.365588 5.263493 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452419 6.445747 0.000000 9 N 9.194402 11.289749 7.632512 0.000000 10 C 1.321800 1.358184 5.749490 9.975618 0.000000 11 C 2.203547 1.322380 5.676530 11.356734 2.087242 12 C 2.434907 3.603320 3.376460 10.049188 3.473856 13 C 3.298013 4.422623 2.970499 10.011733 4.295822 14 C 4.612069 5.903653 2.477587 10.051341 5.733582 15 C 5.743612 6.945644 3.172187 10.364936 6.792592 16 C 4.717735 6.437409 1.305059 8.894107 5.991229 17 C 6.038461 8.044370 2.306736 7.760533 7.354159 18 C 5.252673 7.378521 1.378669 6.862472 6.560201 19 C 8.261083 10.413482 6.486665 1.163211 9.126817 20 C 5.643311 7.882926 2.462903 5.393125 6.869477 21 C 6.555208 8.806952 3.732656 4.832392 7.736116 22 C 7.280490 9.532283 4.877855 3.510303 8.354864 23 C 7.206994 9.422766 5.089865 2.592215 8.190873 24 C 6.385382 8.562288 4.252122 3.510843 7.373018 25 C 5.552278 7.754835 2.871221 4.833503 6.672322 26 C 4.023625 4.382610 4.427036 11.345404 4.659521 27 C 4.397708 4.502639 5.181924 11.509091 4.787829 28 C 5.483430 5.080326 6.531408 12.822024 5.635255 29 C 6.176042 5.530501 7.208081 13.915276 6.306223 30 C 5.916389 5.428741 6.690539 13.790252 6.208782 31 C 4.909148 4.873848 5.366006 12.571995 5.434670 32 H 2.101058 2.151168 6.370496 9.683304 1.081943 33 H 3.232411 2.149312 6.169845 12.299613 3.147114 34 H 3.262028 5.057138 1.907289 8.163256 4.409813 35 H 5.086767 6.131310 3.322083 10.947810 6.144511 36 H 6.908600 8.932522 3.350790 7.717417 8.207724 37 H 6.921950 9.124829 4.073545 5.635898 8.125327 38 H 8.110260 10.341093 5.835949 3.493201 9.152116 39 H 6.645845 8.713504 4.891964 3.494518 7.515383 40 H 5.142826 7.242360 2.525493 5.647383 6.241216 41 H 4.189114 4.576792 4.923736 10.699354 4.595927 42 H 7.123934 6.257376 8.281095 14.916247 7.131915 43 H 6.713319 6.094517 7.452684 14.704769 6.976012 44 H 3.262764 3.955166 4.085972 10.978895 4.118081 45 H 2.525171 4.187267 2.767045 9.223692 3.752563 46 H 5.647802 6.985269 2.990130 9.638219 6.683542 47 H 6.642759 7.932548 3.470414 10.546405 7.752804 48 H 6.086714 6.954829 4.179225 11.326931 6.993694 11 12 13 14 15 11 C 0.000000 12 C 2.523859 0.000000 13 C 3.392907 1.554160 0.000000 14 C 4.798801 2.543851 1.566110 0.000000 15 C 5.901085 3.918876 2.564166 1.534454 0.000000 16 C 5.454526 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789563 4.817723 3.915582 4.672541 18 C 6.681036 4.387794 4.270128 3.670766 4.346687 19 C 10.394256 8.972028 8.928024 8.919939 9.263367 20 C 7.400224 5.369012 5.282797 4.933537 5.478284 21 C 8.386815 6.411877 6.528320 6.146298 6.769061 22 C 9.268954 7.491996 7.594909 7.344597 7.885189 23 C 9.275364 7.683392 7.629001 7.543364 7.934263 24 C 8.393095 6.839697 6.597907 6.599037 6.872929 25 C 7.414612 5.641206 5.342696 5.237065 5.562497 26 C 3.319228 2.518462 1.525002 2.538021 2.997935 27 C 3.752193 3.588007 2.534612 3.622775 3.664311 28 C 4.416355 4.729798 3.809706 4.770111 4.655283 29 C 4.715292 5.090103 4.354547 5.125932 5.093428 30 C 4.372143 4.400193 3.851721 4.424443 4.634139 31 C 3.676200 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220240 6.637671 7.643382 33 H 1.081055 2.858710 3.601446 4.874310 5.925398 34 H 4.414086 2.665862 1.923668 2.470438 3.065841 35 H 4.906126 2.736191 2.168901 1.093366 2.154239 36 H 8.131676 5.747482 5.877016 4.951739 5.671664 37 H 8.625661 6.564909 6.820666 6.312886 7.046780 38 H 10.104042 8.352747 8.556458 8.275309 8.863567 39 H 8.645995 7.296870 6.939044 7.074734 7.214807 40 H 6.869230 5.155168 4.627072 4.613648 4.791234 41 H 4.047194 3.828713 2.726224 3.862669 3.817599 42 H 5.547982 6.138404 5.438438 6.176504 6.056735 43 H 5.013509 5.081059 4.701134 5.099705 5.346524 44 H 2.717192 1.091096 2.189652 2.811290 4.223431 45 H 3.299522 1.091279 2.177372 2.732897 4.178996 46 H 6.091303 4.227323 2.788577 2.170434 1.092466 47 H 6.849721 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831566 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722659 3.028536 2.502844 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452350 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764669 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756145 10.290468 6.763030 27 C 4.872042 7.236139 6.550308 10.519608 7.365542 28 C 6.126830 8.529491 7.903321 11.853698 8.745299 29 C 6.579275 8.992564 8.553401 12.907272 9.546595 30 C 5.875443 8.224441 7.967940 12.730927 9.097446 31 C 4.534336 6.862809 6.616150 11.491722 7.770020 32 H 6.777437 7.956309 7.073822 8.928140 7.173442 33 H 5.731556 7.623389 7.225590 11.307037 8.092838 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264652 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829007 2.741446 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408062 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784476 4.035270 2.687833 4.592447 2.152612 41 H 4.888046 7.130818 6.269245 9.752853 6.897613 42 H 7.643362 10.059194 9.629651 13.924255 10.616624 43 H 6.521811 8.787463 8.671935 13.627273 9.876283 44 H 3.379920 5.139722 5.008928 9.885366 6.130790 45 H 2.556609 3.927216 3.540226 8.132837 4.485804 46 H 2.766989 4.796158 4.187601 8.573786 5.083952 47 H 2.690427 4.482104 4.395359 9.435848 5.582045 48 H 3.436361 5.706853 5.403198 10.241520 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036409 9.077366 9.031161 7.922454 6.712298 27 C 8.698156 9.605355 9.359123 8.136825 7.052819 28 C 10.081406 10.988576 10.717537 9.473055 8.413678 29 C 10.846753 11.853602 11.708623 10.518447 9.377636 30 C 10.332322 11.439326 11.457360 10.361737 9.131692 31 C 8.978968 10.109975 10.189819 9.146875 7.884995 32 H 7.949172 8.401129 8.133679 7.370262 6.859729 33 H 9.105731 10.072897 10.137748 9.239379 8.180796 34 H 5.103182 5.998807 5.846317 4.729876 3.535697 35 H 6.804416 8.074362 8.403194 7.546277 6.171290 36 H 2.932193 4.252800 5.275707 5.288990 4.291954 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411009 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142708 1.084191 41 H 8.247634 9.040203 8.662876 7.388812 6.406132 42 H 11.923820 12.919564 12.745510 11.534627 10.415811 43 H 11.065119 12.224321 12.325102 11.275029 10.012268 44 H 7.095269 8.254006 8.567331 7.791149 6.554781 45 H 5.426139 6.526782 6.825723 6.107329 4.917491 46 H 6.440711 7.428297 7.307530 6.150612 4.920039 47 H 6.779501 7.936287 8.091792 7.127090 5.814734 48 H 7.831961 8.934997 8.935010 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627682 5.616309 6.436167 7.197862 7.207464 33 H 3.174488 3.708118 4.121999 4.109867 3.623786 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002116 5.059884 4.106798 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340709 9.143877 10.514500 11.166424 10.527503 38 H 10.055686 10.629341 12.014929 12.850690 12.390305 39 H 8.144614 8.173955 9.455468 10.593037 10.578328 40 H 5.893417 6.117280 7.455137 8.467775 8.313758 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745723 3.997024 4.937800 4.995696 4.060040 45 H 3.463041 4.490921 5.717378 6.142556 5.438063 46 H 3.324187 3.653421 4.731945 5.436459 5.219784 47 H 4.007328 4.726413 5.637023 5.956951 5.402401 48 H 2.666402 3.192198 3.926336 4.232137 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471655 0.000000 33 H 3.117152 4.163190 0.000000 34 H 4.434957 5.040866 4.990972 0.000000 35 H 2.835395 7.123701 4.775454 3.474626 0.000000 36 H 7.860973 8.761030 8.544514 5.215982 5.207848 37 H 9.150422 8.404523 9.278437 5.631523 6.818154 38 H 11.044719 9.156196 10.910968 7.022287 8.942660 39 H 9.441129 7.424230 9.518230 5.019146 8.084076 40 H 7.126801 6.495382 7.597759 2.752138 5.630500 41 H 3.369654 5.280601 4.270447 3.172604 4.523829 42 H 3.390749 7.979059 4.876948 6.933497 6.066671 43 H 2.136507 7.995560 4.120277 6.556898 4.579148 44 H 2.813150 5.156261 2.673817 3.644903 2.556492 45 H 4.109437 4.603041 3.785240 2.558524 3.022958 46 H 4.246895 7.426851 6.270567 2.645869 3.063030 47 H 4.426082 8.601691 6.839904 3.874084 2.512167 48 H 3.062229 7.887428 5.749515 3.741713 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312221 0.000000 38 H 4.712208 2.456503 0.000000 39 H 6.302924 4.960189 4.306942 0.000000 40 H 4.764162 4.301302 4.959133 2.472259 0.000000 41 H 8.207849 8.804073 10.085915 7.324336 5.425833 42 H 11.096135 12.249473 13.922035 11.567603 9.485607 43 H 9.734722 11.177344 13.144212 11.543631 9.235734 44 H 6.030624 7.107215 9.061280 8.306281 6.113505 45 H 4.832594 5.528717 7.345056 6.678551 4.606698 46 H 5.807077 6.876327 8.453218 6.377306 4.041493 47 H 5.372212 6.965030 8.865001 7.545762 5.158416 48 H 6.702999 8.111940 9.924034 8.087211 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482285 5.996117 4.538619 0.000000 45 H 4.566524 7.201921 6.089779 1.771802 0.000000 46 H 3.494515 6.390571 6.054328 4.766693 4.410515 47 H 4.896103 6.869987 5.981360 4.904991 4.824707 48 H 3.557331 5.128209 4.538726 4.413890 4.739013 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668592774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000003 -0.000005 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3160 1680. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1618 1399. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000038 0.000000707 0.000000288 2 9 0.000000317 0.000001101 0.000000674 3 9 -0.000000454 0.000000343 -0.000000113 4 8 -0.000000115 -0.000000046 -0.000000089 5 7 0.000000684 -0.000000047 0.000000326 6 7 0.000000806 -0.000000610 0.000000283 7 7 0.000000968 -0.000000563 0.000000426 8 7 -0.000000206 0.000000046 -0.000000126 9 7 -0.000000375 -0.000002084 -0.000001113 10 6 0.000000954 -0.000000760 0.000000201 11 6 0.000000981 -0.000000111 0.000000383 12 6 0.000000471 0.000000113 0.000000359 13 6 -0.000000014 0.000000311 0.000000130 14 6 -0.000000162 0.000000676 0.000000210 15 6 -0.000000662 0.000000796 -0.000000031 16 6 -0.000000178 0.000000450 0.000000086 17 6 -0.000000013 0.000000326 0.000000132 18 6 -0.000000152 -0.000000086 -0.000000058 19 6 -0.000000548 -0.000001605 -0.000001135 20 6 -0.000000178 -0.000000465 -0.000000325 21 6 -0.000000044 -0.000000705 -0.000000272 22 6 0.000000005 -0.000001073 -0.000000555 23 6 -0.000000235 -0.000001343 -0.000000711 24 6 -0.000000471 -0.000001168 -0.000000642 25 6 -0.000000345 -0.000000694 -0.000000537 26 6 -0.000000027 0.000000530 0.000000216 27 6 -0.000000216 0.000000341 0.000000014 28 6 -0.000000262 0.000000528 0.000000078 29 6 -0.000000117 0.000000901 0.000000331 30 6 0.000000083 0.000001094 0.000000517 31 6 0.000000119 0.000000920 0.000000489 32 1 0.000001017 -0.000001144 0.000000113 33 1 0.000000925 0.000000183 0.000000647 34 1 -0.000000175 -0.000000112 -0.000000179 35 1 -0.000000015 0.000000952 0.000000410 36 1 0.000000024 0.000000303 0.000000151 37 1 0.000000117 -0.000000449 -0.000000125 38 1 0.000000014 -0.000001159 -0.000000523 39 1 -0.000000646 -0.000001329 -0.000000966 40 1 -0.000000525 -0.000000622 -0.000000590 41 1 -0.000000332 0.000000052 -0.000000179 42 1 -0.000000158 0.000001043 0.000000368 43 1 0.000000200 0.000001389 0.000000727 44 1 0.000000665 0.000000497 0.000000589 45 1 0.000000526 0.000000003 0.000000344 46 1 -0.000000807 0.000000541 -0.000000245 47 1 -0.000000792 0.000001040 -0.000000008 48 1 -0.000000694 0.000000991 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000027 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= 4.68D-11 DEPred=-1.24D-11 R=-3.78D+00 Trust test=-3.78D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00263 0.00303 0.00400 0.00475 Eigenvalues --- 0.00800 0.00946 0.01216 0.01401 0.01624 Eigenvalues --- 0.01796 0.01914 0.02044 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02170 0.02177 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02221 0.02229 Eigenvalues --- 0.02237 0.02253 0.02264 0.02297 0.02399 Eigenvalues --- 0.02485 0.02500 0.03110 0.04618 0.04624 Eigenvalues --- 0.04905 0.05095 0.05419 0.05539 0.05581 Eigenvalues --- 0.05734 0.06000 0.06573 0.06696 0.07053 Eigenvalues --- 0.07431 0.08534 0.08559 0.09819 0.12592 Eigenvalues --- 0.14912 0.15536 0.15813 0.15882 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16013 Eigenvalues --- 0.16022 0.16092 0.16154 0.16864 0.18441 Eigenvalues --- 0.18848 0.19323 0.20692 0.22022 0.22132 Eigenvalues --- 0.22499 0.22918 0.23129 0.23347 0.23852 Eigenvalues --- 0.24079 0.24612 0.24744 0.24867 0.24971 Eigenvalues --- 0.25071 0.25149 0.25798 0.25961 0.26869 Eigenvalues --- 0.27442 0.29132 0.29438 0.29519 0.31069 Eigenvalues --- 0.32311 0.33521 0.34436 0.34492 0.34532 Eigenvalues --- 0.34624 0.34710 0.34817 0.35195 0.35331 Eigenvalues --- 0.35414 0.35464 0.35469 0.35494 0.35536 Eigenvalues --- 0.35691 0.35923 0.35971 0.36392 0.36770 Eigenvalues --- 0.39736 0.40238 0.40899 0.41788 0.42330 Eigenvalues --- 0.42876 0.44110 0.45368 0.45781 0.46588 Eigenvalues --- 0.46752 0.46817 0.47432 0.47566 0.47774 Eigenvalues --- 0.47997 0.48336 0.49209 0.51228 0.51754 Eigenvalues --- 0.52267 0.53641 0.54317 0.56052 0.59244 Eigenvalues --- 0.62968 0.67513 1.25883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.63982455D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90108146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 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2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 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0.00000 0.00000 0.00683 D84 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 -0.00000 -0.00000 -3.11696 D88 0.01524 0.00000 0.00000 -0.00000 -0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13163 -0.00000 0.00000 -0.00000 -0.00000 -3.13163 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.783907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979455 6.699207 2 9 0 -1.993402 10.817127 2.790039 3 9 0 2.391264 9.345372 -0.041540 4 8 0 1.083787 8.428272 4.480477 5 7 0 1.110911 11.214488 5.090747 6 7 0 2.125426 10.941175 5.939226 7 7 0 2.681416 12.650976 4.565659 8 7 0 -0.489312 7.380100 6.492296 9 7 0 3.766262 4.199816 11.972362 10 6 0 3.039722 11.827383 5.584470 11 6 0 1.459919 12.231520 4.281598 12 6 0 -0.109713 10.439033 5.114133 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352516 8.344481 4.379647 15 6 0 -1.369695 7.119350 3.455901 16 6 0 -1.475287 7.895657 5.810216 17 6 0 -2.183639 7.277669 8.054280 18 6 0 -0.864018 7.030417 7.772158 19 6 0 2.981161 4.681872 11.262223 20 6 0 0.123652 6.433701 8.681931 21 6 0 -0.110552 6.362965 10.063670 22 6 0 0.820050 5.787117 10.912868 23 6 0 2.016337 5.273733 10.389945 24 6 0 2.265911 5.345685 9.012303 25 6 0 1.325492 5.920941 8.171952 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188316 9.284864 1.974578 28 6 0 1.302961 9.709542 0.659565 29 6 0 0.339080 10.493224 0.044144 30 6 0 -0.779463 10.860585 0.785689 31 6 0 -0.891986 10.436118 2.099957 32 1 0 3.997214 11.884357 6.085033 33 1 0 0.802062 12.631995 3.522965 34 1 0 0.898581 7.980671 5.330049 35 1 0 -2.210882 8.979386 4.143952 36 1 0 -2.733833 7.070027 8.960854 37 1 0 -1.020632 6.776389 10.485668 38 1 0 0.630881 5.739874 11.979840 39 1 0 3.190862 4.948643 8.607867 40 1 0 1.513987 5.969777 7.105390 41 1 0 1.960975 8.672123 2.421676 42 1 0 0.462189 10.806227 -0.986530 43 1 0 -1.566010 11.471818 0.357064 44 1 0 -0.941695 11.087879 4.836110 45 1 0 -0.251802 10.115165 6.146513 46 1 0 -0.489967 6.497023 3.635543 47 1 0 -2.265050 6.519389 3.637531 48 1 0 -1.371430 7.427331 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927362 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639042 4.246564 4.795749 0.000000 5 N 5.446970 3.884316 5.610105 2.852397 0.000000 6 N 5.938569 5.186281 6.195710 3.086687 1.350502 7 N 7.632987 5.326327 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406148 2.760566 4.384927 9 N 9.349230 12.699512 13.141583 9.011318 10.179054 10 C 7.218833 5.844810 6.183273 4.074118 2.083198 11 C 6.596134 4.018791 5.280793 3.826973 1.345691 12 C 4.088685 3.015402 5.833691 2.422628 1.446306 13 C 4.036798 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715551 3.808666 5.597506 2.963546 5.059277 16 C 1.737233 4.233781 7.162049 2.932703 4.268571 17 C 1.714640 6.346352 9.526145 4.977151 5.927490 18 C 2.543228 6.358945 8.775520 4.072236 5.347594 19 C 8.188872 11.582984 12.242192 7.976692 9.179325 20 C 3.982868 7.642691 9.472003 4.748935 6.060297 21 C 4.699279 8.734437 10.829086 6.071571 7.054020 22 C 6.073835 9.959762 11.624497 6.958513 7.964800 23 C 6.764681 10.225742 11.204227 6.763326 8.012107 24 C 6.297184 9.316383 9.898752 5.606889 7.152305 25 C 4.981851 7.997042 8.962369 4.469017 6.128744 26 C 5.267949 2.374889 3.627073 2.359808 3.018254 27 C 6.424964 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155982 30 C 6.931755 2.343705 3.610220 4.799928 4.715113 31 C 5.611384 1.354436 4.068841 3.688089 3.682700 32 H 8.006528 6.919787 6.823520 4.796581 3.125392 33 H 6.777090 3.412557 5.102269 4.320588 2.136037 34 H 4.099452 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257269 10.605985 6.040930 6.851010 37 H 4.423468 8.746231 11.360582 6.574163 7.303791 38 H 6.770124 10.822098 12.673284 7.979539 8.812572 39 H 7.122448 9.755143 9.735647 5.795078 7.480450 40 H 4.926393 7.377047 7.952538 3.622076 5.632783 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374135 2.555514 4.510065 5.769501 5.444253 44 H 4.150796 2.316420 6.159255 3.361929 2.072212 45 H 3.497247 3.846016 6.772768 2.721228 2.044539 46 H 4.208535 4.651719 5.471337 2.630654 5.189885 47 H 3.463559 4.388916 6.572899 3.945770 5.962625 48 H 4.611350 3.467550 4.882064 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452414 6.445741 0.000000 9 N 9.194400 11.289741 7.632512 0.000000 10 C 1.321800 1.358184 5.749483 9.975610 0.000000 11 C 2.203547 1.322380 5.676528 11.356731 2.087242 12 C 2.434906 3.603320 3.376463 10.049195 3.473856 13 C 3.298018 4.422621 2.970500 10.011736 4.295825 14 C 4.612069 5.903652 2.477587 10.051341 5.733581 15 C 5.743615 6.945643 3.172186 10.364933 6.792594 16 C 4.717728 6.437404 1.305059 8.894106 5.991222 17 C 6.038441 8.044357 2.306736 7.760533 7.354139 18 C 5.252660 7.378511 1.378669 6.862472 6.560187 19 C 8.261080 10.413473 6.486665 1.163211 9.126808 20 C 5.643301 7.882915 2.462904 5.393125 6.869464 21 C 6.555199 8.806945 3.732658 4.832392 7.736105 22 C 7.280482 9.532276 4.877856 3.510302 8.354853 23 C 7.206989 9.422757 5.089865 2.592215 8.190863 24 C 6.385377 8.562275 4.252121 3.510843 7.373007 25 C 5.552270 7.754821 2.871220 4.833503 6.672308 26 C 4.023637 4.382613 4.427037 11.345406 4.659530 27 C 4.397723 4.502639 5.181924 11.509092 4.787841 28 C 5.483447 5.080329 6.531409 12.822025 5.635271 29 C 6.176057 5.530510 7.208082 13.915278 6.306240 30 C 5.916402 5.428753 6.690540 13.790254 6.208798 31 C 4.909159 4.873857 5.366007 12.571997 5.434683 32 H 2.101058 2.151168 6.370488 9.683293 1.081943 33 H 3.232411 2.149312 6.169844 12.299611 3.147114 34 H 3.262028 5.057128 1.907289 8.163258 4.409808 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908575 8.932505 3.350790 7.717418 8.207700 37 H 6.921940 9.124825 4.073547 5.635898 8.125316 38 H 8.110253 10.341088 5.835950 3.493201 9.152105 39 H 6.645843 8.713490 4.891963 3.494518 7.515373 40 H 5.142819 7.242343 2.525490 5.647382 6.241202 41 H 4.189128 4.576786 4.923736 10.699355 4.595935 42 H 7.123950 6.257386 8.281096 14.916248 7.131934 43 H 6.713331 6.094532 7.452685 14.704771 6.976028 44 H 3.262762 3.955167 4.085980 10.978906 4.118081 45 H 2.525168 4.187267 2.767048 9.223704 3.752561 46 H 5.647807 6.985265 2.990128 9.638216 6.683544 47 H 6.642760 7.932547 3.470411 10.546400 7.752804 48 H 6.086721 6.954831 4.179224 11.326928 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214520 4.789558 4.817721 3.915582 4.672544 18 C 6.681030 4.387794 4.270128 3.670766 4.346688 19 C 10.394253 8.972035 8.928027 8.919939 9.263364 20 C 7.400219 5.369015 5.282798 4.933537 5.478283 21 C 8.386815 6.411883 6.528323 6.146299 6.769060 22 C 9.268953 7.492003 7.594912 7.344598 7.885187 23 C 9.275360 7.683398 7.629004 7.543364 7.934260 24 C 8.393087 6.839701 6.597908 6.599037 6.872927 25 C 7.414603 5.641208 5.342696 5.237065 5.562495 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752184 3.588006 2.534612 3.622776 3.664313 28 C 4.416348 4.729797 3.809706 4.770112 4.655285 29 C 4.715291 5.090102 4.354547 5.125932 5.093429 30 C 4.372148 4.400193 3.851721 4.424444 4.634139 31 C 3.676205 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220243 6.637671 7.643386 33 H 1.081055 2.858711 3.601438 4.874308 5.925393 34 H 4.414076 2.665863 1.923668 2.470437 3.065841 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131667 5.747475 5.877013 4.951739 5.671668 37 H 8.625664 6.564917 6.820671 6.312888 7.046779 38 H 10.104044 8.352755 8.556462 8.275311 8.863566 39 H 8.645985 7.296873 6.939044 7.074732 7.214804 40 H 6.869217 5.155168 4.627070 4.613646 4.791232 41 H 4.047181 3.828713 2.726224 3.862670 3.817602 42 H 5.547982 6.138403 5.438438 6.176504 6.056736 43 H 5.013518 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732893 4.178994 46 H 6.091297 4.227324 2.788578 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290470 6.763031 27 C 4.872042 7.236138 6.550308 10.519609 7.365542 28 C 6.126830 8.529490 7.903322 11.853699 8.745299 29 C 6.579276 8.992563 8.553402 12.907273 9.546596 30 C 5.875443 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777428 7.956285 7.073804 8.928127 7.173424 33 H 5.731556 7.623387 7.225589 11.307035 8.092837 34 H 2.423435 4.173216 3.158106 7.099993 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163398 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187462 5.883543 4.634031 2.675957 3.408616 40 H 3.784474 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752853 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521812 8.787462 8.671935 13.627275 9.876284 44 H 3.379924 5.139723 5.008933 9.885376 6.130797 45 H 2.556605 3.927207 3.540226 8.132847 4.485809 46 H 2.766990 4.796162 4.187601 8.573783 5.083952 47 H 2.690427 4.482108 4.395359 9.435843 5.582043 48 H 3.436362 5.706855 5.403198 10.241518 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036411 9.077369 9.031163 7.922455 6.712298 27 C 8.698158 9.605356 9.359123 8.136825 7.052818 28 C 10.081408 10.988578 10.717537 9.473054 8.413677 29 C 10.846756 11.853604 11.708624 10.518447 9.377635 30 C 10.332325 11.439329 11.457362 10.361737 9.131692 31 C 8.978971 10.109978 10.189821 9.146876 7.884995 32 H 7.949155 8.401113 8.133664 7.370248 6.859713 33 H 9.105735 10.072901 10.137746 9.239372 8.180788 34 H 5.103184 5.998809 5.846318 4.729877 3.535697 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932191 4.252799 5.275708 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142708 1.084191 41 H 8.247636 9.040205 8.662876 7.388812 6.406131 42 H 11.923822 12.919566 12.745511 11.534626 10.415810 43 H 11.065123 12.224324 12.325104 11.275030 10.012267 44 H 7.095280 8.254018 8.567341 7.791156 6.554787 45 H 5.426147 6.526791 6.825733 6.107337 4.917496 46 H 6.440710 7.428295 7.307527 6.150609 4.920038 47 H 6.779498 7.936283 8.091788 7.127087 5.814732 48 H 7.831961 8.934995 8.935008 7.822206 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627694 5.616326 6.436189 7.197885 7.207483 33 H 3.174477 3.708096 4.121976 4.109853 3.623782 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302181 8.312449 9.600737 10.033384 9.220694 37 H 8.340713 9.143881 10.514503 11.166428 10.527507 38 H 10.055689 10.629344 12.014932 12.850693 12.390309 39 H 8.144614 8.173954 9.455466 10.593035 10.578327 40 H 5.893415 6.117278 7.455135 8.467773 8.313755 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324187 3.653423 4.731947 5.436459 5.219784 47 H 4.007328 4.726415 5.637026 5.956953 5.402402 48 H 2.666403 3.192201 3.926339 4.232139 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471670 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040863 4.990960 0.000000 35 H 2.835396 7.123701 4.775459 3.474625 0.000000 36 H 7.860971 8.761000 8.544511 5.215980 5.207847 37 H 9.150427 8.404505 9.278446 5.631525 6.818156 38 H 11.044723 9.156179 10.910974 7.022289 8.942661 39 H 9.441129 7.424219 9.518218 5.019147 8.084075 40 H 7.126798 6.495368 7.597746 2.752136 5.630498 41 H 3.369654 5.280616 4.270421 3.172605 4.523830 42 H 3.390749 7.979084 4.876934 6.933497 6.066672 43 H 2.136507 7.995579 4.120280 6.556898 4.579148 44 H 2.813146 5.156259 2.673823 3.644905 2.556494 45 H 4.109435 4.603038 3.785243 2.558527 3.022952 46 H 4.246894 7.426855 6.270557 2.645870 3.063030 47 H 4.426082 8.601692 6.839901 3.874084 2.512167 48 H 3.062229 7.887437 5.749508 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712206 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804076 10.085917 7.324335 5.425831 42 H 11.096134 12.249477 13.922038 11.567601 9.485604 43 H 9.734720 11.177349 13.144217 11.543630 9.235732 44 H 6.030623 7.107228 9.061293 8.306286 6.113507 45 H 4.832583 5.528724 7.345066 6.678558 4.606701 46 H 5.807082 6.876327 8.453216 6.377303 4.041492 47 H 5.372218 6.965028 8.864997 7.545758 5.158414 48 H 6.703002 8.111940 9.924033 8.087208 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566526 7.201920 6.089776 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766695 4.410515 47 H 4.896106 6.869989 5.981360 4.904993 4.824703 48 H 3.557335 5.128210 4.538726 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669698624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000009 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000035 0.000000715 0.000000348 2 9 0.000000310 0.000001111 0.000000661 3 9 -0.000000451 0.000000330 -0.000000120 4 8 -0.000000169 -0.000000018 -0.000000152 5 7 0.000000743 -0.000000137 0.000000349 6 7 0.000000721 -0.000000599 0.000000190 7 7 0.000001011 -0.000000451 0.000000277 8 7 -0.000000133 0.000000020 -0.000000024 9 7 -0.000000395 -0.000002068 -0.000001134 10 6 0.000000930 -0.000000862 0.000000271 11 6 0.000000886 -0.000000149 0.000000524 12 6 0.000000521 0.000000208 0.000000341 13 6 0.000000100 0.000000339 0.000000197 14 6 -0.000000218 0.000000561 0.000000154 15 6 -0.000000655 0.000000853 -0.000000018 16 6 -0.000000189 0.000000522 0.000000143 17 6 0.000000002 0.000000296 0.000000042 18 6 -0.000000127 -0.000000046 -0.000000093 19 6 -0.000000328 -0.000001737 -0.000000943 20 6 -0.000000215 -0.000000465 -0.000000364 21 6 -0.000000051 -0.000000633 -0.000000321 22 6 -0.000000144 -0.000001037 -0.000000488 23 6 -0.000000314 -0.000001296 -0.000000740 24 6 -0.000000452 -0.000001121 -0.000000849 25 6 -0.000000398 -0.000000738 -0.000000567 26 6 -0.000000006 0.000000519 0.000000233 27 6 -0.000000209 0.000000332 0.000000021 28 6 -0.000000272 0.000000547 0.000000065 29 6 -0.000000108 0.000000896 0.000000336 30 6 0.000000075 0.000001101 0.000000550 31 6 0.000000109 0.000000925 0.000000426 32 1 0.000001060 -0.000001139 0.000000108 33 1 0.000000948 0.000000183 0.000000662 34 1 -0.000000163 -0.000000166 -0.000000140 35 1 -0.000000038 0.000000946 0.000000396 36 1 0.000000018 0.000000268 0.000000129 37 1 0.000000135 -0.000000472 -0.000000125 38 1 0.000000018 -0.000001180 -0.000000498 39 1 -0.000000610 -0.000001326 -0.000000949 40 1 -0.000000513 -0.000000600 -0.000000560 41 1 -0.000000344 0.000000042 -0.000000169 42 1 -0.000000155 0.000001039 0.000000367 43 1 0.000000201 0.000001390 0.000000731 44 1 0.000000627 0.000000450 0.000000622 45 1 0.000000541 0.000000083 0.000000329 46 1 -0.000000785 0.000000537 -0.000000231 47 1 -0.000000788 0.000001036 -0.000000014 48 1 -0.000000690 0.000000992 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000608 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 0.000000026 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= 1.82D-12 DEPred=-2.78D-12 R=-6.53D-01 Trust test=-6.53D-01 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00260 0.00305 0.00402 0.00491 Eigenvalues --- 0.00800 0.00942 0.01208 0.01409 0.01623 Eigenvalues --- 0.01796 0.01915 0.02043 0.02068 0.02077 Eigenvalues --- 0.02129 0.02140 0.02171 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02221 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02396 Eigenvalues --- 0.02485 0.02500 0.03109 0.04613 0.04622 Eigenvalues --- 0.04886 0.05095 0.05421 0.05539 0.05580 Eigenvalues --- 0.05749 0.05998 0.06552 0.06699 0.07055 Eigenvalues --- 0.07428 0.08534 0.08562 0.09815 0.12596 Eigenvalues --- 0.14942 0.15530 0.15805 0.15875 0.15954 Eigenvalues --- 0.15995 0.16000 0.16001 0.16003 0.16013 Eigenvalues --- 0.16022 0.16093 0.16156 0.16872 0.18417 Eigenvalues --- 0.18818 0.19317 0.20606 0.22016 0.22089 Eigenvalues --- 0.22436 0.22914 0.23115 0.23355 0.23856 Eigenvalues --- 0.24063 0.24628 0.24733 0.24865 0.24971 Eigenvalues --- 0.25071 0.25149 0.25802 0.25971 0.26877 Eigenvalues --- 0.27432 0.29157 0.29439 0.29522 0.31077 Eigenvalues --- 0.32285 0.33529 0.34433 0.34491 0.34529 Eigenvalues --- 0.34615 0.34712 0.34815 0.35202 0.35331 Eigenvalues --- 0.35414 0.35463 0.35468 0.35493 0.35539 Eigenvalues --- 0.35690 0.35920 0.35970 0.36389 0.36776 Eigenvalues --- 0.39729 0.40231 0.40910 0.41785 0.42327 Eigenvalues --- 0.42864 0.44105 0.45368 0.45683 0.46577 Eigenvalues --- 0.46741 0.46817 0.47456 0.47572 0.47782 Eigenvalues --- 0.47999 0.48346 0.49182 0.51118 0.51716 Eigenvalues --- 0.52251 0.53650 0.54300 0.56062 0.59247 Eigenvalues --- 0.62970 0.67550 1.25852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.05178840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90421290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14391 -0.00000 0.00000 -0.00000 -0.00000 2.14391 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10541 A44 2.24932 -0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55477 0.00000 0.00000 0.00000 0.00000 -1.55477 D15 2.58225 0.00000 0.00000 0.00000 0.00000 2.58225 D16 0.54377 0.00000 0.00000 0.00000 0.00000 0.54377 D17 1.55441 0.00000 0.00000 -0.00000 -0.00000 1.55441 D18 -0.59176 -0.00000 0.00000 -0.00000 -0.00000 -0.59176 D19 -2.63024 -0.00000 0.00000 -0.00000 -0.00000 -2.63024 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 0.00000 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3.13966 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 0.00000 0.00000 -0.00000 -0.00000 -3.11696 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01524 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13163 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.696718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979446 6.699204 2 9 0 -1.993399 10.817134 2.790043 3 9 0 2.391258 9.345366 -0.041543 4 8 0 1.083786 8.428268 4.480475 5 7 0 1.110917 11.214484 5.090747 6 7 0 2.125434 10.941167 5.939221 7 7 0 2.681425 12.650967 4.565653 8 7 0 -0.489314 7.380103 6.492298 9 7 0 3.766267 4.199832 11.972367 10 6 0 3.039732 11.827372 5.584462 11 6 0 1.459925 12.231515 4.281596 12 6 0 -0.109709 10.439032 5.114135 13 6 0 -0.053203 9.196320 4.182530 14 6 0 -1.352518 8.344484 4.379649 15 6 0 -1.369700 7.119353 3.455900 16 6 0 -1.475290 7.895657 5.810216 17 6 0 -2.183644 7.277659 8.054277 18 6 0 -0.864021 7.030414 7.772157 19 6 0 2.981164 4.681884 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110562 6.362949 10.063668 22 6 0 0.820041 5.787105 10.912867 23 6 0 2.016338 5.273741 10.389948 24 6 0 2.265920 5.345709 9.012308 25 6 0 1.325500 5.920961 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284861 1.974577 28 6 0 1.302958 9.709540 0.659564 29 6 0 0.339078 10.493226 0.044145 30 6 0 -0.779463 10.860590 0.785692 31 6 0 -0.891985 10.436122 2.099960 32 1 0 3.997227 11.884343 6.085021 33 1 0 0.802066 12.631993 3.522967 34 1 0 0.898580 7.980669 5.330048 35 1 0 -2.210883 8.979391 4.143955 36 1 0 -2.733840 7.070012 8.960848 37 1 0 -1.020651 6.776356 10.485664 38 1 0 0.630865 5.739848 11.979837 39 1 0 3.190880 4.948683 8.607875 40 1 0 1.514002 5.969809 7.105395 41 1 0 1.960970 8.672117 2.421674 42 1 0 0.462187 10.806228 -0.986529 43 1 0 -1.566009 11.471826 0.357068 44 1 0 -0.941690 11.087880 4.836115 45 1 0 -0.251795 10.115163 6.146515 46 1 0 -0.489973 6.497025 3.635541 47 1 0 -2.265056 6.519394 3.637531 48 1 0 -1.371436 7.427336 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927367 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446981 3.884315 5.610104 2.852397 0.000000 6 N 5.938581 5.186279 6.195707 3.086686 1.350502 7 N 7.632998 5.326323 5.677803 4.515628 2.192191 8 N 2.556053 5.270877 7.406148 2.760565 4.384924 9 N 9.349231 12.699508 13.141583 9.011316 10.179043 10 C 7.218846 5.844807 6.183268 4.074116 2.083198 11 C 6.596144 4.018788 5.280793 3.826973 1.345691 12 C 4.088695 3.015403 5.833691 2.422628 1.446305 13 C 4.036802 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597503 2.963546 5.059276 16 C 1.737233 4.233782 7.162048 2.932704 4.268573 17 C 1.714640 6.346356 9.526145 4.977154 5.927498 18 C 2.543228 6.358947 8.775520 4.072237 5.347596 19 C 8.188872 11.582981 12.242192 7.976690 9.179316 20 C 3.982868 7.642690 9.472002 4.748935 6.060296 21 C 4.699279 8.734441 10.829090 6.071577 7.054031 22 C 6.073834 9.959764 11.624501 6.958518 7.964806 23 C 6.764682 10.225740 11.204227 6.763325 8.012100 24 C 6.297185 9.316377 9.898746 5.606882 7.152286 25 C 4.981852 7.997036 8.962363 4.469009 6.128726 26 C 5.267951 2.374889 3.627073 2.359807 3.018253 27 C 6.424965 3.624381 2.348506 2.650321 3.666053 28 C 7.595394 4.078195 1.344831 4.035970 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155981 30 C 6.931758 2.343705 3.610220 4.799928 4.715111 31 C 5.611388 1.354436 4.068841 3.688089 3.682699 32 H 8.006541 6.919784 6.823513 4.796578 3.125392 33 H 6.777099 3.412553 5.102271 4.320589 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249602 35 H 2.845804 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257273 10.605984 6.040932 6.851021 37 H 4.423467 8.746239 11.360590 6.574174 7.303814 38 H 6.770123 10.822102 12.673291 7.979547 8.812585 39 H 7.122449 9.755133 9.735637 5.795065 7.480421 40 H 4.926395 7.377038 7.952527 3.622059 5.632752 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877504 4.504722 2.597775 5.994098 6.125423 43 H 7.374138 2.555514 4.510065 5.769501 5.444251 44 H 4.150804 2.316421 6.159257 3.361929 2.072212 45 H 3.497260 3.846018 6.772768 2.721228 2.044539 46 H 4.208530 4.651720 5.471332 2.630652 5.189884 47 H 3.463550 4.388918 6.572896 3.945769 5.962625 48 H 4.611345 3.467550 4.882061 3.365591 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194388 11.289729 7.632512 0.000000 10 C 1.321800 1.358184 5.749481 9.975598 0.000000 11 C 2.203547 1.322380 5.676525 11.356720 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298016 4.422619 2.970499 10.011733 4.295823 14 C 4.612069 5.903651 2.477587 10.051341 5.733581 15 C 5.743614 6.945640 3.172188 10.364939 6.792592 16 C 4.717731 6.437405 1.305059 8.894107 5.991224 17 C 6.038453 8.044367 2.306736 7.760534 7.354151 18 C 5.252665 7.378514 1.378669 6.862472 6.560191 19 C 8.261070 10.413464 6.486665 1.163211 9.126798 20 C 5.643301 7.882915 2.462903 5.393125 6.869464 21 C 6.555213 8.806959 3.732659 4.832392 7.736121 22 C 7.280492 9.532286 4.877856 3.510303 8.354864 23 C 7.206982 9.422750 5.089865 2.592215 8.190855 24 C 6.385354 8.562253 4.252120 3.510843 7.372982 25 C 5.552249 7.754801 2.871219 4.833503 6.672287 26 C 4.023634 4.382610 4.427036 11.345403 4.659527 27 C 4.397720 4.502635 5.181924 11.509090 4.787837 28 C 5.483443 5.080325 6.531408 12.822023 5.635265 29 C 6.176054 5.530504 7.208082 13.915276 6.306234 30 C 5.916399 5.428747 6.690540 13.790252 6.208793 31 C 4.909156 4.873853 5.366007 12.571994 5.434679 32 H 2.101058 2.151169 6.370486 9.683279 1.081943 33 H 3.232411 2.149312 6.169841 12.299601 3.147114 34 H 3.262026 5.057126 1.907289 8.163256 4.409806 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908590 8.932519 3.350790 7.717419 8.207715 37 H 6.921968 9.124853 4.073549 5.635898 8.125346 38 H 8.110271 10.341106 5.835951 3.493201 9.152126 39 H 6.645807 8.713454 4.891962 3.494518 7.515333 40 H 5.142782 7.242309 2.525488 5.647382 6.241164 41 H 4.189125 4.576784 4.923735 10.699353 4.595932 42 H 7.123946 6.257380 8.281095 14.916246 7.131928 43 H 6.713328 6.094526 7.452685 14.704768 6.976023 44 H 3.262762 3.955168 4.085975 10.978895 4.118082 45 H 2.525168 4.187267 2.767044 9.223693 3.752561 46 H 5.647804 6.985261 2.990132 9.638223 6.683540 47 H 6.642760 7.932545 3.470414 10.546407 7.752802 48 H 6.086719 6.954827 4.179226 11.326934 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214528 4.789564 4.817724 3.915582 4.672540 18 C 6.681033 4.387795 4.270128 3.670766 4.346688 19 C 10.394243 8.972027 8.928024 8.919939 9.263369 20 C 7.400218 5.369013 5.282797 4.933537 5.478285 21 C 8.386826 6.411890 6.528328 6.146300 6.769060 22 C 9.268960 7.492006 7.594915 7.344599 7.885189 23 C 9.275353 7.683392 7.629001 7.543365 7.934265 24 C 8.393068 6.839686 6.597901 6.599036 6.872934 25 C 7.414585 5.641193 5.342688 5.237064 5.562502 26 C 3.319223 2.518462 1.525002 2.538021 2.997935 27 C 3.752183 3.588007 2.534612 3.622775 3.664310 28 C 4.416347 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093428 30 C 4.372144 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637670 7.643383 33 H 1.081055 2.858711 3.601438 4.874307 5.925391 34 H 4.414075 2.665861 1.923668 2.470438 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154240 36 H 8.131678 5.747483 5.877016 4.951739 5.671663 37 H 8.625687 6.564932 6.820680 6.312890 7.046777 38 H 10.104058 8.352762 8.556468 8.275312 8.863565 39 H 8.645954 7.296851 6.939032 7.074731 7.214814 40 H 6.869187 5.155144 4.627056 4.613644 4.791242 41 H 4.047181 3.828713 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056735 43 H 5.013514 5.081059 4.701135 5.099706 5.346524 44 H 2.717196 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091278 2.177372 2.732895 4.178995 46 H 6.091295 4.227323 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403232 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545474 4.944581 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290467 6.763031 27 C 4.872042 7.236138 6.550308 10.519608 7.365542 28 C 6.126830 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992564 8.553402 12.907272 9.546596 30 C 5.875444 8.224442 7.967941 12.730926 9.097447 31 C 4.534336 6.862810 6.616151 11.491722 7.770021 32 H 6.777431 7.956298 7.073810 8.928116 7.173426 33 H 5.731556 7.623394 7.225590 11.307026 8.092835 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607629 2.940736 37 H 4.829011 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187461 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035274 2.687833 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059195 9.629652 13.924254 10.616625 43 H 6.521812 8.787464 8.671936 13.627273 9.876284 44 H 3.379924 5.139727 5.008932 9.885366 6.130793 45 H 2.556608 3.927216 3.540227 8.132837 4.485806 46 H 2.766990 4.796159 4.187602 8.573790 5.083955 47 H 2.690426 4.482102 4.395358 9.435849 5.582045 48 H 3.436362 5.706852 5.403198 10.241523 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077372 9.031161 7.922448 6.712291 27 C 8.698163 9.605360 9.359122 8.136818 7.052811 28 C 10.081412 10.988581 10.717537 9.473049 8.413672 29 C 10.846760 11.853607 11.708623 10.518441 9.377630 30 C 10.332329 11.439332 11.457360 10.361731 9.131686 31 C 8.978976 10.109981 10.189819 9.146870 7.884989 32 H 7.949173 8.401126 8.133657 7.370221 6.859690 33 H 9.105744 10.072906 10.137739 9.239354 8.180772 34 H 5.103189 5.998813 5.846317 4.729870 3.535689 35 H 6.804419 8.074364 8.403194 7.546275 6.171287 36 H 2.932189 4.252798 5.275709 5.288995 4.291958 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142708 1.084191 41 H 8.247640 9.040208 8.662876 7.388805 6.406124 42 H 11.923826 12.919570 12.745510 11.534620 10.415805 43 H 11.065126 12.224327 12.325102 11.275024 10.012262 44 H 7.095284 8.254018 8.567333 7.791141 6.554772 45 H 5.426153 6.526793 6.825725 6.107319 4.917479 46 H 6.440710 7.428297 7.307533 6.150619 4.920047 47 H 6.779495 7.936282 8.091794 7.127097 5.814742 48 H 7.831961 8.934997 8.935012 7.822213 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627690 5.616320 6.436182 7.197878 7.207477 33 H 3.174476 3.708097 4.121977 4.109852 3.623779 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312449 9.600737 10.033385 9.220697 37 H 8.340722 9.143889 10.514512 11.166436 10.527516 38 H 10.055695 10.629350 12.014938 12.850699 12.390314 39 H 8.144603 8.173943 9.455456 10.593025 10.578317 40 H 5.893403 6.117265 7.455123 8.467762 8.313745 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745723 3.997022 4.937798 4.995694 4.060038 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324185 3.653419 4.731943 5.436457 5.219783 47 H 4.007328 4.726413 5.637024 5.956952 5.402402 48 H 2.666402 3.192199 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471665 0.000000 33 H 3.117147 4.163190 0.000000 34 H 4.434957 5.040860 4.990959 0.000000 35 H 2.835396 7.123700 4.775457 3.474626 0.000000 36 H 7.860974 8.761017 8.544520 5.215983 5.207847 37 H 9.150436 8.404539 9.278466 5.631535 6.818159 38 H 11.044728 9.156203 10.910986 7.022296 8.942662 39 H 9.441119 7.424174 9.518191 5.019135 8.084072 40 H 7.126788 6.495327 7.597719 2.752119 5.630495 41 H 3.369654 5.280610 4.270424 3.172604 4.523829 42 H 3.390749 7.979076 4.876934 6.933497 6.066672 43 H 2.136507 7.995574 4.120276 6.556898 4.579149 44 H 2.813148 5.156260 2.673824 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558525 3.022954 46 H 4.246893 7.426851 6.270555 2.645871 3.063030 47 H 4.426082 8.601690 6.839900 3.874085 2.512167 48 H 3.062229 7.887433 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712204 2.456502 0.000000 39 H 6.302930 4.960188 4.306942 0.000000 40 H 4.764169 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804085 10.085924 7.324323 5.425817 42 H 11.096135 12.249485 13.922044 11.567592 9.485595 43 H 9.734723 11.177357 13.144222 11.543621 9.235723 44 H 6.030629 7.107241 9.061298 8.306265 6.113485 45 H 4.832594 5.528741 7.345074 6.678534 4.606674 46 H 5.807078 6.876324 8.453217 6.377315 4.041505 47 H 5.372211 6.965020 8.864994 7.545772 5.158431 48 H 6.702998 8.111938 9.924033 8.087217 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538618 0.000000 45 H 4.566525 7.201921 6.089777 1.771802 0.000000 46 H 3.494513 6.390569 6.054327 4.766694 4.410515 47 H 4.896103 6.869988 5.981362 4.904994 4.824705 48 H 3.557332 5.128209 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670965699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000003 -0.000005 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2062 79. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2296 2094. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 2 cycles NFock= 2 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 -0.000000079 0.000000752 0.000000336 2 9 0.000000294 0.000001106 0.000000702 3 9 -0.000000476 0.000000356 -0.000000097 4 8 -0.000000141 -0.000000055 -0.000000101 5 7 0.000000848 -0.000000070 0.000000348 6 7 0.000000653 -0.000000558 0.000000096 7 7 0.000001011 -0.000000394 0.000000272 8 7 -0.000000227 0.000000030 0.000000040 9 7 -0.000000407 -0.000002062 -0.000001145 10 6 0.000000962 -0.000000937 0.000000375 11 6 0.000000820 -0.000000243 0.000000521 12 6 0.000000556 0.000000204 0.000000417 13 6 0.000000043 0.000000307 0.000000169 14 6 -0.000000159 0.000000701 0.000000115 15 6 -0.000000644 0.000000789 -0.000000034 16 6 -0.000000025 0.000000388 0.000000125 17 6 0.000000012 0.000000261 0.000000152 18 6 -0.000000130 -0.000000029 -0.000000231 19 6 -0.000000392 -0.000001706 -0.000000991 20 6 -0.000000204 -0.000000476 -0.000000282 21 6 -0.000000046 -0.000000634 -0.000000358 22 6 -0.000000083 -0.000001045 -0.000000521 23 6 -0.000000283 -0.000001316 -0.000000744 24 6 -0.000000466 -0.000001147 -0.000000775 25 6 -0.000000416 -0.000000723 -0.000000542 26 6 -0.000000073 0.000000534 0.000000235 27 6 -0.000000174 0.000000341 -0.000000024 28 6 -0.000000253 0.000000519 0.000000065 29 6 -0.000000142 0.000000910 0.000000354 30 6 0.000000113 0.000001080 0.000000494 31 6 0.000000133 0.000000922 0.000000437 32 1 0.000001056 -0.000001107 0.000000116 33 1 0.000000939 0.000000196 0.000000627 34 1 -0.000000210 -0.000000122 -0.000000156 35 1 -0.000000051 0.000000962 0.000000383 36 1 0.000000045 0.000000298 0.000000127 37 1 0.000000145 -0.000000442 -0.000000123 38 1 0.000000035 -0.000001165 -0.000000492 39 1 -0.000000629 -0.000001351 -0.000000947 40 1 -0.000000530 -0.000000624 -0.000000564 41 1 -0.000000329 0.000000054 -0.000000175 42 1 -0.000000157 0.000001039 0.000000375 43 1 0.000000202 0.000001382 0.000000737 44 1 0.000000642 0.000000476 0.000000548 45 1 0.000000514 0.000000020 0.000000346 46 1 -0.000000801 0.000000538 -0.000000233 47 1 -0.000000806 0.000001038 -0.000000005 48 1 -0.000000691 0.000001001 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000033 Search for a local minimum. Step number 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= -8.41D-11 DEPred=-2.70D-12 R= 3.12D+01 Trust test= 3.12D+01 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00262 0.00302 0.00400 0.00463 Eigenvalues --- 0.00798 0.00949 0.01221 0.01404 0.01623 Eigenvalues --- 0.01796 0.01914 0.02042 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02170 0.02177 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02221 0.02229 Eigenvalues --- 0.02237 0.02253 0.02264 0.02298 0.02399 Eigenvalues --- 0.02486 0.02500 0.03113 0.04619 0.04630 Eigenvalues --- 0.04911 0.05092 0.05417 0.05538 0.05581 Eigenvalues --- 0.05730 0.06008 0.06595 0.06701 0.07049 Eigenvalues --- 0.07427 0.08540 0.08560 0.09819 0.12596 Eigenvalues --- 0.14924 0.15538 0.15809 0.15896 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16022 0.16095 0.16155 0.16862 0.18458 Eigenvalues --- 0.18875 0.19322 0.20645 0.22021 0.22139 Eigenvalues --- 0.22492 0.22917 0.23125 0.23347 0.23855 Eigenvalues --- 0.24066 0.24620 0.24731 0.24860 0.24969 Eigenvalues --- 0.25071 0.25142 0.25799 0.25973 0.26849 Eigenvalues --- 0.27429 0.29151 0.29440 0.29518 0.31090 Eigenvalues --- 0.32307 0.33531 0.34434 0.34488 0.34529 Eigenvalues --- 0.34624 0.34708 0.34815 0.35224 0.35331 Eigenvalues --- 0.35414 0.35462 0.35468 0.35493 0.35543 Eigenvalues --- 0.35691 0.35926 0.35971 0.36376 0.36781 Eigenvalues --- 0.39728 0.40237 0.40908 0.41787 0.42328 Eigenvalues --- 0.42864 0.44150 0.45368 0.45755 0.46565 Eigenvalues --- 0.46757 0.46817 0.47505 0.47564 0.47797 Eigenvalues --- 0.48003 0.48349 0.49253 0.51099 0.51700 Eigenvalues --- 0.52249 0.53657 0.54287 0.56054 0.59267 Eigenvalues --- 0.62999 0.67566 1.25864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.01597036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89655557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 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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 0.000020 0.000004 NO Predicted change in Energy=-6.269328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979460 6.699208 2 9 0 -1.993404 10.817123 2.790036 3 9 0 2.391268 9.345376 -0.041538 4 8 0 1.083789 8.428275 4.480479 5 7 0 1.110908 11.214491 5.090747 6 7 0 2.125421 10.941180 5.939227 7 7 0 2.681410 12.650982 4.565660 8 7 0 -0.489311 7.380099 6.492296 9 7 0 3.766259 4.199805 11.972360 10 6 0 3.039717 11.827390 5.584472 11 6 0 1.459915 12.231523 4.281597 12 6 0 -0.109715 10.439035 5.114132 13 6 0 -0.053202 9.196322 4.182530 14 6 0 -1.352514 8.344480 4.379647 15 6 0 -1.369691 7.119348 3.455902 16 6 0 -1.475285 7.895657 5.810216 17 6 0 -2.183637 7.277673 8.054282 18 6 0 -0.864017 7.030418 7.772158 19 6 0 2.981158 4.681864 11.262221 20 6 0 0.123653 6.433701 8.681931 21 6 0 -0.110546 6.362975 10.063671 22 6 0 0.820055 5.787125 10.912869 23 6 0 2.016336 5.273728 10.389944 24 6 0 2.265904 5.345670 9.012301 25 6 0 1.325487 5.920928 8.171950 26 6 0 0.071783 9.645977 2.730696 27 6 0 1.188318 9.284867 1.974579 28 6 0 1.302964 9.709544 0.659566 29 6 0 0.339081 10.493224 0.044144 30 6 0 -0.779463 10.860582 0.785688 31 6 0 -0.891986 10.436116 2.099956 32 1 0 3.997208 11.884367 6.085037 33 1 0 0.802058 12.631995 3.522963 34 1 0 0.898582 7.980673 5.330050 35 1 0 -2.210881 8.979384 4.143951 36 1 0 -2.733830 7.070033 8.960856 37 1 0 -1.020620 6.776409 10.485671 38 1 0 0.630891 5.739889 11.979842 39 1 0 3.190851 4.948618 8.607863 40 1 0 1.513977 5.969757 7.105387 41 1 0 1.960978 8.672127 2.421678 42 1 0 0.462191 10.806226 -0.986531 43 1 0 -1.566012 11.471814 0.357061 44 1 0 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6.346351 9.526145 4.977150 5.927486 18 C 2.543228 6.358945 8.775520 4.072236 5.347594 19 C 8.188872 11.582987 12.242193 7.976694 9.179333 20 C 3.982868 7.642692 9.472003 4.748935 6.060299 21 C 4.699280 8.734435 10.829083 6.071568 7.054015 22 C 6.073835 9.959761 11.624495 6.958511 7.964798 23 C 6.764681 10.225744 11.204228 6.763327 8.012113 24 C 6.297184 9.316388 9.898756 5.606894 7.152319 25 C 4.981850 7.997047 8.962372 4.469023 6.128757 26 C 5.267948 2.374889 3.627073 2.359808 3.018254 27 C 6.424964 3.624381 2.348506 2.650322 3.666053 28 C 7.595393 4.078195 1.344831 4.035971 4.683708 29 C 7.844039 3.617364 2.352948 4.949714 5.155982 30 C 6.931754 2.343705 3.610220 4.799928 4.715113 31 C 5.611383 1.354436 4.068841 3.688089 3.682701 32 H 8.006522 6.919788 6.823521 4.796582 3.125392 33 H 6.777086 3.412558 5.102266 4.320588 2.136037 34 H 4.099450 4.781286 5.739729 0.977968 3.249604 35 H 2.845802 2.292960 6.231537 3.357354 4.114172 36 H 2.448625 7.257267 10.605985 6.040928 6.851006 37 H 4.423468 8.746226 11.360577 6.574156 7.303779 38 H 6.770124 10.822095 12.673280 7.979535 8.812565 39 H 7.122447 9.755150 9.735654 5.795086 7.480470 40 H 4.926392 7.377054 7.952545 3.622087 5.632804 41 H 6.561017 4.513738 2.589565 2.251130 3.782877 42 H 8.877502 4.504722 2.597775 5.994099 6.125424 43 H 7.374134 2.555514 4.510064 5.769501 5.444253 44 H 4.150791 2.316420 6.159254 3.361929 2.072212 45 H 3.497241 3.846016 6.772767 2.721228 2.044539 46 H 4.208538 4.651719 5.471339 2.630654 5.189885 47 H 3.463563 4.388915 6.572901 3.945770 5.962625 48 H 4.611352 3.467549 4.882065 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194410 11.289751 7.632512 0.000000 10 C 1.321800 1.358184 5.749485 9.975621 0.000000 11 C 2.203547 1.322380 5.676529 11.356740 2.087242 12 C 2.434906 3.603320 3.376465 10.049202 3.473855 13 C 3.298018 4.422621 2.970501 10.011739 4.295825 14 C 4.612069 5.903652 2.477587 10.051341 5.733581 15 C 5.743615 6.945643 3.172184 10.364930 6.792595 16 C 4.717727 6.437403 1.305059 8.894106 5.991221 17 C 6.038437 8.044353 2.306736 7.760533 7.354135 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261089 10.413483 6.486665 1.163211 9.126818 20 C 5.643304 7.882918 2.462903 5.393125 6.869466 21 C 6.555193 8.806939 3.732656 4.832392 7.736098 22 C 7.280479 9.532274 4.877855 3.510303 8.354850 23 C 7.206997 9.422764 5.089865 2.592215 8.190871 24 C 6.385394 8.562292 4.252121 3.510843 7.373025 25 C 5.552286 7.754836 2.871220 4.833503 6.672325 26 C 4.023637 4.382614 4.427038 11.345408 4.659531 27 C 4.397723 4.502639 5.181925 11.509094 4.787842 28 C 5.483447 5.080329 6.531409 12.822026 5.635271 29 C 6.176058 5.530510 7.208082 13.915280 6.306241 30 C 5.916403 5.428754 6.690541 13.790257 6.208799 31 C 4.909159 4.873858 5.366008 12.572000 5.434684 32 H 2.101059 2.151169 6.370490 9.683305 1.081943 33 H 3.232411 2.149312 6.169845 12.299619 3.147114 34 H 3.262030 5.057130 1.907289 8.163260 4.409810 35 H 5.086766 6.131312 3.322084 10.947811 6.144511 36 H 6.908570 8.932500 3.350790 7.717417 8.207695 37 H 6.921925 9.124810 4.073545 5.635898 8.125300 38 H 8.110245 10.341080 5.835949 3.493201 9.152096 39 H 6.645868 8.713515 4.891964 3.494518 7.515401 40 H 5.142844 7.242367 2.525492 5.647383 6.241228 41 H 4.189128 4.576785 4.923737 10.699356 4.595935 42 H 7.123950 6.257386 8.281096 14.916250 7.131935 43 H 6.713332 6.094533 7.452686 14.704774 6.976030 44 H 3.262762 3.955167 4.085982 10.978912 4.118081 45 H 2.525167 4.187267 2.767051 9.223711 3.752561 46 H 5.647807 6.985266 2.990126 9.638211 6.683545 47 H 6.642760 7.932547 3.470409 10.546395 7.752804 48 H 6.086721 6.954831 4.179223 11.326924 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454522 2.969526 2.522580 1.504341 2.481250 17 C 7.214516 4.789555 4.817720 3.915582 4.672545 18 C 6.681030 4.387795 4.270128 3.670766 4.346687 19 C 10.394261 8.972041 8.928030 8.919939 9.263360 20 C 7.400221 5.369018 5.282799 4.933537 5.478281 21 C 8.386810 6.411880 6.528320 6.146298 6.769060 22 C 9.268951 7.492002 7.594911 7.344597 7.885186 23 C 9.275366 7.683403 7.629006 7.543364 7.934257 24 C 8.393101 6.839712 6.597914 6.599037 6.872922 25 C 7.414616 5.641218 5.342702 5.237065 5.562491 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752183 3.588006 2.534612 3.622776 3.664314 28 C 4.416347 4.729797 3.809706 4.770112 4.655286 29 C 4.715291 5.090102 4.354547 5.125933 5.093430 30 C 4.372148 4.400193 3.851721 4.424444 4.634139 31 C 3.676205 3.114035 2.564715 3.127941 3.614933 32 H 3.132215 4.460769 5.220244 6.637671 7.643387 33 H 1.081055 2.858710 3.601438 4.874308 5.925392 34 H 4.414077 2.665864 1.923668 2.470436 3.065839 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131662 5.747472 5.877012 4.951740 5.671669 37 H 8.625651 6.564907 6.820664 6.312886 7.046780 38 H 10.104037 8.352750 8.556459 8.275310 8.863565 39 H 8.646006 7.296888 6.939052 7.074734 7.214798 40 H 6.869238 5.155184 4.627080 4.613647 4.791225 41 H 4.047179 3.828713 2.726225 3.862671 3.817604 42 H 5.547981 6.138403 5.438438 6.176505 6.056737 43 H 5.013519 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732893 4.178993 46 H 6.091297 4.227324 2.788578 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171270 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610916 5.699265 0.000000 20 C 3.597313 2.535708 1.469438 4.229914 0.000000 21 C 4.722659 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327704 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944578 3.764669 2.452421 2.425324 25 C 4.161930 3.764113 2.486911 3.718374 1.402648 26 C 3.865292 6.247907 5.756145 10.290472 6.763032 27 C 4.872042 7.236138 6.550308 10.519611 7.365543 28 C 6.126831 8.529490 7.903322 11.853700 8.745299 29 C 6.579276 8.992563 8.553402 12.907275 9.546596 30 C 5.875443 8.224439 7.967941 12.730931 9.097448 31 C 4.534336 6.862807 6.616150 11.491726 7.770022 32 H 6.777427 7.956280 7.073804 8.928138 7.173427 33 H 5.731555 7.623384 7.225589 11.307042 8.092839 34 H 2.423434 4.173214 3.158105 7.099995 3.772100 35 H 2.119435 4.264651 4.333174 9.802843 5.702965 36 H 3.491722 1.080603 2.216026 6.607626 2.940735 37 H 4.829008 2.741446 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187463 5.883542 4.634031 2.675957 3.408616 40 H 3.784475 4.035269 2.687832 4.592446 2.152612 41 H 4.888047 7.130818 6.269246 9.752855 6.897614 42 H 7.643362 10.059194 9.629651 13.924257 10.616625 43 H 6.521812 8.787461 8.671935 13.627278 9.876285 44 H 3.379924 5.139720 5.008934 9.885382 6.130800 45 H 2.556604 3.927204 3.540226 8.132854 4.485812 46 H 2.766990 4.796163 4.187600 8.573778 5.083949 47 H 2.690427 4.482110 4.395358 9.435838 5.582041 48 H 3.436362 5.706856 5.403197 10.241515 6.526179 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036409 9.077367 9.031164 7.922460 6.712302 27 C 8.698155 9.605354 9.359125 8.136829 7.052822 28 C 10.081405 10.988576 10.717538 9.473058 8.413681 29 C 10.846753 11.853602 11.708626 10.518451 9.377639 30 C 10.332323 11.439328 11.457364 10.361742 9.131696 31 C 8.978969 10.109977 10.189823 9.146881 7.885000 32 H 7.949147 8.401109 8.133673 7.370268 6.859731 33 H 9.105730 10.072899 10.137751 9.239384 8.180800 34 H 5.103181 5.998807 5.846320 4.729882 3.535702 35 H 6.804417 8.074363 8.403195 7.546278 6.171290 36 H 2.932192 4.252800 5.275707 5.288990 4.291953 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394870 2.142709 1.084191 41 H 8.247633 9.040202 8.662877 7.388816 6.406135 42 H 11.923819 12.919564 12.745512 11.534630 10.415814 43 H 11.065120 12.224323 12.325105 11.275034 10.012271 44 H 7.095277 8.254017 8.567346 7.791166 6.554796 45 H 5.426143 6.526790 6.825739 6.107348 4.917508 46 H 6.440709 7.428293 7.307523 6.150603 4.920032 47 H 6.779499 7.936283 8.091784 7.127079 5.814725 48 H 7.831960 8.934994 8.935005 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616327 6.436190 7.197886 7.207484 33 H 3.174476 3.708094 4.121974 4.109851 3.623781 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106799 36 H 7.302180 8.312448 9.600737 10.033383 9.220694 37 H 8.340707 9.143875 10.514498 11.166423 10.527502 38 H 10.055686 10.629340 12.014928 12.850690 12.390306 39 H 8.144621 8.173961 9.455473 10.593042 10.578334 40 H 5.893423 6.117286 7.455142 8.467779 8.313762 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164582 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324188 3.653424 4.731948 5.436460 5.219785 47 H 4.007329 4.726416 5.637027 5.956953 5.402402 48 H 2.666403 3.192203 3.926340 4.232140 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040865 4.990960 0.000000 35 H 2.835396 7.123701 4.775458 3.474624 0.000000 36 H 7.860970 8.760994 8.544507 5.215978 5.207847 37 H 9.150422 8.404488 9.278435 5.631519 6.818154 38 H 11.044720 9.156169 10.910968 7.022286 8.942661 39 H 9.441136 7.424250 9.518237 5.019155 8.084076 40 H 7.126806 6.495396 7.597764 2.752147 5.630500 41 H 3.369654 5.280617 4.270419 3.172605 4.523831 42 H 3.390749 7.979085 4.876933 6.933497 6.066672 43 H 2.136507 7.995581 4.120280 6.556897 4.579148 44 H 2.813146 5.156259 2.673823 3.644906 2.556494 45 H 4.109435 4.603038 3.785243 2.558528 3.022951 46 H 4.246895 7.426856 6.270557 2.645869 3.063030 47 H 4.426081 8.601693 6.839900 3.874082 2.512166 48 H 3.062229 7.887438 5.749508 3.741712 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712208 2.456503 0.000000 39 H 6.302924 4.960189 4.306942 0.000000 40 H 4.764162 4.301301 4.959132 2.472259 0.000000 41 H 8.207848 8.804070 10.085913 7.324342 5.425840 42 H 11.096134 12.249472 13.922034 11.567608 9.485611 43 H 9.734719 11.177344 13.144214 11.543637 9.235738 44 H 6.030620 7.107219 9.061290 8.306300 6.113522 45 H 4.832579 5.528714 7.345062 6.678574 4.606718 46 H 5.807084 6.876327 8.453215 6.377295 4.041483 47 H 5.372221 6.965032 8.864999 7.545748 5.158403 48 H 6.703004 8.111940 9.924032 8.087203 5.702647 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482282 5.996111 4.538615 0.000000 45 H 4.566526 7.201920 6.089776 1.771802 0.000000 46 H 3.494519 6.390572 6.054328 4.766695 4.410515 47 H 4.896108 6.869990 5.981360 4.904993 4.824703 48 H 3.557336 5.128211 4.538726 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668614499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000006 0.000008 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 885. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2750 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2415 72. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000120 0.000000671 0.000000352 2 9 0.000000357 0.000001094 0.000000627 3 9 -0.000000401 0.000000312 -0.000000163 4 8 -0.000000159 -0.000000033 -0.000000159 5 7 0.000000471 -0.000000340 0.000000444 6 7 0.000000856 -0.000000532 0.000000247 7 7 0.000001223 -0.000000638 0.000000543 8 7 -0.000000198 0.000000115 -0.000000310 9 7 -0.000000425 -0.000002056 -0.000001159 10 6 0.000000916 -0.000000638 0.000000047 11 6 0.000000981 -0.000000027 0.000000464 12 6 0.000000505 0.000000153 0.000000283 13 6 0.000000045 0.000000393 0.000000137 14 6 -0.000000247 0.000000541 0.000000258 15 6 -0.000000658 0.000000882 0.000000009 16 6 -0.000000243 0.000000536 0.000000071 17 6 -0.000000130 0.000000331 0.000000032 18 6 -0.000000128 -0.000000081 0.000000100 19 6 -0.000000380 -0.000001689 -0.000001000 20 6 -0.000000176 -0.000000475 -0.000000368 21 6 -0.000000029 -0.000000658 -0.000000258 22 6 -0.000000048 -0.000001087 -0.000000538 23 6 -0.000000322 -0.000001299 -0.000000706 24 6 -0.000000463 -0.000001123 -0.000000726 25 6 -0.000000369 -0.000000746 -0.000000575 26 6 0.000000049 0.000000521 0.000000188 27 6 -0.000000276 0.000000335 0.000000087 28 6 -0.000000304 0.000000547 0.000000110 29 6 -0.000000057 0.000000894 0.000000278 30 6 0.000000026 0.000001113 0.000000598 31 6 0.000000093 0.000000899 0.000000518 32 1 0.000000965 -0.000001171 0.000000071 33 1 0.000000877 0.000000220 0.000000600 34 1 -0.000000109 -0.000000192 -0.000000117 35 1 -0.000000003 0.000000921 0.000000411 36 1 -0.000000000 0.000000256 0.000000163 37 1 0.000000110 -0.000000476 -0.000000117 38 1 0.000000003 -0.000001182 -0.000000521 39 1 -0.000000610 -0.000001311 -0.000000959 40 1 -0.000000498 -0.000000589 -0.000000592 41 1 -0.000000355 0.000000043 -0.000000174 42 1 -0.000000153 0.000001044 0.000000350 43 1 0.000000188 0.000001404 0.000000716 44 1 0.000000654 0.000000454 0.000000642 45 1 0.000000551 0.000000109 0.000000335 46 1 -0.000000792 0.000000540 -0.000000239 47 1 -0.000000773 0.000001034 -0.000000026 48 1 -0.000000688 0.000000980 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000047 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= 3.96D-11 DEPred=-6.27D-12 R=-6.31D+00 Trust test=-6.31D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00306 0.00401 0.00496 Eigenvalues --- 0.00798 0.00942 0.01205 0.01410 0.01622 Eigenvalues --- 0.01796 0.01915 0.02041 0.02068 0.02076 Eigenvalues --- 0.02129 0.02140 0.02170 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02299 0.02396 Eigenvalues --- 0.02485 0.02501 0.03110 0.04610 0.04621 Eigenvalues --- 0.04879 0.05096 0.05425 0.05540 0.05579 Eigenvalues --- 0.05758 0.05999 0.06553 0.06704 0.07058 Eigenvalues --- 0.07424 0.08527 0.08562 0.09821 0.12595 Eigenvalues --- 0.14948 0.15524 0.15805 0.15873 0.15954 Eigenvalues --- 0.15995 0.16000 0.16001 0.16003 0.16014 Eigenvalues --- 0.16022 0.16095 0.16160 0.16875 0.18390 Eigenvalues --- 0.18789 0.19317 0.20594 0.22011 0.22078 Eigenvalues --- 0.22434 0.22915 0.23096 0.23360 0.23856 Eigenvalues --- 0.24054 0.24623 0.24727 0.24863 0.24971 Eigenvalues --- 0.25070 0.25151 0.25804 0.25969 0.26855 Eigenvalues --- 0.27420 0.29162 0.29439 0.29525 0.31085 Eigenvalues --- 0.32300 0.33540 0.34416 0.34487 0.34527 Eigenvalues --- 0.34597 0.34706 0.34815 0.35215 0.35331 Eigenvalues --- 0.35414 0.35461 0.35468 0.35493 0.35545 Eigenvalues --- 0.35689 0.35936 0.35969 0.36378 0.36789 Eigenvalues --- 0.39722 0.40247 0.40882 0.41785 0.42331 Eigenvalues --- 0.42870 0.44091 0.45366 0.45687 0.46572 Eigenvalues --- 0.46681 0.46817 0.47486 0.47565 0.47800 Eigenvalues --- 0.48001 0.48375 0.49179 0.51048 0.51675 Eigenvalues --- 0.52236 0.53651 0.54277 0.56060 0.59233 Eigenvalues --- 0.63027 0.67518 1.25844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.80122446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90013365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.14391 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14157 D30 0.92938 -0.00000 0.00000 -0.00000 -0.00000 0.92938 D31 3.04390 -0.00000 0.00000 -0.00000 -0.00000 3.04390 D32 -1.12514 -0.00000 0.00000 -0.00000 -0.00000 -1.12514 D33 3.05776 -0.00000 0.00000 -0.00000 -0.00000 3.05776 D34 -1.11090 -0.00000 0.00000 -0.00000 -0.00000 -1.11090 D35 1.00325 0.00000 0.00000 -0.00000 -0.00000 1.00325 D36 -1.13861 0.00000 0.00000 -0.00000 -0.00000 -1.13861 D37 0.97591 0.00000 0.00000 -0.00000 -0.00000 0.97591 D38 3.09006 0.00000 0.00000 -0.00000 -0.00000 3.09006 D39 -1.05801 0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 0.00000 0.00000 -0.00000 -0.00000 3.11581 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 0.00000 0.00000 -0.00000 -0.00000 1.02640 D45 1.00835 -0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D47 -1.08106 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.154601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979444 6.699204 2 9 0 -1.993400 10.817136 2.790043 3 9 0 2.391255 9.345362 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090748 6 7 0 2.125431 10.941166 5.939228 7 7 0 2.681435 12.650957 4.565654 8 7 0 -0.489315 7.380105 6.492298 9 7 0 3.766271 4.199838 11.972366 10 6 0 3.039734 11.827366 5.584468 11 6 0 1.459935 12.231508 4.281594 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344485 4.379649 15 6 0 -1.369703 7.119355 3.455901 16 6 0 -1.475291 7.895658 5.810217 17 6 0 -2.183646 7.277657 8.054277 18 6 0 -0.864022 7.030414 7.772157 19 6 0 2.981166 4.681889 11.262226 20 6 0 0.123650 6.433702 8.681930 21 6 0 -0.110567 6.362939 10.063666 22 6 0 0.820037 5.787096 10.912865 23 6 0 2.016340 5.273745 10.389947 24 6 0 2.265927 5.345724 9.012309 25 6 0 1.325505 5.920974 8.171957 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974577 28 6 0 1.302955 9.709537 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860590 0.785692 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997227 11.884336 6.085031 33 1 0 0.802081 12.631984 3.522959 34 1 0 0.898579 7.980669 5.330048 35 1 0 -2.210885 8.979393 4.143956 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020660 6.776336 10.485662 38 1 0 0.630857 5.739831 11.979834 39 1 0 3.190891 4.948707 8.607876 40 1 0 1.514011 5.969830 7.105398 41 1 0 1.960967 8.672115 2.421673 42 1 0 0.462185 10.806226 -0.986530 43 1 0 -1.566009 11.471827 0.357068 44 1 0 -0.941689 11.087883 4.836113 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489977 6.497027 3.635540 47 1 0 -2.265059 6.519396 3.637532 48 1 0 -1.371440 7.427338 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446983 3.884317 5.610106 2.852394 0.000000 6 N 5.938580 5.186282 6.195715 3.086687 1.350502 7 N 7.633001 5.326328 5.677802 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699507 13.141580 9.011314 10.179037 10 C 7.218845 5.844811 6.183275 4.074114 2.083198 11 C 6.596148 4.018792 5.280788 3.826966 1.345691 12 C 4.088698 3.015402 5.833692 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008584 5.879162 2.439828 3.848516 15 C 3.715545 3.808667 5.597502 2.963546 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268572 17 C 1.714640 6.346358 9.526144 4.977154 5.927499 18 C 2.543228 6.358948 8.775519 4.072237 5.347595 19 C 8.188873 11.582981 12.242189 7.976689 9.179310 20 C 3.982868 7.642691 9.472001 4.748935 6.060293 21 C 4.699279 8.734445 10.829092 6.071580 7.054036 22 C 6.073834 9.959767 11.624503 6.958520 7.964809 23 C 6.764682 10.225739 11.204224 6.763324 8.012095 24 C 6.297186 9.316373 9.898741 5.606877 7.152273 25 C 4.981852 7.997033 8.962358 4.469004 6.128713 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424965 3.624380 2.348506 2.650321 3.666054 28 C 7.595394 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352949 4.949713 5.155983 30 C 6.931759 2.343705 3.610221 4.799927 4.715114 31 C 5.611389 1.354436 4.068842 3.688089 3.682701 32 H 8.006538 6.919788 6.823523 4.796576 3.125392 33 H 6.777106 3.412558 5.102259 4.320580 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249600 35 H 2.845804 2.292963 6.231535 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746247 11.360595 6.574180 7.303826 38 H 6.770122 10.822107 12.673294 7.979550 8.812592 39 H 7.122450 9.755127 9.735629 5.795057 7.480402 40 H 4.926396 7.377031 7.952518 3.622048 5.632732 41 H 6.561016 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150811 2.316420 6.159256 3.361929 2.072212 45 H 3.497261 3.846016 6.772769 2.721229 2.044538 46 H 4.208529 4.651719 5.471330 2.630653 5.189882 47 H 3.463548 4.388918 6.572894 3.945770 5.962625 48 H 4.611344 3.467549 4.882060 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445735 0.000000 9 N 9.194379 11.289715 7.632512 0.000000 10 C 1.321800 1.358184 5.749476 9.975584 0.000000 11 C 2.203547 1.322380 5.676522 11.356711 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298018 4.422617 2.970499 10.011732 4.295823 14 C 4.612069 5.903650 2.477587 10.051341 5.733580 15 C 5.743615 6.945638 3.172189 10.364940 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991222 17 C 6.038449 8.044367 2.306736 7.760535 7.354148 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261061 10.413451 6.486665 1.163211 9.126785 20 C 5.643295 7.882909 2.462904 5.393125 6.869456 21 C 6.555215 8.806962 3.732660 4.832392 7.736121 22 C 7.280492 9.532286 4.877857 3.510302 8.354863 23 C 7.206974 9.422739 5.089866 2.592215 8.190843 24 C 6.385338 8.562232 4.252119 3.510843 7.372961 25 C 5.552233 7.754782 2.871217 4.833503 6.672267 26 C 4.023639 4.382610 4.427036 11.345402 4.659530 27 C 4.397727 4.502634 5.181923 11.509088 4.787841 28 C 5.483451 5.080325 6.531408 12.822021 5.635272 29 C 6.176061 5.530507 7.208081 13.915274 6.306241 30 C 5.916405 5.428752 6.690539 13.790250 6.208799 31 C 4.909161 4.873857 5.366006 12.571993 5.434684 32 H 2.101058 2.151168 6.370480 9.683261 1.081943 33 H 3.232411 2.149312 6.169839 12.299593 3.147114 34 H 3.262025 5.057120 1.907289 8.163254 4.409802 35 H 5.086766 6.131313 3.322083 10.947809 6.144511 36 H 6.908586 8.932520 3.350790 7.717420 8.207713 37 H 6.921977 9.124866 4.073551 5.635897 8.125356 38 H 8.110275 10.341112 5.835952 3.493201 9.152129 39 H 6.645784 8.713424 4.891960 3.494518 7.515304 40 H 5.142758 7.242281 2.525486 5.647382 6.241136 41 H 4.189132 4.576780 4.923734 10.699351 4.595935 42 H 7.123954 6.257383 8.281095 14.916244 7.131936 43 H 6.713333 6.094532 7.452685 14.704767 6.976030 44 H 3.262762 3.955170 4.085978 10.978896 4.118082 45 H 2.525166 4.187268 2.767045 9.223693 3.752560 46 H 5.647805 6.985257 2.990133 9.638225 6.683539 47 H 6.642760 7.932544 3.470414 10.546409 7.752802 48 H 6.086722 6.954826 4.179227 11.326935 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543852 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214531 4.789567 4.817725 3.915582 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394235 8.972026 8.928023 8.919939 9.263370 20 C 7.400215 5.369014 5.282797 4.933538 5.478285 21 C 8.386832 6.411897 6.528331 6.146302 6.769059 22 C 9.268963 7.492011 7.594918 7.344600 7.885188 23 C 9.275346 7.683391 7.629001 7.543365 7.934266 24 C 8.393052 6.839680 6.597896 6.599035 6.872936 25 C 7.414570 5.641187 5.342684 5.237063 5.562504 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752179 3.588007 2.534612 3.622774 3.664309 28 C 4.416343 4.729798 3.809706 4.770111 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665862 1.923668 2.470438 3.065843 35 H 4.906130 2.736190 2.168900 1.093366 2.154240 36 H 8.131681 5.747486 5.877017 4.951739 5.671662 37 H 8.625701 6.564945 6.820687 6.312893 7.046775 38 H 10.104066 8.352771 8.556472 8.275314 8.863564 39 H 8.645931 7.296840 6.939025 7.074729 7.214817 40 H 6.869163 5.155131 4.627047 4.613642 4.791247 41 H 4.047174 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346523 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091290 4.227323 2.788576 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722662 3.028533 2.502845 3.717699 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290466 6.763031 27 C 4.872041 7.236138 6.550308 10.519605 7.365541 28 C 6.126830 8.529491 7.903321 11.853696 8.745298 29 C 6.579276 8.992565 8.553402 12.907270 9.546595 30 C 5.875444 8.224443 7.967942 12.730925 9.097447 31 C 4.534337 6.862811 6.616151 11.491720 7.770021 32 H 6.777427 7.956293 7.073803 8.928099 7.173416 33 H 5.731558 7.623399 7.225591 11.307019 8.092834 34 H 2.423437 4.173218 3.158107 7.099990 3.772100 35 H 2.119435 4.264651 4.333174 9.802841 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634031 2.675957 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269244 9.752850 6.897612 42 H 7.643362 10.059195 9.629651 13.924252 10.616624 43 H 6.521813 8.787466 8.671936 13.627272 9.876284 44 H 3.379927 5.139733 5.008936 9.885367 6.130796 45 H 2.556608 3.927219 3.540229 8.132838 4.485808 46 H 2.766990 4.796158 4.187602 8.573791 5.083956 47 H 2.690426 4.482100 4.395358 9.435850 5.582045 48 H 3.436361 5.706851 5.403198 10.241524 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036419 9.077374 9.031160 7.922444 6.712286 27 C 8.698165 9.605362 9.359121 8.136813 7.052806 28 C 10.081415 10.988583 10.717535 9.473043 8.413667 29 C 10.846763 11.853609 11.708622 10.518436 9.377625 30 C 10.332333 11.439335 11.457360 10.361727 9.131682 31 C 8.978979 10.109984 10.189819 9.146866 7.884985 32 H 7.949171 8.401122 8.133642 7.370197 6.859667 33 H 9.105751 10.072911 10.137734 9.239340 8.180759 34 H 5.103192 5.998814 5.846316 4.729865 3.535683 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932188 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247642 9.040210 8.662873 7.388799 6.406118 42 H 11.923829 12.919572 12.745509 11.534616 10.415801 43 H 11.065130 12.224330 12.325101 11.275020 10.012258 44 H 7.095292 8.254025 8.567334 7.791136 6.554767 45 H 5.426162 6.526800 6.825726 6.107315 4.917474 46 H 6.440710 7.428297 7.307535 6.150622 4.920050 47 H 6.779492 7.936281 8.091795 7.127101 5.814746 48 H 7.831961 8.934997 8.935013 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627694 5.616326 6.436191 7.197887 7.207485 33 H 3.174469 3.708086 4.121966 4.109844 3.623776 34 H 3.195853 3.611654 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302184 8.312449 9.600737 10.033385 9.220698 37 H 8.340728 9.143895 10.514518 11.166442 10.527522 38 H 10.055699 10.629354 12.014942 12.850703 12.390319 39 H 8.144596 8.173935 9.455448 10.593018 10.578310 40 H 5.893394 6.117256 7.455115 8.467754 8.313738 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653417 4.731941 5.436455 5.219781 47 H 4.007327 4.726412 5.637023 5.956951 5.402402 48 H 2.666401 3.192199 3.926336 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775460 3.474626 0.000000 36 H 7.860975 8.761012 8.544527 5.215983 5.207847 37 H 9.150442 8.404546 9.278482 5.631541 6.818162 38 H 11.044733 9.156205 10.910996 7.022299 8.942664 39 H 9.441112 7.424141 9.518169 5.019128 8.084070 40 H 7.126780 6.495297 7.597697 2.752107 5.630493 41 H 3.369654 5.280616 4.270411 3.172603 4.523829 42 H 3.390749 7.979087 4.876927 6.933497 6.066672 43 H 2.136507 7.995582 4.120277 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644905 2.556496 45 H 4.109435 4.603037 3.785245 2.558526 3.022952 46 H 4.246892 7.426850 6.270549 2.645872 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062228 7.887435 5.749502 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712202 2.456502 0.000000 39 H 6.302932 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804089 10.085927 7.324314 5.425807 42 H 11.096136 12.249491 13.922048 11.567584 9.485587 43 H 9.734724 11.177364 13.144227 11.543614 9.235716 44 H 6.030635 7.107255 9.061309 8.306256 6.113475 45 H 4.832596 5.528755 7.345084 6.678525 4.606663 46 H 5.807077 6.876322 8.453216 6.377320 4.041511 47 H 5.372208 6.965015 8.864990 7.545779 5.158438 48 H 6.702997 8.111937 9.924033 8.087220 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771801 0.000000 46 H 3.494511 6.390567 6.054326 4.766695 4.410516 47 H 4.896101 6.869987 5.981361 4.904995 4.824704 48 H 3.557332 5.128208 4.538725 4.413891 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672283582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000012 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2422 2242. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000075 0.000000753 0.000000273 2 9 0.000000301 0.000001103 0.000000694 3 9 -0.000000469 0.000000355 -0.000000110 4 8 -0.000000142 -0.000000059 -0.000000160 5 7 0.000000803 0.000000036 0.000000226 6 7 0.000000804 -0.000000668 0.000000273 7 7 0.000000874 -0.000000502 0.000000301 8 7 -0.000000274 0.000000104 -0.000000023 9 7 -0.000000441 -0.000002046 -0.000001174 10 6 0.000000922 -0.000000875 0.000000270 11 6 0.000000932 -0.000000087 0.000000477 12 6 0.000000456 0.000000069 0.000000408 13 6 0.000000072 0.000000373 0.000000162 14 6 -0.000000155 0.000000677 0.000000195 15 6 -0.000000618 0.000000759 -0.000000044 16 6 -0.000000004 0.000000409 0.000000133 17 6 0.000000031 0.000000291 0.000000115 18 6 -0.000000145 -0.000000113 -0.000000117 19 6 -0.000000276 -0.000001779 -0.000000890 20 6 -0.000000189 -0.000000473 -0.000000278 21 6 -0.000000041 -0.000000643 -0.000000349 22 6 -0.000000077 -0.000001032 -0.000000536 23 6 -0.000000380 -0.000001257 -0.000000789 24 6 -0.000000482 -0.000001140 -0.000000816 25 6 -0.000000374 -0.000000743 -0.000000528 26 6 -0.000000051 0.000000524 0.000000244 27 6 -0.000000182 0.000000355 -0.000000033 28 6 -0.000000269 0.000000507 0.000000111 29 6 -0.000000149 0.000000915 0.000000338 30 6 0.000000121 0.000001087 0.000000466 31 6 0.000000134 0.000000922 0.000000479 32 1 0.000001058 -0.000001122 0.000000133 33 1 0.000000945 0.000000166 0.000000665 34 1 -0.000000251 -0.000000102 -0.000000115 35 1 -0.000000044 0.000000963 0.000000375 36 1 0.000000054 0.000000283 0.000000144 37 1 0.000000129 -0.000000442 -0.000000131 38 1 0.000000036 -0.000001176 -0.000000497 39 1 -0.000000622 -0.000001344 -0.000000940 40 1 -0.000000538 -0.000000619 -0.000000570 41 1 -0.000000326 0.000000059 -0.000000188 42 1 -0.000000158 0.000001039 0.000000379 43 1 0.000000202 0.000001386 0.000000737 44 1 0.000000667 0.000000478 0.000000537 45 1 0.000000525 0.000000033 0.000000370 46 1 -0.000000823 0.000000547 -0.000000243 47 1 -0.000000814 0.000001033 -0.000000009 48 1 -0.000000694 0.000001000 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000034 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= -1.36D-12 DEPred=-1.15D-11 R= 1.18D-01 Trust test= 1.18D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00260 0.00304 0.00401 0.00476 Eigenvalues --- 0.00800 0.00944 0.01214 0.01405 0.01624 Eigenvalues --- 0.01796 0.01915 0.02041 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02170 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02299 0.02398 Eigenvalues --- 0.02486 0.02500 0.03110 0.04619 0.04633 Eigenvalues --- 0.04897 0.05098 0.05423 0.05539 0.05580 Eigenvalues --- 0.05739 0.06000 0.06582 0.06706 0.07055 Eigenvalues --- 0.07421 0.08538 0.08560 0.09825 0.12594 Eigenvalues --- 0.14944 0.15534 0.15813 0.15875 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16003 0.16013 Eigenvalues --- 0.16022 0.16099 0.16159 0.16864 0.18429 Eigenvalues --- 0.18880 0.19323 0.20692 0.22018 0.22126 Eigenvalues --- 0.22435 0.22922 0.23120 0.23348 0.23851 Eigenvalues --- 0.24050 0.24618 0.24731 0.24859 0.24969 Eigenvalues --- 0.25073 0.25142 0.25799 0.25971 0.26820 Eigenvalues --- 0.27424 0.29152 0.29440 0.29512 0.31095 Eigenvalues --- 0.32341 0.33533 0.34435 0.34489 0.34529 Eigenvalues --- 0.34613 0.34703 0.34816 0.35237 0.35333 Eigenvalues --- 0.35414 0.35461 0.35468 0.35493 0.35551 Eigenvalues --- 0.35692 0.35933 0.35970 0.36378 0.36792 Eigenvalues --- 0.39727 0.40257 0.40924 0.41785 0.42331 Eigenvalues --- 0.42864 0.44130 0.45366 0.45729 0.46567 Eigenvalues --- 0.46749 0.46817 0.47481 0.47564 0.47810 Eigenvalues --- 0.48001 0.48365 0.49232 0.51036 0.51666 Eigenvalues --- 0.52277 0.53659 0.54272 0.56046 0.59259 Eigenvalues --- 0.63039 0.67538 1.25876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.58159421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89314101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14391 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2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 -0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 -0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55477 -0.00000 0.00000 0.00000 0.00000 -1.55477 D15 2.58224 0.00000 0.00000 0.00000 0.00000 2.58225 D16 0.54376 0.00000 0.00000 0.00000 0.00000 0.54377 D17 1.55440 -0.00000 0.00000 0.00001 0.00001 1.55441 D18 -0.59177 0.00000 0.00000 0.00001 0.00001 -0.59176 D19 -2.63025 0.00000 0.00000 0.00001 0.00001 -2.63024 D20 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92938 0.00000 0.00000 0.00000 0.00000 0.92938 D31 3.04390 0.00000 0.00000 0.00000 0.00000 3.04390 D32 -1.12514 0.00000 0.00000 0.00000 0.00000 -1.12513 D33 3.05776 0.00000 0.00000 0.00000 0.00000 3.05776 D34 -1.11090 -0.00000 0.00000 0.00000 0.00000 -1.11090 D35 1.00325 -0.00000 0.00000 0.00000 0.00000 1.00325 D36 -1.13861 0.00000 0.00000 0.00000 0.00000 -1.13861 D37 0.97591 -0.00000 0.00000 0.00000 0.00000 0.97591 D38 3.09006 -0.00000 0.00000 0.00000 0.00000 3.09007 D39 -1.05801 -0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 -0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11581 -0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02640 -0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08106 0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D49 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D50 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 D51 -1.05709 0.00000 0.00000 -0.00000 -0.00000 -1.05709 D52 -2.10966 -0.00000 0.00000 -0.00000 -0.00000 -2.10966 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00836 0.00000 0.00000 0.00000 0.00000 1.00836 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05346 -0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08733 -0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 -0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36270 -0.00000 0.00000 -0.00001 -0.00001 2.36269 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76928 -0.00000 0.00000 -0.00001 -0.00001 -1.76929 D66 1.34383 -0.00000 0.00000 -0.00001 -0.00001 1.34382 D67 0.30239 -0.00000 0.00000 -0.00001 -0.00001 0.30238 D68 -2.86769 -0.00000 0.00000 -0.00001 -0.00001 -2.86769 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02273 D73 2.86930 -0.00000 0.00000 -0.00002 -0.00002 2.86928 D74 -0.27339 -0.00000 0.00000 -0.00002 -0.00002 -0.27340 D75 -0.28805 -0.00000 0.00000 -0.00002 -0.00002 -0.28807 D76 2.85245 -0.00000 0.00000 -0.00002 -0.00002 2.85244 D77 3.13056 -0.00000 0.00000 -0.00000 -0.00000 3.13056 D78 -0.02961 -0.00000 0.00000 -0.00000 -0.00000 -0.02961 D79 -0.00996 0.00000 0.00000 -0.00000 -0.00000 -0.00996 D80 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D81 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D82 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D83 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 -0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-3.781326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979453 6.699206 2 9 0 -1.993401 10.817129 2.790041 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083788 8.428271 4.480477 5 7 0 1.110913 11.214488 5.090746 6 7 0 2.125429 10.941174 5.939223 7 7 0 2.681418 12.650975 4.565655 8 7 0 -0.489312 7.380102 6.492298 9 7 0 3.766262 4.199817 11.972364 10 6 0 3.039725 11.827381 5.584465 11 6 0 1.459921 12.231519 4.281596 12 6 0 -0.109711 10.439034 5.114133 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369695 7.119351 3.455902 16 6 0 -1.475287 7.895658 5.810217 17 6 0 -2.183641 7.277666 8.054279 18 6 0 -0.864019 7.030416 7.772158 19 6 0 2.981160 4.681873 11.262225 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110556 6.362958 10.063670 22 6 0 0.820046 5.787111 10.912868 23 6 0 2.016337 5.273734 10.389947 24 6 0 2.265914 5.345693 9.012306 25 6 0 1.325495 5.920948 8.171954 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709541 0.659564 29 6 0 0.339078 10.493224 0.044144 30 6 0 -0.779464 10.860586 0.785690 31 6 0 -0.891986 10.436119 2.099958 32 1 0 3.997219 11.884355 6.085027 33 1 0 0.802062 12.631994 3.522964 34 1 0 0.898581 7.980672 5.330050 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733835 7.070022 8.960852 37 1 0 -1.020639 6.776376 10.485667 38 1 0 0.630874 5.739862 11.979839 39 1 0 3.190868 4.948656 8.607871 40 1 0 1.513993 5.969789 7.105393 41 1 0 1.960974 8.672122 2.421675 42 1 0 0.462187 10.806226 -0.986531 43 1 0 -1.566011 11.471820 0.357065 44 1 0 -0.941693 11.087880 4.836111 45 1 0 -0.251799 10.115166 6.146514 46 1 0 -0.489968 6.497024 3.635543 47 1 0 -2.265051 6.519391 3.637532 48 1 0 -1.371431 7.427332 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639042 4.246564 4.795749 0.000000 5 N 5.446974 3.884315 5.610105 2.852397 0.000000 6 N 5.938574 5.186280 6.195709 3.086687 1.350502 7 N 7.632991 5.326324 5.677806 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699512 13.141586 9.011319 10.179055 10 C 7.218838 5.844808 6.183271 4.074117 2.083198 11 C 6.596137 4.018789 5.280793 3.826973 1.345691 12 C 4.088689 3.015402 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715549 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162049 2.932703 4.268572 17 C 1.714640 6.346353 9.526146 4.977152 5.927494 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582985 12.242195 7.976693 9.179326 20 C 3.982868 7.642691 9.472004 4.748936 6.060299 21 C 4.699279 8.734439 10.829089 6.071574 7.054027 22 C 6.073834 9.959763 11.624501 6.958516 7.964806 23 C 6.764682 10.225742 11.204229 6.763327 8.012108 24 C 6.297185 9.316381 9.898752 5.606888 7.152301 25 C 4.981851 7.997040 8.962368 4.469016 6.128740 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155982 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006533 6.919785 6.823517 4.796580 3.125392 33 H 6.777093 3.412554 5.102270 4.320589 2.136037 34 H 4.099452 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231535 3.357353 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851015 37 H 4.423467 8.746234 11.360586 6.574168 7.303802 38 H 6.770123 10.822100 12.673289 7.979543 8.812580 39 H 7.122448 9.755140 9.735646 5.795075 7.480443 40 H 4.926394 7.377044 7.952536 3.622071 5.632774 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374136 2.555514 4.510064 5.769501 5.444252 44 H 4.150799 2.316420 6.159255 3.361929 2.072212 45 H 3.497252 3.846016 6.772768 2.721228 2.044539 46 H 4.208533 4.651719 5.471335 2.630653 5.189885 47 H 3.463556 4.388917 6.572898 3.945770 5.962625 48 H 4.611348 3.467550 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445741 0.000000 9 N 9.194401 11.289743 7.632513 0.000000 10 C 1.321800 1.358184 5.749483 9.975613 0.000000 11 C 2.203547 1.322380 5.676527 11.356733 2.087242 12 C 2.434906 3.603320 3.376462 10.049195 3.473855 13 C 3.298017 4.422620 2.970500 10.011737 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172187 10.364935 6.792594 16 C 4.717729 6.437404 1.305059 8.894107 5.991223 17 C 6.038447 8.044361 2.306736 7.760533 7.354145 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261082 10.413476 6.486665 1.163211 9.126811 20 C 5.643304 7.882918 2.462904 5.393125 6.869467 21 C 6.555208 8.806954 3.732658 4.832392 7.736114 22 C 7.280490 9.532285 4.877856 3.510303 8.354862 23 C 7.206991 9.422759 5.089865 2.592215 8.190865 24 C 6.385373 8.562272 4.252121 3.510843 7.373002 25 C 5.552266 7.754817 2.871219 4.833503 6.672304 26 C 4.023635 4.382612 4.427037 11.345407 4.659529 27 C 4.397722 4.502637 5.181925 11.509094 4.787839 28 C 5.483446 5.080327 6.531409 12.822027 5.635269 29 C 6.176056 5.530507 7.208082 13.915279 6.306237 30 C 5.916401 5.428750 6.690540 13.790255 6.208796 31 C 4.909157 4.873855 5.366007 12.571998 5.434681 32 H 2.101058 2.151169 6.370489 9.683296 1.081943 33 H 3.232411 2.149312 6.169843 12.299612 3.147114 34 H 3.262028 5.057128 1.907289 8.163259 4.409808 35 H 5.086766 6.131311 3.322083 10.947811 6.144511 36 H 6.908582 8.932511 3.350790 7.717418 8.207707 37 H 6.921953 9.124839 4.073548 5.635898 8.125330 38 H 8.110264 10.341100 5.835950 3.493201 9.152118 39 H 6.645834 8.713481 4.891963 3.494518 7.515363 40 H 5.142808 7.242333 2.525490 5.647382 6.241191 41 H 4.189127 4.576785 4.923737 10.699357 4.595934 42 H 7.123949 6.257383 8.281096 14.916250 7.131931 43 H 6.713330 6.094529 7.452685 14.704772 6.976026 44 H 3.262762 3.955168 4.085978 10.978905 4.118081 45 H 2.525168 4.187267 2.767047 9.223703 3.752561 46 H 5.647806 6.985264 2.990129 9.638218 6.683543 47 H 6.642760 7.932546 3.470412 10.546401 7.752804 48 H 6.086721 6.954829 4.179225 11.326930 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214523 4.789560 4.817722 3.915582 4.672542 18 C 6.681033 4.387796 4.270129 3.670766 4.346687 19 C 10.394254 8.972035 8.928028 8.919939 9.263365 20 C 7.400221 5.369016 5.282799 4.933538 5.478283 21 C 8.386822 6.411888 6.528326 6.146300 6.769059 22 C 9.268960 7.492006 7.594914 7.344599 7.885187 23 C 9.275362 7.683398 7.629004 7.543365 7.934261 24 C 8.393084 6.839698 6.597907 6.599037 6.872929 25 C 7.414599 5.641204 5.342694 5.237065 5.562497 26 C 3.319224 2.518462 1.525002 2.538022 2.997936 27 C 3.752184 3.588007 2.534612 3.622776 3.664312 28 C 4.416347 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372146 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874307 5.925392 34 H 4.414076 2.665862 1.923668 2.470437 3.065841 35 H 4.906128 2.736189 2.168900 1.093366 2.154240 36 H 8.131672 5.747479 5.877015 4.951739 5.671666 37 H 8.625675 6.564924 6.820675 6.312889 7.046778 38 H 10.104053 8.352760 8.556465 8.275312 8.863565 39 H 8.645978 7.296867 6.939041 7.074732 7.214807 40 H 6.869208 5.155160 4.627066 4.613645 4.791235 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547980 6.138404 5.438438 6.176504 6.056736 43 H 5.013516 5.081058 4.701134 5.099705 5.346524 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290471 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224440 7.967941 12.730930 9.097448 31 C 4.534336 6.862808 6.616150 11.491725 7.770022 32 H 6.777429 7.956291 7.073809 8.928130 7.173428 33 H 5.731556 7.623390 7.225590 11.307036 8.092838 34 H 2.423435 4.173216 3.158107 7.099994 3.772101 35 H 2.119435 4.264651 4.333174 9.802843 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888047 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627276 9.876285 44 H 3.379924 5.139725 5.008933 9.885375 6.130797 45 H 2.556606 3.927211 3.540228 8.132847 4.485810 46 H 2.766990 4.796161 4.187601 8.573785 5.083952 47 H 2.690426 4.482105 4.395358 9.435843 5.582043 48 H 3.436362 5.706854 5.403198 10.241519 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036414 9.077371 9.031164 7.922454 6.712296 27 C 8.698161 9.605359 9.359125 8.136824 7.052817 28 C 10.081411 10.988581 10.717539 9.473054 8.413677 29 C 10.846758 11.853607 11.708626 10.518446 9.377635 30 C 10.332328 11.439332 11.457363 10.361736 9.131691 31 C 8.978974 10.109980 10.189822 9.146875 7.884994 32 H 7.949166 8.401123 8.133668 7.370244 6.859709 33 H 9.105741 10.072906 10.137747 9.239368 8.180785 34 H 5.103186 5.998811 5.846319 4.729876 3.535695 35 H 6.804419 8.074364 8.403195 7.546277 6.171289 36 H 2.932190 4.252798 5.275708 5.288993 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388811 6.406130 42 H 11.923824 12.919569 12.745513 11.534626 10.415810 43 H 11.065125 12.224326 12.325104 11.275029 10.012266 44 H 7.095283 8.254020 8.567340 7.791152 6.554783 45 H 5.426151 6.526794 6.825732 6.107333 4.917492 46 H 6.440709 7.428295 7.307529 6.150612 4.920040 47 H 6.779496 7.936281 8.091789 7.127089 5.814734 48 H 7.831960 8.934996 8.935009 7.822208 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197882 7.207480 33 H 3.174476 3.708096 4.121977 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340717 9.143885 10.514508 11.166432 10.527511 38 H 10.055693 10.629348 12.014936 12.850697 12.390312 39 H 8.144611 8.173952 9.455464 10.593033 10.578325 40 H 5.893411 6.117275 7.455132 8.467770 8.313753 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653422 4.731945 5.436459 5.219784 47 H 4.007328 4.726415 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040862 4.990960 0.000000 35 H 2.835395 7.123701 4.775457 3.474625 0.000000 36 H 7.860972 8.761008 8.544515 5.215981 5.207847 37 H 9.150431 8.404522 9.278456 5.631530 6.818157 38 H 11.044726 9.156194 10.910982 7.022293 8.942662 39 H 9.441126 7.424208 9.518212 5.019144 8.084074 40 H 7.126795 6.495356 7.597738 2.752131 5.630497 41 H 3.369654 5.280614 4.270422 3.172605 4.523830 42 H 3.390749 7.979081 4.876934 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556897 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556493 45 H 4.109436 4.603039 3.785243 2.558526 3.022953 46 H 4.246894 7.426854 6.270556 2.645871 3.063030 47 H 4.426082 8.601691 6.839900 3.874083 2.512167 48 H 3.062229 7.887436 5.749507 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804081 10.085922 7.324333 5.425828 42 H 11.096135 12.249481 13.922042 11.567600 9.485602 43 H 9.734721 11.177352 13.144220 11.543628 9.235729 44 H 6.030625 7.107234 9.061297 8.306280 6.113500 45 H 4.832588 5.528732 7.345072 6.678552 4.606693 46 H 5.807080 6.876325 8.453216 6.377307 4.041496 47 H 5.372214 6.965023 8.864994 7.545762 5.158419 48 H 6.703000 8.111939 9.924032 8.087211 5.702656 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494516 6.390570 6.054327 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669002488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000006 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000012 0.000000699 0.000000347 2 9 0.000000327 0.000001111 0.000000654 3 9 -0.000000438 0.000000327 -0.000000131 4 8 -0.000000130 -0.000000049 -0.000000135 5 7 0.000000643 -0.000000282 0.000000431 6 7 0.000000701 -0.000000500 0.000000113 7 7 0.000001200 -0.000000512 0.000000444 8 7 -0.000000194 0.000000037 -0.000000161 9 7 -0.000000451 -0.000002031 -0.000001185 10 6 0.000000953 -0.000000752 0.000000192 11 6 0.000000885 -0.000000168 0.000000527 12 6 0.000000519 0.000000231 0.000000351 13 6 -0.000000006 0.000000358 0.000000142 14 6 -0.000000213 0.000000650 0.000000170 15 6 -0.000000645 0.000000848 -0.000000001 16 6 -0.000000129 0.000000445 0.000000151 17 6 -0.000000068 0.000000267 0.000000095 18 6 -0.000000113 0.000000011 -0.000000091 19 6 -0.000000215 -0.000001806 -0.000000839 20 6 -0.000000188 -0.000000488 -0.000000338 21 6 -0.000000055 -0.000000639 -0.000000329 22 6 -0.000000190 -0.000001032 -0.000000487 23 6 -0.000000344 -0.000001275 -0.000000786 24 6 -0.000000433 -0.000001121 -0.000000852 25 6 -0.000000448 -0.000000703 -0.000000578 26 6 -0.000000005 0.000000523 0.000000224 27 6 -0.000000247 0.000000332 0.000000059 28 6 -0.000000261 0.000000531 0.000000085 29 6 -0.000000097 0.000000906 0.000000316 30 6 0.000000054 0.000001101 0.000000562 31 6 0.000000113 0.000000895 0.000000481 32 1 0.000001019 -0.000001145 0.000000089 33 1 0.000000893 0.000000212 0.000000591 34 1 -0.000000115 -0.000000186 -0.000000138 35 1 -0.000000036 0.000000929 0.000000399 36 1 0.000000013 0.000000280 0.000000133 37 1 0.000000136 -0.000000481 -0.000000120 38 1 0.000000024 -0.000001191 -0.000000485 39 1 -0.000000591 -0.000001324 -0.000000948 40 1 -0.000000501 -0.000000590 -0.000000569 41 1 -0.000000335 0.000000039 -0.000000175 42 1 -0.000000154 0.000001042 0.000000358 43 1 0.000000198 0.000001395 0.000000726 44 1 0.000000638 0.000000467 0.000000609 45 1 0.000000547 0.000000065 0.000000318 46 1 -0.000000793 0.000000537 -0.000000233 47 1 -0.000000789 0.000001042 -0.000000012 48 1 -0.000000688 0.000000997 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000037 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= 1.68D-11 DEPred=-3.78D-12 R=-4.45D+00 Trust test=-4.45D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00256 0.00307 0.00401 0.00507 Eigenvalues --- 0.00797 0.00939 0.01200 0.01409 0.01623 Eigenvalues --- 0.01797 0.01916 0.02041 0.02068 0.02076 Eigenvalues --- 0.02129 0.02139 0.02169 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02299 0.02396 Eigenvalues --- 0.02485 0.02501 0.03108 0.04614 0.04624 Eigenvalues --- 0.04872 0.05097 0.05432 0.05540 0.05579 Eigenvalues --- 0.05767 0.05987 0.06549 0.06708 0.07066 Eigenvalues --- 0.07419 0.08532 0.08561 0.09819 0.12598 Eigenvalues --- 0.14959 0.15526 0.15810 0.15862 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16021 0.16099 0.16162 0.16874 0.18352 Eigenvalues --- 0.18818 0.19312 0.20657 0.22005 0.22076 Eigenvalues --- 0.22369 0.22921 0.23089 0.23361 0.23855 Eigenvalues --- 0.24041 0.24622 0.24728 0.24859 0.24969 Eigenvalues --- 0.25073 0.25145 0.25804 0.25972 0.26839 Eigenvalues --- 0.27412 0.29167 0.29440 0.29529 0.31095 Eigenvalues --- 0.32341 0.33530 0.34421 0.34485 0.34526 Eigenvalues --- 0.34595 0.34703 0.34816 0.35241 0.35333 Eigenvalues --- 0.35414 0.35459 0.35468 0.35492 0.35553 Eigenvalues --- 0.35691 0.35945 0.35970 0.36370 0.36796 Eigenvalues --- 0.39721 0.40245 0.40963 0.41792 0.42328 Eigenvalues --- 0.42872 0.44091 0.45367 0.45649 0.46565 Eigenvalues --- 0.46734 0.46817 0.47471 0.47566 0.47808 Eigenvalues --- 0.47998 0.48388 0.49220 0.50984 0.51641 Eigenvalues --- 0.52236 0.53661 0.54259 0.56056 0.59243 Eigenvalues --- 0.63094 0.67524 1.25885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.63222221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90089535D-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 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 -0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 -0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 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0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.230604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993399 10.817139 2.790044 3 9 0 2.391250 9.345356 -0.041547 4 8 0 1.083783 8.428269 4.480475 5 7 0 1.110923 11.214481 5.090747 6 7 0 2.125432 10.941165 5.939230 7 7 0 2.681443 12.650950 4.565651 8 7 0 -0.489315 7.380108 6.492299 9 7 0 3.766272 4.199842 11.972367 10 6 0 3.039738 11.827361 5.584470 11 6 0 1.459943 12.231503 4.281590 12 6 0 -0.109707 10.439036 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379650 15 6 0 -1.369707 7.119358 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277654 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981168 4.681893 11.262227 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110574 6.362925 10.063665 22 6 0 0.820030 5.787083 10.912864 23 6 0 2.016341 5.273747 10.389948 24 6 0 2.265935 5.345741 9.012312 25 6 0 1.325512 5.920990 8.171960 26 6 0 0.071778 9.645977 2.730697 27 6 0 1.188307 9.284858 1.974575 28 6 0 1.302952 9.709534 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891987 10.436124 2.099960 32 1 0 3.997230 11.884330 6.085035 33 1 0 0.802092 12.631978 3.522952 34 1 0 0.898578 7.980671 5.330048 35 1 0 -2.210885 8.979397 4.143959 36 1 0 -2.733843 7.070005 8.960846 37 1 0 -1.020674 6.776310 10.485659 38 1 0 0.630845 5.739807 11.979831 39 1 0 3.190904 4.948737 8.607881 40 1 0 1.514024 5.969857 7.105402 41 1 0 1.960964 8.672112 2.421671 42 1 0 0.462181 10.806223 -0.986532 43 1 0 -1.566010 11.471828 0.357068 44 1 0 -0.941685 11.087887 4.836112 45 1 0 -0.251797 10.115168 6.146514 46 1 0 -0.489981 6.497029 3.635540 47 1 0 -2.265064 6.519400 3.637534 48 1 0 -1.371445 7.427341 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446988 3.884318 5.610108 2.852393 0.000000 6 N 5.938582 5.186283 6.195721 3.086688 1.350502 7 N 7.633006 5.326330 5.677802 4.515618 2.192191 8 N 2.556053 5.270877 7.406146 2.760565 4.384920 9 N 9.349231 12.699507 13.141580 9.011315 10.179034 10 C 7.218849 5.844812 6.183280 4.074112 2.083198 11 C 6.596155 4.018794 5.280785 3.826962 1.345691 12 C 4.088703 3.015402 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008584 5.879162 2.439828 3.848515 15 C 3.715541 3.808667 5.597500 2.963547 5.059276 16 C 1.737233 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346360 9.526144 4.977155 5.927504 18 C 2.543228 6.358949 8.775519 4.072238 5.347596 19 C 8.188873 11.582981 12.242190 7.976689 9.179308 20 C 3.982868 7.642692 9.472001 4.748935 6.060293 21 C 4.699278 8.734450 10.829096 6.071585 7.054046 22 C 6.073834 9.959771 11.624507 6.958524 7.964817 23 C 6.764682 10.225740 11.204225 6.763324 8.012093 24 C 6.297187 9.316369 9.898737 5.606872 7.152261 25 C 4.981853 7.997029 8.962353 4.468998 6.128701 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595394 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352949 4.949713 5.155985 30 C 6.931761 2.343705 3.610221 4.799927 4.715115 31 C 5.611391 1.354436 4.068842 3.688089 3.682702 32 H 8.006541 6.919790 6.823530 4.796576 3.125392 33 H 6.777114 3.412559 5.102251 4.320575 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231535 3.357354 4.114173 36 H 2.448624 7.257277 10.605984 6.040934 6.851027 37 H 4.423466 8.746256 11.360603 6.574188 7.303845 38 H 6.770122 10.822114 12.673301 7.979557 8.812606 39 H 7.122451 9.755120 9.735621 5.795049 7.480381 40 H 4.926397 7.377023 7.952509 3.622035 5.632708 41 H 6.561016 4.513738 2.589565 2.251128 3.782880 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444255 44 H 4.150818 2.316419 6.159255 3.361929 2.072213 45 H 3.497267 3.846015 6.772769 2.721229 2.044538 46 H 4.208525 4.651719 5.471328 2.630654 5.189882 47 H 3.463543 4.388918 6.572892 3.945770 5.962625 48 H 4.611341 3.467549 4.882058 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445731 0.000000 9 N 9.194375 11.289708 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975577 0.000000 11 C 2.203547 1.322380 5.676520 11.356706 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970498 10.011732 4.295823 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743616 6.945637 3.172190 10.364943 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038451 8.044371 2.306736 7.760535 7.354151 18 C 5.252660 7.378511 1.378669 6.862473 6.560185 19 C 8.261057 10.413445 6.486665 1.163211 9.126778 20 C 5.643293 7.882907 2.462904 5.393126 6.869454 21 C 6.555224 8.806973 3.732661 4.832392 7.736131 22 C 7.280499 9.532294 4.877858 3.510303 8.354870 23 C 7.206970 9.422734 5.089866 2.592215 8.190838 24 C 6.385322 8.562214 4.252119 3.510844 7.372942 25 C 5.552217 7.754764 2.871216 4.833503 6.672248 26 C 4.023642 4.382610 4.427036 11.345402 4.659532 27 C 4.397732 4.502633 5.181922 11.509089 4.787845 28 C 5.483456 5.080325 6.531407 12.822021 5.635277 29 C 6.176066 5.530509 7.208081 13.915274 6.306246 30 C 5.916408 5.428754 6.690539 13.790250 6.208803 31 C 4.909163 4.873858 5.366006 12.571993 5.434686 32 H 2.101058 2.151169 6.370476 9.683252 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262024 5.057116 1.907289 8.163255 4.409799 35 H 5.086766 6.131313 3.322083 10.947810 6.144511 36 H 6.908589 8.932526 3.350790 7.717421 8.207716 37 H 6.921995 9.124887 4.073554 5.635897 8.125376 38 H 8.110289 10.341127 5.835953 3.493201 9.152144 39 H 6.645760 8.713395 4.891959 3.494518 7.515274 40 H 5.142730 7.242251 2.525484 5.647382 6.241105 41 H 4.189137 4.576778 4.923734 10.699351 4.595938 42 H 7.123959 6.257386 8.281095 14.916244 7.131941 43 H 6.713336 6.094535 7.452685 14.704767 6.976034 44 H 3.262761 3.955171 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767045 9.223694 3.752560 46 H 5.647807 6.985255 2.990134 9.638228 6.683539 47 H 6.642760 7.932542 3.470416 10.546412 7.752801 48 H 6.086724 6.954825 4.179228 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543852 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214536 4.789572 4.817726 3.915581 4.672537 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394231 8.972026 8.928023 8.919940 9.263373 20 C 7.400214 5.369015 5.282798 4.933538 5.478286 21 C 8.386842 6.411906 6.528336 6.146303 6.769058 22 C 9.268971 7.492019 7.594922 7.344602 7.885188 23 C 9.275343 7.683392 7.629001 7.543365 7.934268 24 C 8.393037 6.839673 6.597892 6.599035 6.872940 25 C 7.414555 5.641179 5.342679 5.237062 5.562508 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622774 3.664308 28 C 4.416341 4.729799 3.809706 4.770110 4.655280 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220243 6.637669 7.643383 33 H 1.081055 2.858711 3.601431 4.874306 5.925384 34 H 4.414065 2.665862 1.923668 2.470438 3.065844 35 H 4.906130 2.736190 2.168900 1.093366 2.154239 36 H 8.131688 5.747491 5.877019 4.951739 5.671659 37 H 8.625721 6.564961 6.820696 6.312896 7.046772 38 H 10.104081 8.352782 8.556479 8.275316 8.863563 39 H 8.645907 7.296827 6.939017 7.074728 7.214823 40 H 6.869137 5.155115 4.627036 4.613640 4.791253 41 H 4.047170 3.828714 2.726224 3.862668 3.817597 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452350 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452422 2.425325 25 C 4.161929 3.764119 2.486912 3.718375 1.402648 26 C 3.865292 6.247911 5.756146 10.290466 6.763031 27 C 4.872041 7.236139 6.550308 10.519606 7.365541 28 C 6.126829 8.529491 7.903321 11.853696 8.745298 29 C 6.579276 8.992565 8.553402 12.907270 9.546596 30 C 5.875445 8.224444 7.967942 12.730925 9.097447 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777426 7.956294 7.073801 8.928091 7.173412 33 H 5.731558 7.623406 7.225593 11.307016 8.092834 34 H 2.423437 4.173219 3.158108 7.099990 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607631 2.940737 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269244 9.752850 6.897612 42 H 7.643362 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379930 5.139739 5.008940 9.885368 6.130798 45 H 2.556609 3.927224 3.540232 8.132839 4.485809 46 H 2.766990 4.796156 4.187602 8.573795 5.083957 47 H 2.690425 4.482096 4.395357 9.435853 5.582046 48 H 3.436361 5.706849 5.403198 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031160 7.922440 6.712282 27 C 8.698170 9.605366 9.359121 8.136809 7.052801 28 C 10.081419 10.988587 10.717535 9.473039 8.413662 29 C 10.846767 11.853614 11.708622 10.518432 9.377621 30 C 10.332337 11.439339 11.457360 10.361723 9.131678 31 C 8.978984 10.109988 10.189819 9.146862 7.884981 32 H 7.949180 8.401128 8.133634 7.370175 6.859647 33 H 9.105762 10.072919 10.137731 9.239327 8.180746 34 H 5.103197 5.998818 5.846316 4.729861 3.535678 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932185 4.252796 5.275711 5.288999 4.291963 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662874 7.388795 6.406113 42 H 11.923833 12.919576 12.745509 11.534612 10.415796 43 H 11.065135 12.224334 12.325102 11.275016 10.012255 44 H 7.095302 8.254034 8.567335 7.791130 6.554761 45 H 5.426172 6.526808 6.825726 6.107308 4.917466 46 H 6.440709 7.428297 7.307537 6.150627 4.920055 47 H 6.779489 7.936278 8.091797 7.127108 5.814753 48 H 7.831960 8.934997 8.935015 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616331 6.436197 7.197893 7.207489 33 H 3.174465 3.708079 4.121959 4.109839 3.623774 34 H 3.195853 3.611654 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340737 9.143903 10.514525 11.166450 10.527531 38 H 10.055706 10.629360 12.014948 12.850710 12.390325 39 H 8.144588 8.173927 9.455440 10.593010 10.578303 40 H 5.893384 6.117246 7.455105 8.467746 8.313730 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731939 5.436453 5.219780 47 H 4.007327 4.726411 5.637021 5.956949 5.402401 48 H 2.666401 3.192197 3.926334 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040854 4.990948 0.000000 35 H 2.835397 7.123700 4.775461 3.474626 0.000000 36 H 7.860977 8.761014 8.544535 5.215984 5.207847 37 H 9.150451 8.404566 9.278503 5.631548 6.818164 38 H 11.044739 9.156219 10.911011 7.022305 8.942666 39 H 9.441105 7.424107 9.518147 5.019120 8.084068 40 H 7.126772 6.495264 7.597674 2.752095 5.630491 41 H 3.369654 5.280621 4.270404 3.172603 4.523828 42 H 3.390749 7.979094 4.876922 6.933497 6.066672 43 H 2.136507 7.995586 4.120276 6.556898 4.579150 44 H 2.813146 5.156260 2.673830 3.644905 2.556496 45 H 4.109435 4.603036 3.785246 2.558526 3.022951 46 H 4.246891 7.426850 6.270545 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512167 48 H 3.062227 7.887437 5.749498 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312198 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302936 4.960188 4.306942 0.000000 40 H 4.764176 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804097 10.085933 7.324306 5.425796 42 H 11.096136 12.249499 13.922054 11.567577 9.485578 43 H 9.734726 11.177372 13.144233 11.543607 9.235708 44 H 6.030642 7.107272 9.061321 8.306245 6.113461 45 H 4.832602 5.528773 7.345096 6.678513 4.606646 46 H 5.807074 6.876320 8.453214 6.377327 4.041520 47 H 5.372204 6.965008 8.864986 7.545788 5.158450 48 H 6.702994 8.111936 9.924032 8.087225 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996112 4.538615 0.000000 45 H 4.566528 7.201921 6.089775 1.771802 0.000000 46 H 3.494509 6.390565 6.054325 4.766696 4.410516 47 H 4.896100 6.869985 5.981360 4.904996 4.824704 48 H 3.557331 5.128206 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672025872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2610 480. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000054 0.000000741 0.000000291 2 9 0.000000304 0.000001096 0.000000683 3 9 -0.000000459 0.000000355 -0.000000124 4 8 -0.000000132 -0.000000051 -0.000000207 5 7 0.000000741 -0.000000029 0.000000239 6 7 0.000000864 -0.000000662 0.000000299 7 7 0.000000906 -0.000000538 0.000000336 8 7 -0.000000309 0.000000135 -0.000000073 9 7 -0.000000433 -0.000002050 -0.000001167 10 6 0.000000902 -0.000000838 0.000000233 11 6 0.000000957 -0.000000039 0.000000498 12 6 0.000000466 0.000000048 0.000000393 13 6 0.000000072 0.000000388 0.000000149 14 6 -0.000000160 0.000000647 0.000000204 15 6 -0.000000627 0.000000771 -0.000000037 16 6 0.000000014 0.000000424 0.000000084 17 6 0.000000004 0.000000310 0.000000099 18 6 -0.000000142 -0.000000145 -0.000000044 19 6 -0.000000371 -0.000001718 -0.000000976 20 6 -0.000000182 -0.000000473 -0.000000275 21 6 -0.000000028 -0.000000650 -0.000000364 22 6 0.000000011 -0.000001069 -0.000000564 23 6 -0.000000370 -0.000001270 -0.000000754 24 6 -0.000000496 -0.000001145 -0.000000740 25 6 -0.000000370 -0.000000747 -0.000000510 26 6 -0.000000028 0.000000523 0.000000236 27 6 -0.000000183 0.000000352 -0.000000026 28 6 -0.000000282 0.000000508 0.000000134 29 6 -0.000000121 0.000000918 0.000000316 30 6 0.000000113 0.000001093 0.000000469 31 6 0.000000113 0.000000925 0.000000501 32 1 0.000001023 -0.000001128 0.000000110 33 1 0.000000932 0.000000173 0.000000655 34 1 -0.000000258 -0.000000119 -0.000000071 35 1 -0.000000036 0.000000968 0.000000382 36 1 0.000000056 0.000000277 0.000000153 37 1 0.000000126 -0.000000433 -0.000000121 38 1 0.000000038 -0.000001168 -0.000000507 39 1 -0.000000633 -0.000001348 -0.000000940 40 1 -0.000000536 -0.000000628 -0.000000583 41 1 -0.000000336 0.000000064 -0.000000188 42 1 -0.000000157 0.000001038 0.000000376 43 1 0.000000193 0.000001389 0.000000734 44 1 0.000000656 0.000000477 0.000000535 45 1 0.000000530 0.000000053 0.000000380 46 1 -0.000000816 0.000000548 -0.000000244 47 1 -0.000000810 0.000001032 -0.000000012 48 1 -0.000000692 0.000000997 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000039 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= -3.87D-11 DEPred=-9.23D-12 R= 4.19D+00 Trust test= 4.19D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00262 0.00304 0.00401 0.00481 Eigenvalues --- 0.00801 0.00944 0.01213 0.01404 0.01625 Eigenvalues --- 0.01796 0.01916 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02169 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02299 0.02399 Eigenvalues --- 0.02486 0.02500 0.03111 0.04619 0.04635 Eigenvalues --- 0.04898 0.05099 0.05425 0.05539 0.05580 Eigenvalues --- 0.05739 0.05997 0.06585 0.06709 0.07061 Eigenvalues --- 0.07417 0.08542 0.08559 0.09830 0.12598 Eigenvalues --- 0.14944 0.15535 0.15818 0.15867 0.15954 Eigenvalues --- 0.15995 0.16000 0.16001 0.16003 0.16013 Eigenvalues --- 0.16021 0.16102 0.16158 0.16868 0.18412 Eigenvalues --- 0.18890 0.19308 0.20718 0.22017 0.22130 Eigenvalues --- 0.22386 0.22925 0.23103 0.23350 0.23851 Eigenvalues --- 0.24038 0.24615 0.24730 0.24856 0.24966 Eigenvalues --- 0.25075 0.25136 0.25801 0.25985 0.26794 Eigenvalues --- 0.27422 0.29158 0.29439 0.29516 0.31098 Eigenvalues --- 0.32374 0.33514 0.34435 0.34488 0.34528 Eigenvalues --- 0.34609 0.34701 0.34817 0.35255 0.35334 Eigenvalues --- 0.35414 0.35459 0.35468 0.35493 0.35558 Eigenvalues --- 0.35692 0.35944 0.35970 0.36376 0.36792 Eigenvalues --- 0.39731 0.40251 0.40954 0.41794 0.42333 Eigenvalues --- 0.42873 0.44120 0.45366 0.45745 0.46565 Eigenvalues --- 0.46749 0.46818 0.47467 0.47558 0.47817 Eigenvalues --- 0.47997 0.48377 0.49258 0.50970 0.51646 Eigenvalues --- 0.52291 0.53674 0.54253 0.56048 0.59255 Eigenvalues --- 0.63095 0.67549 1.25920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.53897705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89113204D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 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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=-8.339523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979450 6.699205 2 9 0 -1.993400 10.817130 2.790042 3 9 0 2.391260 9.345369 -0.041543 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125432 10.941172 5.939221 7 7 0 2.681419 12.650975 4.565654 8 7 0 -0.489312 7.380102 6.492298 9 7 0 3.766262 4.199820 11.972366 10 6 0 3.039728 11.827380 5.584463 11 6 0 1.459920 12.231520 4.281597 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455901 16 6 0 -1.475287 7.895657 5.810216 17 6 0 -2.183641 7.277664 8.054279 18 6 0 -0.864019 7.030416 7.772158 19 6 0 2.981160 4.681875 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110557 6.362957 10.063670 22 6 0 0.820044 5.787110 10.912868 23 6 0 2.016337 5.273736 10.389948 24 6 0 2.265915 5.345696 9.012307 25 6 0 1.325496 5.920950 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974577 28 6 0 1.302959 9.709541 0.659564 29 6 0 0.339078 10.493225 0.044144 30 6 0 -0.779464 10.860587 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997222 11.884353 6.085023 33 1 0 0.802061 12.631996 3.522967 34 1 0 0.898581 7.980671 5.330049 35 1 0 -2.210881 8.979389 4.143954 36 1 0 -2.733836 7.070019 8.960851 37 1 0 -1.020642 6.776373 10.485666 38 1 0 0.630871 5.739860 11.979839 39 1 0 3.190870 4.948661 8.607873 40 1 0 1.513995 5.969793 7.105394 41 1 0 1.960973 8.672121 2.421674 42 1 0 0.462187 10.806228 -0.986530 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941692 11.087879 4.836113 45 1 0 -0.251797 10.115164 6.146514 46 1 0 -0.489970 6.497024 3.635542 47 1 0 -2.265052 6.519392 3.637532 48 1 0 -1.371433 7.427333 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884315 5.610105 2.852397 0.000000 6 N 5.938577 5.186279 6.195707 3.086687 1.350502 7 N 7.632993 5.326323 5.677806 4.515630 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699511 13.141587 9.011319 10.179053 10 C 7.218841 5.844807 6.183269 4.074118 2.083198 11 C 6.596139 4.018788 5.280795 3.826975 1.345691 12 C 4.088690 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879164 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162049 2.932703 4.268572 17 C 1.714640 6.346354 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582984 12.242196 7.976693 9.179325 20 C 3.982868 7.642691 9.472004 4.748936 6.060298 21 C 4.699279 8.734439 10.829090 6.071575 7.054028 22 C 6.073834 9.959763 11.624502 6.958517 7.964806 23 C 6.764682 10.225741 11.204230 6.763327 8.012107 24 C 6.297185 9.316381 9.898752 5.606887 7.152299 25 C 4.981851 7.997040 8.962368 4.469015 6.128738 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715111 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006536 6.919784 6.823515 4.796580 3.125392 33 H 6.777093 3.412553 5.102274 4.320591 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231535 3.357353 4.114171 36 H 2.448625 7.257271 10.605985 6.040931 6.851017 37 H 4.423467 8.746235 11.360588 6.574169 7.303804 38 H 6.770123 10.822100 12.673290 7.979544 8.812581 39 H 7.122449 9.755139 9.735646 5.795074 7.480439 40 H 4.926394 7.377043 7.952535 3.622069 5.632770 41 H 6.561018 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374136 2.555514 4.510064 5.769501 5.444251 44 H 4.150800 2.316420 6.159256 3.361929 2.072212 45 H 3.497254 3.846017 6.772768 2.721228 2.044539 46 H 4.208532 4.651719 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467550 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445742 0.000000 9 N 9.194400 11.289742 7.632513 0.000000 10 C 1.321800 1.358184 5.749484 9.975612 0.000000 11 C 2.203547 1.322380 5.676527 11.356731 2.087242 12 C 2.434907 3.603320 3.376461 10.049193 3.473856 13 C 3.298017 4.422620 2.970500 10.011737 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172187 10.364937 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038449 8.044363 2.306736 7.760534 7.354148 18 C 5.252665 7.378515 1.378669 6.862472 6.560192 19 C 8.261081 10.413475 6.486665 1.163211 9.126810 20 C 5.643304 7.882919 2.462904 5.393125 6.869468 21 C 6.555210 8.806956 3.732658 4.832392 7.736117 22 C 7.280492 9.532286 4.877856 3.510303 8.354864 23 C 7.206990 9.422759 5.089866 2.592215 8.190865 24 C 6.385370 8.562270 4.252121 3.510843 7.373000 25 C 5.552263 7.754815 2.871220 4.833503 6.672302 26 C 4.023634 4.382611 4.427037 11.345407 4.659528 27 C 4.397720 4.502638 5.181925 11.509095 4.787838 28 C 5.483443 5.080327 6.531409 12.822027 5.635267 29 C 6.176054 5.530506 7.208082 13.915280 6.306235 30 C 5.916399 5.428749 6.690540 13.790255 6.208794 31 C 4.909156 4.873854 5.366007 12.571998 5.434679 32 H 2.101058 2.151169 6.370489 9.683295 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057129 1.907289 8.163259 4.409808 35 H 5.086766 6.131311 3.322083 10.947811 6.144511 36 H 6.908586 8.932514 3.350790 7.717418 8.207711 37 H 6.921958 9.124842 4.073548 5.635898 8.125335 38 H 8.110267 10.341102 5.835950 3.493201 9.152121 39 H 6.645829 8.713478 4.891963 3.494518 7.515359 40 H 5.142803 7.242330 2.525490 5.647382 6.241187 41 H 4.189125 4.576786 4.923737 10.699358 4.595933 42 H 7.123947 6.257382 8.281096 14.916250 7.131929 43 H 6.713328 6.094527 7.452685 14.704772 6.976024 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767046 9.223700 3.752562 46 H 5.647806 6.985265 2.990131 9.638220 6.683543 47 H 6.642760 7.932547 3.470413 10.546403 7.752804 48 H 6.086720 6.954830 4.179226 11.326932 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387795 4.270129 3.670766 4.346688 19 C 10.394253 8.972033 8.928027 8.919940 9.263367 20 C 7.400221 5.369015 5.282798 4.933538 5.478284 21 C 8.386823 6.411887 6.528326 6.146300 6.769060 22 C 9.268960 7.492006 7.594915 7.344599 7.885188 23 C 9.275361 7.683397 7.629004 7.543365 7.934263 24 C 8.393082 6.839695 6.597906 6.599037 6.872931 25 C 7.414597 5.641202 5.342693 5.237065 5.562499 26 C 3.319224 2.518462 1.525002 2.538022 2.997936 27 C 3.752185 3.588007 2.534612 3.622775 3.664312 28 C 4.416349 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601439 4.874308 5.925393 34 H 4.414077 2.665861 1.923667 2.470437 3.065842 35 H 4.906128 2.736189 2.168900 1.093366 2.154239 36 H 8.131673 5.747480 5.877015 4.951739 5.671665 37 H 8.625677 6.564925 6.820676 6.312889 7.046778 38 H 10.104054 8.352760 8.556466 8.275312 8.863565 39 H 8.645975 7.296864 6.939040 7.074732 7.214810 40 H 6.869205 5.155157 4.627064 4.613645 4.791238 41 H 4.047183 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091297 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290471 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903323 11.853702 8.745301 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224441 7.967941 12.730930 9.097448 31 C 4.534336 6.862809 6.616150 11.491725 7.770022 32 H 6.777430 7.956294 7.073811 8.928130 7.173430 33 H 5.731556 7.623390 7.225590 11.307035 8.092837 34 H 2.423435 4.173217 3.158107 7.099994 3.772101 35 H 2.119435 4.264651 4.333174 9.802843 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888047 7.130819 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924258 10.616626 43 H 6.521812 8.787463 8.671935 13.627276 9.876284 44 H 3.379923 5.139725 5.008932 9.885373 6.130795 45 H 2.556606 3.927212 3.540227 8.132844 4.485808 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395358 9.435846 5.582044 48 H 3.436362 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031164 7.922453 6.712296 27 C 8.698162 9.605360 9.359125 8.136824 7.052817 28 C 10.081412 10.988582 10.717540 9.473054 8.413677 29 C 10.846759 11.853607 11.708626 10.518446 9.377635 30 C 10.332328 11.439332 11.457363 10.361736 9.131690 31 C 8.978974 10.109981 10.189822 9.146874 7.884993 32 H 7.949169 8.401126 8.133668 7.370241 6.859707 33 H 9.105741 10.072906 10.137746 9.239367 8.180783 34 H 5.103187 5.998812 5.846319 4.729875 3.535694 35 H 6.804418 8.074364 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247640 9.040209 8.662879 7.388811 6.406130 42 H 11.923825 12.919570 12.745513 11.534626 10.415810 43 H 11.065125 12.224326 12.325104 11.275028 10.012266 44 H 7.095282 8.254019 8.567338 7.791149 6.554780 45 H 5.426151 6.526793 6.825730 6.107329 4.917489 46 H 6.440710 7.428296 7.307531 6.150615 4.920043 47 H 6.779496 7.936282 8.091790 7.127092 5.814737 48 H 7.831961 8.934996 8.935010 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616321 6.436184 7.197879 7.207478 33 H 3.174478 3.708099 4.121980 4.109854 3.623781 34 H 3.195853 3.611656 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033384 9.220695 37 H 8.340718 9.143886 10.514509 11.166433 10.527512 38 H 10.055693 10.629349 12.014937 12.850698 12.390313 39 H 8.144611 8.173952 9.455464 10.593033 10.578324 40 H 5.893410 6.117274 7.455131 8.467769 8.313752 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937797 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726415 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471666 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040862 4.990961 0.000000 35 H 2.835395 7.123700 4.775457 3.474625 0.000000 36 H 7.860972 8.761012 8.544515 5.215981 5.207847 37 H 9.150431 8.404527 9.278456 5.631531 6.818157 38 H 11.044727 9.156199 10.910982 7.022294 8.942662 39 H 9.441126 7.424203 9.518209 5.019143 8.084074 40 H 7.126794 6.495352 7.597736 2.752129 5.630497 41 H 3.369654 5.280612 4.270426 3.172605 4.523830 42 H 3.390749 7.979078 4.876936 6.933497 6.066671 43 H 2.136507 7.995574 4.120278 6.556897 4.579148 44 H 2.813147 5.156260 2.673822 3.644904 2.556493 45 H 4.109436 4.603039 3.785242 2.558525 3.022953 46 H 4.246894 7.426854 6.270558 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062229 7.887435 5.749509 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312212 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804082 10.085923 7.324333 5.425827 42 H 11.096135 12.249482 13.922043 11.567600 9.485602 43 H 9.734721 11.177352 13.144220 11.543628 9.235728 44 H 6.030626 7.107234 9.061296 8.306277 6.113497 45 H 4.832589 5.528733 7.345071 6.678547 4.606688 46 H 5.807080 6.876326 8.453217 6.377310 4.041499 47 H 5.372213 6.965023 8.864995 7.545765 5.158422 48 H 6.703000 8.111939 9.924033 8.087214 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390570 6.054328 4.766694 4.410516 47 H 4.896105 6.869989 5.981361 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668794742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3137 1508. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000020 0.000000702 0.000000371 2 9 0.000000340 0.000001104 0.000000655 3 9 -0.000000423 0.000000322 -0.000000135 4 8 -0.000000131 -0.000000062 -0.000000109 5 7 0.000000767 -0.000000298 0.000000518 6 7 0.000000552 -0.000000442 -0.000000014 7 7 0.000001307 -0.000000413 0.000000399 8 7 -0.000000183 0.000000028 -0.000000150 9 7 -0.000000393 -0.000002071 -0.000001133 10 6 0.000000952 -0.000000838 0.000000275 11 6 0.000000704 -0.000000309 0.000000542 12 6 0.000000595 0.000000316 0.000000354 13 6 -0.000000022 0.000000359 0.000000149 14 6 -0.000000211 0.000000637 0.000000140 15 6 -0.000000653 0.000000861 -0.000000002 16 6 -0.000000093 0.000000421 0.000000215 17 6 -0.000000087 0.000000272 0.000000096 18 6 -0.000000107 0.000000047 -0.000000188 19 6 -0.000000500 -0.000001624 -0.000001095 20 6 -0.000000189 -0.000000488 -0.000000364 21 6 -0.000000048 -0.000000652 -0.000000240 22 6 -0.000000043 -0.000001102 -0.000000532 23 6 -0.000000216 -0.000001353 -0.000000692 24 6 -0.000000448 -0.000001134 -0.000000669 25 6 -0.000000387 -0.000000730 -0.000000592 26 6 -0.000000026 0.000000528 0.000000219 27 6 -0.000000250 0.000000329 0.000000075 28 6 -0.000000275 0.000000545 0.000000067 29 6 -0.000000106 0.000000905 0.000000321 30 6 0.000000054 0.000001093 0.000000591 31 6 0.000000122 0.000000892 0.000000460 32 1 0.000001052 -0.000001129 0.000000101 33 1 0.000000904 0.000000235 0.000000575 34 1 -0.000000111 -0.000000179 -0.000000158 35 1 -0.000000040 0.000000932 0.000000397 36 1 -0.000000001 0.000000279 0.000000133 37 1 0.000000118 -0.000000482 -0.000000124 38 1 -0.000000001 -0.000001181 -0.000000520 39 1 -0.000000625 -0.000001301 -0.000000964 40 1 -0.000000505 -0.000000582 -0.000000573 41 1 -0.000000333 0.000000037 -0.000000172 42 1 -0.000000154 0.000001043 0.000000358 43 1 0.000000203 0.000001392 0.000000725 44 1 0.000000640 0.000000458 0.000000620 45 1 0.000000538 0.000000058 0.000000291 46 1 -0.000000789 0.000000537 -0.000000230 47 1 -0.000000788 0.000001040 -0.000000013 48 1 -0.000000687 0.000000994 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000610 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 0.000000048 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= 9.09D-12 DEPred=-8.34D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00517 Eigenvalues --- 0.00795 0.00939 0.01194 0.01411 0.01624 Eigenvalues --- 0.01797 0.01916 0.02040 0.02068 0.02076 Eigenvalues --- 0.02129 0.02139 0.02168 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02223 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02299 0.02396 Eigenvalues --- 0.02486 0.02501 0.03107 0.04614 0.04625 Eigenvalues --- 0.04867 0.05097 0.05433 0.05539 0.05579 Eigenvalues --- 0.05775 0.05980 0.06550 0.06712 0.07075 Eigenvalues --- 0.07417 0.08537 0.08563 0.09816 0.12600 Eigenvalues --- 0.14962 0.15533 0.15808 0.15851 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16021 0.16100 0.16161 0.16879 0.18322 Eigenvalues --- 0.18832 0.19298 0.20667 0.21998 0.22068 Eigenvalues --- 0.22326 0.22923 0.23079 0.23362 0.23852 Eigenvalues --- 0.24032 0.24617 0.24727 0.24855 0.24966 Eigenvalues --- 0.25075 0.25137 0.25806 0.25987 0.26818 Eigenvalues --- 0.27408 0.29181 0.29438 0.29535 0.31103 Eigenvalues --- 0.32368 0.33511 0.34417 0.34484 0.34524 Eigenvalues --- 0.34584 0.34702 0.34816 0.35254 0.35334 Eigenvalues --- 0.35414 0.35457 0.35468 0.35493 0.35561 Eigenvalues --- 0.35693 0.35954 0.35969 0.36362 0.36785 Eigenvalues --- 0.39724 0.40246 0.40898 0.41787 0.42331 Eigenvalues --- 0.42872 0.44081 0.45366 0.45712 0.46567 Eigenvalues --- 0.46746 0.46817 0.47472 0.47559 0.47815 Eigenvalues --- 0.47995 0.48379 0.49252 0.50902 0.51613 Eigenvalues --- 0.52215 0.53667 0.54238 0.56060 0.59253 Eigenvalues --- 0.63169 0.67510 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.11615563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90211069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 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0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 -0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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-3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92938 -0.00000 0.00000 -0.00001 -0.00001 0.92937 D31 3.04390 -0.00000 0.00000 -0.00001 -0.00001 3.04389 D32 -1.12513 -0.00000 0.00000 -0.00001 -0.00001 -1.12514 D33 3.05776 -0.00000 0.00000 -0.00001 -0.00001 3.05776 D34 -1.11090 -0.00000 0.00000 -0.00001 -0.00001 -1.11091 D35 1.00325 -0.00000 0.00000 -0.00001 -0.00001 1.00325 D36 -1.13861 -0.00000 0.00000 -0.00001 -0.00001 -1.13861 D37 0.97591 0.00000 0.00000 -0.00001 -0.00001 0.97591 D38 3.09007 0.00000 0.00000 -0.00001 -0.00001 3.09006 D39 -1.05801 0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 -0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11580 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 0.00000 0.00000 -0.00000 -0.00000 1.02639 D45 1.00835 -0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D47 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0.01325 -0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000030 0.000004 NO Predicted change in Energy=-1.534942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979440 6.699204 2 9 0 -1.993399 10.817141 2.790044 3 9 0 2.391246 9.345351 -0.041549 4 8 0 1.083782 8.428271 4.480475 5 7 0 1.110925 11.214480 5.090747 6 7 0 2.125431 10.941164 5.939235 7 7 0 2.681452 12.650942 4.565652 8 7 0 -0.489315 7.380111 6.492300 9 7 0 3.766274 4.199846 11.972367 10 6 0 3.039741 11.827357 5.584475 11 6 0 1.459952 12.231497 4.281587 12 6 0 -0.109707 10.439038 5.114132 13 6 0 -0.053206 9.196324 4.182530 14 6 0 -1.352522 8.344491 4.379652 15 6 0 -1.369710 7.119361 3.455903 16 6 0 -1.475292 7.895662 5.810219 17 6 0 -2.183648 7.277652 8.054276 18 6 0 -0.864023 7.030415 7.772158 19 6 0 2.981169 4.681896 11.262227 20 6 0 0.123649 6.433704 8.681931 21 6 0 -0.110580 6.362914 10.063664 22 6 0 0.820025 5.787072 10.912862 23 6 0 2.016342 5.273750 10.389948 24 6 0 2.265942 5.345755 9.012314 25 6 0 1.325519 5.921003 8.171962 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188305 9.284856 1.974574 28 6 0 1.302948 9.709531 0.659559 29 6 0 0.339070 10.493219 0.044141 30 6 0 -0.779467 10.860589 0.785690 31 6 0 -0.891988 10.436124 2.099959 32 1 0 3.997231 11.884325 6.085044 33 1 0 0.802105 12.631971 3.522945 34 1 0 0.898577 7.980672 5.330048 35 1 0 -2.210886 8.979400 4.143961 36 1 0 -2.733844 7.070001 8.960846 37 1 0 -1.020684 6.776288 10.485657 38 1 0 0.630835 5.739786 11.979828 39 1 0 3.190916 4.948761 8.607884 40 1 0 1.514035 5.969880 7.105405 41 1 0 1.960961 8.672109 2.421670 42 1 0 0.462178 10.806220 -0.986534 43 1 0 -1.566012 11.471828 0.357067 44 1 0 -0.941683 11.087891 4.836109 45 1 0 -0.251798 10.115171 6.146513 46 1 0 -0.489984 6.497030 3.635540 47 1 0 -2.265067 6.519404 3.637536 48 1 0 -1.371449 7.427344 2.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927375 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446991 3.884320 5.610110 2.852391 0.000000 6 N 5.938582 5.186284 6.195729 3.086689 1.350502 7 N 7.633010 5.326335 5.677803 4.515613 2.192191 8 N 2.556053 5.270878 7.406146 2.760564 4.384918 9 N 9.349231 12.699507 13.141580 9.011315 10.179031 10 C 7.218849 5.844816 6.183288 4.074111 2.083198 11 C 6.596160 4.018798 5.280782 3.826956 1.345691 12 C 4.088707 3.015401 5.833693 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879161 2.439828 3.848515 15 C 3.715539 3.808666 5.597499 2.963548 5.059276 16 C 1.737233 4.233784 7.162046 2.932704 4.268572 17 C 1.714640 6.346362 9.526144 4.977155 5.927506 18 C 2.543228 6.358950 8.775518 4.072238 5.347596 19 C 8.188873 11.582981 12.242189 7.976689 9.179305 20 C 3.982869 7.642693 9.472001 4.748936 6.060292 21 C 4.699278 8.734454 10.829100 6.071590 7.054054 22 C 6.073834 9.959775 11.624509 6.958528 7.964823 23 C 6.764683 10.225740 11.204224 6.763324 8.012090 24 C 6.297187 9.316367 9.898733 5.606868 7.152250 25 C 4.981854 7.997026 8.962349 4.468994 6.128689 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666057 28 C 7.595395 4.078195 1.344831 4.035970 4.683713 29 C 7.844043 3.617364 2.352949 4.949713 5.155988 30 C 6.931762 2.343705 3.610221 4.799927 4.715118 31 C 5.611392 1.354436 4.068842 3.688089 3.682704 32 H 8.006540 6.919794 6.823542 4.796575 3.125392 33 H 6.777121 3.412564 5.102240 4.320567 2.136037 34 H 4.099456 4.781287 5.739727 0.977968 3.249595 35 H 2.845804 2.292964 6.231535 3.357354 4.114173 36 H 2.448624 7.257279 10.605983 6.040935 6.851030 37 H 4.423465 8.746264 11.360609 6.574196 7.303860 38 H 6.770121 10.822120 12.673306 7.979563 8.812616 39 H 7.122451 9.755115 9.735614 5.795042 7.480364 40 H 4.926399 7.377017 7.952500 3.622025 5.632688 41 H 6.561016 4.513738 2.589565 2.251128 3.782880 42 H 8.877505 4.504722 2.597775 5.994098 6.125430 43 H 7.374143 2.555514 4.510065 5.769501 5.444258 44 H 4.150825 2.316418 6.159254 3.361929 2.072213 45 H 3.497269 3.846013 6.772770 2.721230 2.044538 46 H 4.208523 4.651718 5.471326 2.630655 5.189882 47 H 3.463539 4.388917 6.572891 3.945771 5.962624 48 H 4.611339 3.467548 4.882057 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452401 6.445727 0.000000 9 N 9.194369 11.289699 7.632513 0.000000 10 C 1.321800 1.358184 5.749468 9.975567 0.000000 11 C 2.203547 1.322380 5.676517 11.356700 2.087242 12 C 2.434906 3.603320 3.376461 10.049186 3.473855 13 C 3.298021 4.422615 2.970498 10.011732 4.295824 14 C 4.612068 5.903649 2.477588 10.051342 5.733579 15 C 5.743617 6.945635 3.172191 10.364944 6.792592 16 C 4.717725 6.437403 1.305059 8.894107 5.991219 17 C 6.038450 8.044373 2.306736 7.760535 7.354150 18 C 5.252656 7.378509 1.378669 6.862473 6.560181 19 C 8.261052 10.413436 6.486665 1.163211 9.126769 20 C 5.643289 7.882903 2.462904 5.393126 6.869448 21 C 6.555229 8.806979 3.732662 4.832391 7.736135 22 C 7.280502 9.532298 4.877859 3.510302 8.354872 23 C 7.206965 9.422726 5.089866 2.592215 8.190829 24 C 6.385308 8.562196 4.252118 3.510843 7.372924 25 C 5.552202 7.754747 2.871215 4.833503 6.672230 26 C 4.023646 4.382611 4.427036 11.345402 4.659536 27 C 4.397738 4.502633 5.181922 11.509089 4.787850 28 C 5.483464 5.080328 6.531407 12.822021 5.635284 29 C 6.176073 5.530513 7.208081 13.915274 6.306254 30 C 5.916414 5.428760 6.690539 13.790250 6.208810 31 C 4.909167 4.873862 5.366007 12.571993 5.434691 32 H 2.101058 2.151169 6.370470 9.683240 1.081943 33 H 3.232411 2.149312 6.169836 12.299584 3.147114 34 H 3.262022 5.057110 1.907288 8.163255 4.409795 35 H 5.086765 6.131315 3.322083 10.947809 6.144512 36 H 6.908588 8.932528 3.350790 7.717422 8.207716 37 H 6.922008 9.124902 4.073556 5.635897 8.125389 38 H 8.110297 10.341138 5.835955 3.493201 9.152152 39 H 6.645738 8.713368 4.891958 3.494518 7.515247 40 H 5.142706 7.242223 2.525482 5.647382 6.241077 41 H 4.189144 4.576775 4.923733 10.699351 4.595942 42 H 7.123966 6.257391 8.281094 14.916244 7.131950 43 H 6.713341 6.094542 7.452685 14.704767 6.976041 44 H 3.262760 3.955172 4.085981 10.978898 4.118082 45 H 2.525163 4.187268 2.767046 9.223696 3.752558 46 H 5.647808 6.985252 2.990136 9.638230 6.683538 47 H 6.642760 7.932541 3.470417 10.546413 7.752801 48 H 6.086726 6.954825 4.179229 11.326939 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798796 2.543852 1.566110 0.000000 15 C 5.901075 3.918877 2.564166 1.534455 0.000000 16 C 5.454524 2.969532 2.522582 1.504341 2.481249 17 C 7.214540 4.789576 4.817728 3.915581 4.672535 18 C 6.681033 4.387802 4.270130 3.670766 4.346687 19 C 10.394225 8.972027 8.928024 8.919940 9.263373 20 C 7.400213 5.369018 5.282799 4.933538 5.478286 21 C 8.386850 6.411915 6.528341 6.146305 6.769057 22 C 9.268977 7.492026 7.594926 7.344603 7.885187 23 C 9.275339 7.683393 7.629001 7.543366 7.934269 24 C 8.393023 6.839668 6.597889 6.599034 6.872943 25 C 7.414541 5.641173 5.342675 5.237061 5.562511 26 C 3.319218 2.518462 1.525002 2.538021 2.997933 27 C 3.752172 3.588008 2.534612 3.622773 3.664307 28 C 4.416339 4.729799 3.809706 4.770109 4.655279 29 C 4.715287 5.090103 4.354547 5.125931 5.093424 30 C 4.372148 4.400193 3.851721 4.424444 4.634135 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220244 6.637668 7.643384 33 H 1.081055 2.858712 3.601427 4.874305 5.925382 34 H 4.414060 2.665862 1.923668 2.470438 3.065845 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131693 5.747496 5.877020 4.951738 5.671657 37 H 8.625738 6.564975 6.820704 6.312898 7.046770 38 H 10.104092 8.352793 8.556485 8.275318 8.863561 39 H 8.645885 7.296818 6.939011 7.074727 7.214827 40 H 6.869114 5.155102 4.627027 4.613638 4.791258 41 H 4.047165 3.828715 2.726224 3.862667 3.817596 42 H 5.547979 6.138404 5.438438 6.176503 6.056731 43 H 5.013523 5.081058 4.701134 5.099706 5.346521 44 H 2.717201 1.091096 2.189654 2.811296 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091284 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515003 2.171271 1.092979 48 H 5.882934 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406290 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290466 6.763032 27 C 4.872041 7.236139 6.550308 10.519606 7.365542 28 C 6.126829 8.529491 7.903321 11.853696 8.745298 29 C 6.579275 8.992566 8.553402 12.907270 9.546596 30 C 5.875445 8.224445 7.967943 12.730925 9.097448 31 C 4.534338 6.862814 6.616153 11.491721 7.770022 32 H 6.777423 7.956291 7.073795 8.928079 7.173404 33 H 5.731560 7.623412 7.225595 11.307011 8.092834 34 H 2.423436 4.173220 3.158108 7.099990 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491721 1.080603 2.216028 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269244 9.752850 6.897612 42 H 7.643362 10.059196 9.629652 13.924252 10.616624 43 H 6.521814 8.787469 8.671938 13.627272 9.876285 44 H 3.379934 5.139746 5.008944 9.885370 6.130802 45 H 2.556609 3.927228 3.540235 8.132841 4.485813 46 H 2.766989 4.796154 4.187602 8.573796 5.083957 47 H 2.690425 4.482093 4.395356 9.435854 5.582046 48 H 3.436361 5.706848 5.403198 10.241528 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036428 9.077382 9.031161 7.922436 6.712278 27 C 8.698173 9.605369 9.359121 8.136805 7.052797 28 C 10.081423 10.988590 10.717535 9.473036 8.413658 29 C 10.846771 11.853617 11.708622 10.518429 9.377617 30 C 10.332342 11.439343 11.457360 10.361720 9.131675 31 C 8.978988 10.109992 10.189819 9.146859 7.884977 32 H 7.949183 8.401128 8.133623 7.370154 6.859627 33 H 9.105772 10.072926 10.137728 9.239314 8.180734 34 H 5.103201 5.998822 5.846317 4.729858 3.535674 35 H 6.804423 8.074367 8.403194 7.546272 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247650 9.040217 8.662874 7.388791 6.406109 42 H 11.923837 12.919579 12.745509 11.534609 10.415793 43 H 11.065139 12.224337 12.325102 11.275013 10.012251 44 H 7.095313 8.254043 8.567338 7.791127 6.554757 45 H 5.426182 6.526817 6.825729 6.107304 4.917461 46 H 6.440707 7.428296 7.307539 6.150631 4.920059 47 H 6.779485 7.936276 8.091798 7.127112 5.814758 48 H 7.831959 8.934997 8.935017 7.822221 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627703 5.616339 6.436208 7.197904 7.207498 33 H 3.174460 3.708070 4.121950 4.109834 3.623772 34 H 3.195852 3.611654 4.996592 5.879350 5.635685 35 H 2.766260 4.044013 5.002117 5.059886 4.106801 36 H 7.302186 8.312450 9.600738 10.033386 9.220700 37 H 8.340744 9.143910 10.514532 11.166458 10.527538 38 H 10.055711 10.629366 12.014953 12.850715 12.390331 39 H 8.144582 8.173920 9.455433 10.593004 10.578297 40 H 5.893376 6.117237 7.455097 8.467738 8.313722 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937795 4.995690 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324182 3.653414 4.731937 5.436452 5.219779 47 H 4.007326 4.726410 5.637020 5.956948 5.402400 48 H 2.666400 3.192197 3.926333 4.232133 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471680 0.000000 33 H 3.117143 4.163190 0.000000 34 H 4.434957 5.040850 4.990942 0.000000 35 H 2.835397 7.123700 4.775463 3.474626 0.000000 36 H 7.860978 8.761011 8.544543 5.215985 5.207847 37 H 9.150459 8.404577 9.278521 5.631555 6.818167 38 H 11.044745 9.156226 10.911023 7.022310 8.942668 39 H 9.441099 7.424076 9.518127 5.019114 8.084066 40 H 7.126765 6.495233 7.597652 2.752084 5.630488 41 H 3.369654 5.280628 4.270393 3.172603 4.523828 42 H 3.390749 7.979105 4.876917 6.933496 6.066672 43 H 2.136507 7.995595 4.120278 6.556898 4.579151 44 H 2.813145 5.156259 2.673833 3.644906 2.556498 45 H 4.109434 4.603035 3.785248 2.558528 3.022948 46 H 4.246891 7.426851 6.270540 2.645875 3.063030 47 H 4.426081 8.601689 6.839894 3.874087 2.512167 48 H 3.062226 7.887439 5.749495 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472257 0.000000 41 H 8.207848 8.804104 10.085938 7.324299 5.425787 42 H 11.096136 12.249506 13.922060 11.567570 9.485571 43 H 9.734727 11.177380 13.144239 11.543602 9.235701 44 H 6.030649 7.107289 9.061333 8.306237 6.113451 45 H 4.832606 5.528789 7.345108 6.678505 4.606635 46 H 5.807072 6.876317 8.453213 6.377332 4.041527 47 H 5.372200 6.965001 8.864981 7.545795 5.158459 48 H 6.702992 8.111934 9.924031 8.087228 5.702674 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566529 7.201921 6.089774 1.771802 0.000000 46 H 3.494508 6.390563 6.054323 4.766697 4.410517 47 H 4.896099 6.869984 5.981359 4.904997 4.824703 48 H 3.557330 5.128204 4.538722 4.413891 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672249498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000021 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000023 0.000000723 0.000000306 2 9 0.000000300 0.000001094 0.000000670 3 9 -0.000000457 0.000000360 -0.000000132 4 8 -0.000000110 -0.000000039 -0.000000302 5 7 0.000000670 0.000000015 0.000000171 6 7 0.000000989 -0.000000720 0.000000436 7 7 0.000000808 -0.000000605 0.000000314 8 7 -0.000000341 0.000000159 -0.000000120 9 7 -0.000000457 -0.000002038 -0.000001189 10 6 0.000000870 -0.000000805 0.000000179 11 6 0.000001064 0.000000070 0.000000508 12 6 0.000000449 -0.000000048 0.000000358 13 6 0.000000098 0.000000439 0.000000141 14 6 -0.000000173 0.000000587 0.000000233 15 6 -0.000000627 0.000000781 -0.000000020 16 6 -0.000000009 0.000000452 0.000000016 17 6 0.000000002 0.000000347 0.000000048 18 6 -0.000000146 -0.000000212 0.000000116 19 6 -0.000000260 -0.000001781 -0.000000879 20 6 -0.000000187 -0.000000458 -0.000000279 21 6 -0.000000045 -0.000000637 -0.000000409 22 6 -0.000000022 -0.000001042 -0.000000570 23 6 -0.000000405 -0.000001259 -0.000000740 24 6 -0.000000520 -0.000001130 -0.000000826 25 6 -0.000000370 -0.000000747 -0.000000507 26 6 0.000000015 0.000000508 0.000000242 27 6 -0.000000161 0.000000346 -0.000000047 28 6 -0.000000311 0.000000508 0.000000169 29 6 -0.000000089 0.000000916 0.000000301 30 6 0.000000113 0.000001095 0.000000463 31 6 0.000000067 0.000000956 0.000000501 32 1 0.000001002 -0.000001135 0.000000099 33 1 0.000000942 0.000000162 0.000000684 34 1 -0.000000277 -0.000000147 0.000000015 35 1 -0.000000027 0.000000981 0.000000385 36 1 0.000000072 0.000000267 0.000000160 37 1 0.000000133 -0.000000427 -0.000000120 38 1 0.000000040 -0.000001164 -0.000000493 39 1 -0.000000623 -0.000001362 -0.000000941 40 1 -0.000000540 -0.000000639 -0.000000588 41 1 -0.000000346 0.000000070 -0.000000186 42 1 -0.000000157 0.000001037 0.000000380 43 1 0.000000185 0.000001392 0.000000733 44 1 0.000000652 0.000000482 0.000000528 45 1 0.000000526 0.000000073 0.000000420 46 1 -0.000000814 0.000000552 -0.000000247 47 1 -0.000000808 0.000001027 -0.000000018 48 1 -0.000000693 0.000000998 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000612 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 0.000000056 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= -2.46D-11 DEPred=-1.53D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00303 0.00401 0.00482 Eigenvalues --- 0.00801 0.00946 0.01214 0.01405 0.01626 Eigenvalues --- 0.01796 0.01917 0.02041 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02168 0.02176 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02224 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02299 0.02399 Eigenvalues --- 0.02486 0.02500 0.03113 0.04619 0.04638 Eigenvalues --- 0.04903 0.05100 0.05424 0.05539 0.05581 Eigenvalues --- 0.05737 0.05998 0.06591 0.06713 0.07069 Eigenvalues --- 0.07413 0.08541 0.08559 0.09834 0.12598 Eigenvalues --- 0.14946 0.15540 0.15817 0.15859 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16021 0.16104 0.16156 0.16866 0.18414 Eigenvalues --- 0.18900 0.19292 0.20735 0.22016 0.22136 Eigenvalues --- 0.22379 0.22930 0.23089 0.23350 0.23850 Eigenvalues --- 0.24032 0.24615 0.24730 0.24855 0.24963 Eigenvalues --- 0.25076 0.25130 0.25802 0.26005 0.26770 Eigenvalues --- 0.27426 0.29168 0.29437 0.29519 0.31100 Eigenvalues --- 0.32400 0.33490 0.34438 0.34488 0.34528 Eigenvalues --- 0.34606 0.34698 0.34817 0.35267 0.35336 Eigenvalues --- 0.35414 0.35455 0.35468 0.35493 0.35565 Eigenvalues --- 0.35693 0.35948 0.35969 0.36380 0.36778 Eigenvalues --- 0.39740 0.40259 0.40924 0.41784 0.42335 Eigenvalues --- 0.42880 0.44124 0.45365 0.45752 0.46567 Eigenvalues --- 0.46742 0.46817 0.47467 0.47545 0.47831 Eigenvalues --- 0.47995 0.48380 0.49233 0.50909 0.51632 Eigenvalues --- 0.52309 0.53687 0.54234 0.56047 0.59247 Eigenvalues --- 0.63140 0.67558 1.25922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.24149576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88631121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11218 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 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0.00000 3.13966 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.863381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979450 6.699204 2 9 0 -1.993400 10.817130 2.790042 3 9 0 2.391262 9.345371 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125433 10.941171 5.939218 7 7 0 2.681415 12.650979 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766261 4.199819 11.972367 10 6 0 3.039727 11.827381 5.584460 11 6 0 1.459917 12.231523 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344482 4.379648 15 6 0 -1.369696 7.119350 3.455900 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183641 7.277664 8.054278 18 6 0 -0.864019 7.030415 7.772158 19 6 0 2.981159 4.681875 11.262227 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110555 6.362961 10.063670 22 6 0 0.820046 5.787114 10.912869 23 6 0 2.016336 5.273735 10.389948 24 6 0 2.265912 5.345690 9.012307 25 6 0 1.325494 5.920945 8.171955 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785691 31 6 0 -0.891985 10.436120 2.099959 32 1 0 3.997222 11.884355 6.085018 33 1 0 0.802055 12.632000 3.522971 34 1 0 0.898582 7.980670 5.330049 35 1 0 -2.210881 8.979388 4.143953 36 1 0 -2.733835 7.070019 8.960851 37 1 0 -1.020638 6.776381 10.485667 38 1 0 0.630875 5.739868 11.979840 39 1 0 3.190866 4.948652 8.607872 40 1 0 1.513991 5.969784 7.105393 41 1 0 1.960974 8.672121 2.421674 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941693 11.087877 4.836114 45 1 0 -0.251796 10.115163 6.146515 46 1 0 -0.489969 6.497023 3.635542 47 1 0 -2.265052 6.519391 3.637531 48 1 0 -1.371431 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884314 5.610104 2.852398 0.000000 6 N 5.938578 5.186278 6.195703 3.086686 1.350502 7 N 7.632992 5.326321 5.677807 4.515633 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699511 13.141588 9.011320 10.179054 10 C 7.218842 5.844805 6.183266 4.074119 2.083198 11 C 6.596137 4.018786 5.280797 3.826978 1.345691 12 C 4.088689 3.015403 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879164 2.439828 3.848516 15 C 3.715548 3.808668 5.597506 2.963546 5.059277 16 C 1.737234 4.233781 7.162049 2.932703 4.268572 17 C 1.714641 6.346353 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775522 4.072238 5.347597 19 C 8.188872 11.582984 12.242196 7.976694 9.179326 20 C 3.982868 7.642691 9.472005 4.748936 6.060299 21 C 4.699279 8.734437 10.829089 6.071574 7.054025 22 C 6.073834 9.959762 11.624501 6.958516 7.964804 23 C 6.764681 10.225741 11.204231 6.763327 8.012108 24 C 6.297185 9.316382 9.898754 5.606889 7.152303 25 C 4.981851 7.997041 8.962370 4.469017 6.128742 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611385 1.354436 4.068841 3.688089 3.682698 32 H 8.006538 6.919782 6.823510 4.796580 3.125392 33 H 6.777091 3.412551 5.102280 4.320595 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231535 3.357353 4.114171 36 H 2.448625 7.257270 10.605985 6.040932 6.851017 37 H 4.423467 8.746231 11.360585 6.574166 7.303798 38 H 6.770123 10.822098 12.673289 7.979543 8.812577 39 H 7.122448 9.755142 9.735650 5.795077 7.480446 40 H 4.926394 7.377046 7.952539 3.622073 5.632778 41 H 6.561018 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510064 5.769501 5.444250 44 H 4.150797 2.316420 6.159257 3.361929 2.072212 45 H 3.497254 3.846018 6.772768 2.721227 2.044539 46 H 4.208532 4.651720 5.471336 2.630653 5.189886 47 H 3.463554 4.388917 6.572899 3.945770 5.962626 48 H 4.611347 3.467551 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194402 11.289746 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975616 0.000000 11 C 2.203547 1.322380 5.676528 11.356734 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422621 2.970500 10.011737 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172187 10.364936 6.792594 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038451 8.044363 2.306736 7.760533 7.354149 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261083 10.413479 6.486665 1.163211 9.126814 20 C 5.643306 7.882921 2.462904 5.393125 6.869470 21 C 6.555209 8.806954 3.732658 4.832392 7.736116 22 C 7.280491 9.532285 4.877856 3.510302 8.354864 23 C 7.206992 9.422762 5.089866 2.592215 8.190869 24 C 6.385375 8.562277 4.252121 3.510843 7.373008 25 C 5.552269 7.754823 2.871220 4.833503 6.672310 26 C 4.023632 4.382612 4.427037 11.345407 4.659526 27 C 4.397717 4.502639 5.181925 11.509095 4.787836 28 C 5.483440 5.080327 6.531410 12.822028 5.635264 29 C 6.176051 5.530505 7.208082 13.915280 6.306232 30 C 5.916397 5.428747 6.690540 13.790256 6.208791 31 C 4.909154 4.873852 5.366007 12.571998 5.434677 32 H 2.101058 2.151169 6.370492 9.683300 1.081943 33 H 3.232411 2.149312 6.169843 12.299613 3.147114 34 H 3.262027 5.057132 1.907289 8.163259 4.409810 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908587 8.932513 3.350790 7.717417 8.207712 37 H 6.921953 9.124836 4.073547 5.635898 8.125330 38 H 8.110264 10.341098 5.835950 3.493201 9.152119 39 H 6.645837 8.713489 4.891964 3.494518 7.515370 40 H 5.142812 7.242342 2.525491 5.647382 6.241198 41 H 4.189122 4.576788 4.923737 10.699358 4.595932 42 H 7.123943 6.257381 8.281096 14.916251 7.131926 43 H 6.713326 6.094525 7.452685 14.704772 6.976021 44 H 3.262763 3.955167 4.085975 10.978901 4.118081 45 H 2.525169 4.187267 2.767045 9.223699 3.752562 46 H 5.647805 6.985267 2.990131 9.638220 6.683544 47 H 6.642760 7.932548 3.470413 10.546404 7.752804 48 H 6.086719 6.954831 4.179226 11.326931 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214523 4.789560 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270129 3.670766 4.346688 19 C 10.394255 8.972033 8.928027 8.919939 9.263367 20 C 7.400222 5.369014 5.282798 4.933538 5.478284 21 C 8.386820 6.411884 6.528325 6.146299 6.769060 22 C 9.268958 7.492003 7.594913 7.344598 7.885189 23 C 9.275363 7.683396 7.629004 7.543365 7.934263 24 C 8.393088 6.839697 6.597907 6.599038 6.872930 25 C 7.414603 5.641204 5.342695 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622776 3.664313 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090103 4.354547 5.125932 5.093430 30 C 4.372145 4.400193 3.851721 4.424444 4.634140 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858710 3.601441 4.874308 5.925395 34 H 4.414079 2.665861 1.923667 2.470437 3.065842 35 H 4.906127 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671666 37 H 8.625670 6.564919 6.820673 6.312888 7.046779 38 H 10.104050 8.352755 8.556464 8.275311 8.863566 39 H 8.645984 7.296867 6.939042 7.074733 7.214809 40 H 6.869215 5.155162 4.627068 4.613646 4.791236 41 H 4.047186 3.828713 2.726225 3.862670 3.817602 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081059 4.701134 5.099706 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241243 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610916 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290471 6.763032 27 C 4.872042 7.236139 6.550309 10.519612 7.365544 28 C 6.126830 8.529491 7.903323 11.853702 8.745301 29 C 6.579276 8.992564 8.553402 12.907276 9.546597 30 C 5.875444 8.224440 7.967941 12.730930 9.097448 31 C 4.534336 6.862808 6.616150 11.491725 7.770022 32 H 6.777432 7.956297 7.073813 8.928135 7.173433 33 H 5.731555 7.623388 7.225589 11.307036 8.092838 34 H 2.423435 4.173217 3.158107 7.099994 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408061 39 H 6.187463 5.883544 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592446 2.152612 41 H 4.888047 7.130819 6.269247 9.752857 6.897616 42 H 7.643362 10.059194 9.629652 13.924258 10.616626 43 H 6.521812 8.787463 8.671935 13.627276 9.876284 44 H 3.379922 5.139722 5.008930 9.885371 6.130794 45 H 2.556606 3.927211 3.540226 8.132842 4.485807 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482105 4.395359 9.435846 5.582044 48 H 3.436361 5.706854 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077371 9.031164 7.922455 6.712298 27 C 8.698161 9.605359 9.359126 8.136826 7.052819 28 C 10.081411 10.988581 10.717540 9.473056 8.413679 29 C 10.846758 11.853606 11.708626 10.518448 9.377636 30 C 10.332327 11.439331 11.457363 10.361738 9.131692 31 C 8.978972 10.109979 10.189822 9.146876 7.884995 32 H 7.949169 8.401127 8.133673 7.370250 6.859715 33 H 9.105737 10.072903 10.137747 9.239372 8.180788 34 H 5.103186 5.998811 5.846320 4.729877 3.535696 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142709 1.084191 41 H 8.247639 9.040208 8.662880 7.388814 6.406132 42 H 11.923824 12.919569 12.745513 11.534628 10.415811 43 H 11.065123 12.224325 12.325104 11.275030 10.012268 44 H 7.095277 8.254015 8.567337 7.791150 6.554781 45 H 5.426147 6.526789 6.825729 6.107330 4.917490 46 H 6.440711 7.428297 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127091 5.814736 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627689 5.616318 6.436180 7.197875 7.207474 33 H 3.174480 3.708104 4.121985 4.109858 3.623782 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033384 9.220695 37 H 8.340715 9.143883 10.514506 11.166430 10.527509 38 H 10.055691 10.629347 12.014935 12.850696 12.390311 39 H 8.144613 8.173955 9.455467 10.593036 10.578327 40 H 5.893414 6.117278 7.455135 8.467773 8.313755 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463041 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653423 4.731946 5.436460 5.219785 47 H 4.007329 4.726415 5.637026 5.956953 5.402403 48 H 2.666403 3.192201 3.926339 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040864 4.990964 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761015 8.544512 5.215982 5.207847 37 H 9.150428 8.404524 9.278449 5.631529 6.818156 38 H 11.044724 9.156197 10.910977 7.022292 8.942661 39 H 9.441128 7.424216 9.518218 5.019146 8.084075 40 H 7.126798 6.495364 7.597744 2.752133 5.630498 41 H 3.369654 5.280610 4.270431 3.172605 4.523830 42 H 3.390749 7.979073 4.876940 6.933497 6.066671 43 H 2.136507 7.995571 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644903 2.556492 45 H 4.109436 4.603040 3.785242 2.558524 3.022954 46 H 4.246895 7.426854 6.270561 2.645871 3.063030 47 H 4.426082 8.601692 6.839901 3.874084 2.512167 48 H 3.062230 7.887434 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312214 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804080 10.085921 7.324336 5.425831 42 H 11.096135 12.249479 13.922041 11.567603 9.485605 43 H 9.734721 11.177349 13.144218 11.543630 9.235731 44 H 6.030623 7.107227 9.061291 8.306280 6.113500 45 H 4.832588 5.528727 7.345066 6.678550 4.606692 46 H 5.807080 6.876327 8.453218 6.377309 4.041498 47 H 5.372214 6.965025 8.864997 7.545764 5.158420 48 H 6.703000 8.111939 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410516 47 H 4.896106 6.869989 5.981361 4.904992 4.824704 48 H 3.557334 5.128211 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668406627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000025 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1352 736. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000038 0.000000683 0.000000412 2 9 0.000000352 0.000001094 0.000000662 3 9 -0.000000417 0.000000319 -0.000000134 4 8 -0.000000086 -0.000000091 -0.000000118 5 7 0.000000617 -0.000000318 0.000000486 6 7 0.000000640 -0.000000477 0.000000095 7 7 0.000001316 -0.000000532 0.000000506 8 7 -0.000000097 0.000000010 -0.000000193 9 7 -0.000000423 -0.000002057 -0.000001160 10 6 0.000000963 -0.000000692 0.000000134 11 6 0.000000811 -0.000000229 0.000000508 12 6 0.000000576 0.000000285 0.000000326 13 6 -0.000000042 0.000000349 0.000000166 14 6 -0.000000207 0.000000598 0.000000144 15 6 -0.000000668 0.000000890 0.000000005 16 6 -0.000000191 0.000000459 0.000000207 17 6 -0.000000121 0.000000299 0.000000060 18 6 -0.000000142 0.000000035 -0.000000103 19 6 -0.000000380 -0.000001685 -0.000000987 20 6 -0.000000176 -0.000000486 -0.000000393 21 6 -0.000000064 -0.000000640 -0.000000258 22 6 -0.000000112 -0.000001074 -0.000000509 23 6 -0.000000245 -0.000001342 -0.000000727 24 6 -0.000000435 -0.000001128 -0.000000729 25 6 -0.000000417 -0.000000708 -0.000000605 26 6 -0.000000041 0.000000535 0.000000218 27 6 -0.000000215 0.000000316 0.000000055 28 6 -0.000000312 0.000000577 0.000000041 29 6 -0.000000093 0.000000890 0.000000336 30 6 0.000000075 0.000001080 0.000000597 31 6 0.000000083 0.000000922 0.000000434 32 1 0.000001015 -0.000001149 0.000000102 33 1 0.000000878 0.000000241 0.000000568 34 1 -0.000000122 -0.000000179 -0.000000142 35 1 -0.000000033 0.000000942 0.000000394 36 1 -0.000000003 0.000000281 0.000000120 37 1 0.000000133 -0.000000485 -0.000000118 38 1 0.000000007 -0.000001179 -0.000000502 39 1 -0.000000614 -0.000001319 -0.000000964 40 1 -0.000000499 -0.000000595 -0.000000569 41 1 -0.000000335 0.000000034 -0.000000160 42 1 -0.000000157 0.000001042 0.000000366 43 1 0.000000204 0.000001389 0.000000727 44 1 0.000000643 0.000000474 0.000000625 45 1 0.000000538 0.000000052 0.000000306 46 1 -0.000000777 0.000000535 -0.000000227 47 1 -0.000000780 0.000001042 -0.000000016 48 1 -0.000000685 0.000000992 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 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= 4.37D-11 DEPred=-1.86D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00401 0.00507 Eigenvalues --- 0.00796 0.00942 0.01199 0.01412 0.01624 Eigenvalues --- 0.01797 0.01917 0.02041 0.02068 0.02077 Eigenvalues --- 0.02129 0.02140 0.02167 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02224 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02397 Eigenvalues --- 0.02486 0.02501 0.03110 0.04618 0.04626 Eigenvalues --- 0.04878 0.05095 0.05434 0.05539 0.05579 Eigenvalues --- 0.05766 0.05987 0.06566 0.06716 0.07080 Eigenvalues --- 0.07413 0.08533 0.08564 0.09827 0.12597 Eigenvalues --- 0.14952 0.15538 0.15806 0.15849 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16021 0.16103 0.16160 0.16874 0.18357 Eigenvalues --- 0.18843 0.19296 0.20654 0.22006 0.22085 Eigenvalues --- 0.22343 0.22926 0.23067 0.23361 0.23851 Eigenvalues --- 0.24029 0.24620 0.24727 0.24852 0.24965 Eigenvalues --- 0.25076 0.25133 0.25806 0.26012 0.26789 Eigenvalues --- 0.27408 0.29198 0.29438 0.29535 0.31109 Eigenvalues --- 0.32387 0.33493 0.34420 0.34483 0.34524 Eigenvalues --- 0.34588 0.34698 0.34814 0.35265 0.35335 Eigenvalues --- 0.35414 0.35453 0.35469 0.35492 0.35567 Eigenvalues --- 0.35693 0.35966 0.35969 0.36371 0.36769 Eigenvalues --- 0.39739 0.40246 0.40902 0.41783 0.42331 Eigenvalues --- 0.42867 0.44098 0.45366 0.45703 0.46571 Eigenvalues --- 0.46718 0.46816 0.47453 0.47554 0.47824 Eigenvalues --- 0.47994 0.48401 0.49215 0.50885 0.51580 Eigenvalues --- 0.52226 0.53681 0.54218 0.56063 0.59241 Eigenvalues --- 0.63212 0.67519 1.25905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.92552460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90353353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.107986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979443 6.699204 2 9 0 -1.993400 10.817138 2.790043 3 9 0 2.391250 9.345357 -0.041547 4 8 0 1.083783 8.428270 4.480475 5 7 0 1.110922 11.214481 5.090747 6 7 0 2.125430 10.941166 5.939233 7 7 0 2.681445 12.650948 4.565653 8 7 0 -0.489315 7.380108 6.492299 9 7 0 3.766273 4.199841 11.972366 10 6 0 3.039737 11.827361 5.584474 11 6 0 1.459945 12.231502 4.281590 12 6 0 -0.109708 10.439037 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369707 7.119358 3.455902 16 6 0 -1.475291 7.895661 5.810218 17 6 0 -2.183647 7.277655 8.054276 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981168 4.681892 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110573 6.362926 10.063665 22 6 0 0.820031 5.787083 10.912863 23 6 0 2.016342 5.273747 10.389948 24 6 0 2.265935 5.345740 9.012311 25 6 0 1.325513 5.920989 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709534 0.659561 29 6 0 0.339073 10.493221 0.044142 30 6 0 -0.779466 10.860589 0.785690 31 6 0 -0.891988 10.436123 2.099959 32 1 0 3.997227 11.884331 6.085041 33 1 0 0.802096 12.631976 3.522950 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210886 8.979397 4.143959 36 1 0 -2.733842 7.070006 8.960847 37 1 0 -1.020672 6.776311 10.485660 38 1 0 0.630846 5.739807 11.979831 39 1 0 3.190904 4.948735 8.607880 40 1 0 1.514024 5.969857 7.105401 41 1 0 1.960964 8.672113 2.421672 42 1 0 0.462181 10.806222 -0.986533 43 1 0 -1.566011 11.471826 0.357067 44 1 0 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6.346360 9.526144 4.977155 5.927503 18 C 2.543228 6.358949 8.775519 4.072238 5.347595 19 C 8.188873 11.582981 12.242189 7.976689 9.179308 20 C 3.982868 7.642692 9.472001 4.748935 6.060293 21 C 4.699279 8.734450 10.829096 6.071585 7.054045 22 C 6.073834 9.959772 11.624506 6.958524 7.964817 23 C 6.764682 10.225740 11.204224 6.763324 8.012093 24 C 6.297187 9.316370 9.898737 5.606872 7.152261 25 C 4.981853 7.997029 8.962353 4.468998 6.128701 26 C 5.267953 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666056 28 C 7.595395 4.078195 1.344831 4.035970 4.683712 29 C 7.844043 3.617364 2.352949 4.949713 5.155986 30 C 6.931761 2.343705 3.610220 4.799927 4.715117 31 C 5.611391 1.354436 4.068841 3.688089 3.682703 32 H 8.006538 6.919793 6.823535 4.796577 3.125392 33 H 6.777115 3.412563 5.102246 4.320572 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114173 36 H 2.448624 7.257277 10.605984 6.040934 6.851026 37 H 4.423466 8.746256 11.360603 6.574188 7.303844 38 H 6.770122 10.822114 12.673300 7.979557 8.812605 39 H 7.122450 9.755121 9.735621 5.795049 7.480382 40 H 4.926397 7.377023 7.952509 3.622036 5.632709 41 H 6.561016 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125428 43 H 7.374142 2.555514 4.510065 5.769501 5.444257 44 H 4.150819 2.316419 6.159254 3.361929 2.072213 45 H 3.497265 3.846014 6.772769 2.721230 2.044538 46 H 4.208525 4.651718 5.471329 2.630654 5.189882 47 H 3.463543 4.388917 6.572893 3.945771 5.962624 48 H 4.611341 3.467548 4.882059 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445730 0.000000 9 N 9.194374 11.289706 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975574 0.000000 11 C 2.203547 1.322380 5.676519 11.356705 2.087242 12 C 2.434906 3.603320 3.376461 10.049187 3.473855 13 C 3.298020 4.422616 2.970499 10.011732 4.295824 14 C 4.612068 5.903649 2.477587 10.051342 5.733579 15 C 5.743616 6.945637 3.172190 10.364942 6.792592 16 C 4.717726 6.437403 1.305059 8.894107 5.991219 17 C 6.038448 8.044370 2.306736 7.760535 7.354148 18 C 5.252657 7.378509 1.378669 6.862472 6.560182 19 C 8.261056 10.413442 6.486665 1.163211 9.126776 20 C 5.643291 7.882905 2.462904 5.393125 6.869451 21 C 6.555222 8.806970 3.732661 4.832392 7.736128 22 C 7.280497 9.532292 4.877858 3.510302 8.354866 23 C 7.206969 9.422732 5.089866 2.592215 8.190835 24 C 6.385322 8.562213 4.252119 3.510843 7.372941 25 C 5.552216 7.754763 2.871216 4.833503 6.672247 26 C 4.023644 4.382611 4.427036 11.345402 4.659535 27 C 4.397734 4.502634 5.181922 11.509089 4.787847 28 C 5.483459 5.080327 6.531407 12.822021 5.635280 29 C 6.176069 5.530512 7.208081 13.915274 6.306250 30 C 5.916411 5.428758 6.690539 13.790250 6.208807 31 C 4.909165 4.873861 5.366006 12.571993 5.434689 32 H 2.101058 2.151168 6.370474 9.683249 1.081943 33 H 3.232411 2.149312 6.169837 12.299588 3.147114 34 H 3.262023 5.057114 1.907288 8.163255 4.409798 35 H 5.086765 6.131314 3.322083 10.947809 6.144511 36 H 6.908586 8.932524 3.350790 7.717421 8.207713 37 H 6.921992 9.124884 4.073554 5.635897 8.125371 38 H 8.110286 10.341125 5.835953 3.493201 9.152140 39 H 6.645760 8.713394 4.891959 3.494518 7.515273 40 H 5.142731 7.242249 2.525484 5.647382 6.241104 41 H 4.189140 4.576777 4.923734 10.699351 4.595940 42 H 7.123962 6.257389 8.281095 14.916244 7.131945 43 H 6.713339 6.094540 7.452685 14.704768 6.976038 44 H 3.262761 3.955171 4.085980 10.978899 4.118082 45 H 2.525164 4.187268 2.767046 9.223696 3.752559 46 H 5.647808 6.985255 2.990134 9.638228 6.683539 47 H 6.642760 7.932543 3.470416 10.546411 7.752802 48 H 6.086725 6.954826 4.179228 11.326937 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214535 4.789572 4.817726 3.915581 4.672537 18 C 6.681032 4.387800 4.270130 3.670766 4.346688 19 C 10.394230 8.972028 8.928024 8.919940 9.263372 20 C 7.400213 5.369017 5.282798 4.933538 5.478286 21 C 8.386841 6.411907 6.528337 6.146303 6.769058 22 C 9.268970 7.492020 7.594922 7.344602 7.885188 23 C 9.275342 7.683393 7.629001 7.543365 7.934267 24 C 8.393036 6.839675 6.597893 6.599035 6.872940 25 C 7.414554 5.641180 5.342679 5.237062 5.562508 26 C 3.319219 2.518462 1.525002 2.538021 2.997933 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715288 5.090103 4.354547 5.125932 5.093425 30 C 4.372148 4.400193 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643384 33 H 1.081055 2.858711 3.601430 4.874306 5.925384 34 H 4.414063 2.665862 1.923668 2.470438 3.065845 35 H 4.906131 2.736189 2.168900 1.093366 2.154239 36 H 8.131687 5.747492 5.877019 4.951739 5.671659 37 H 8.625721 6.564962 6.820696 6.312896 7.046773 38 H 10.104080 8.352784 8.556479 8.275316 8.863563 39 H 8.645906 7.296829 6.939018 7.074728 7.214822 40 H 6.869136 5.155116 4.627037 4.613640 4.791253 41 H 4.047168 3.828714 2.726224 3.862668 3.817598 42 H 5.547979 6.138404 5.438438 6.176504 6.056732 43 H 5.013522 5.081058 4.701134 5.099706 5.346521 44 H 2.717200 1.091096 2.189653 2.811295 4.223435 45 H 3.299526 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756146 10.290466 6.763031 27 C 4.872041 7.236139 6.550308 10.519606 7.365542 28 C 6.126829 8.529491 7.903321 11.853696 8.745298 29 C 6.579276 8.992565 8.553402 12.907270 9.546596 30 C 5.875444 8.224444 7.967942 12.730926 9.097447 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777424 7.956290 7.073797 8.928087 7.173408 33 H 5.731559 7.623407 7.225593 11.307015 8.092834 34 H 2.423436 4.173219 3.158108 7.099990 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784471 4.035277 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269244 9.752850 6.897612 42 H 7.643362 10.059196 9.629652 13.924252 10.616624 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379932 5.139741 5.008942 9.885370 6.130801 45 H 2.556608 3.927224 3.540233 8.132841 4.485811 46 H 2.766990 4.796156 4.187602 8.573794 5.083956 47 H 2.690425 4.482096 4.395357 9.435853 5.582046 48 H 3.436361 5.706849 5.403198 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031161 7.922440 6.712282 27 C 8.698170 9.605366 9.359121 8.136809 7.052801 28 C 10.081419 10.988587 10.717535 9.473039 8.413662 29 C 10.846767 11.853614 11.708622 10.518432 9.377621 30 C 10.332338 11.439339 11.457360 10.361724 9.131678 31 C 8.978984 10.109988 10.189819 9.146862 7.884981 32 H 7.949175 8.401123 8.133631 7.370173 6.859645 33 H 9.105763 10.072919 10.137731 9.239326 8.180745 34 H 5.103196 5.998818 5.846317 4.729861 3.535678 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932185 4.252796 5.275711 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662874 7.388795 6.406113 42 H 11.923833 12.919576 12.745509 11.534612 10.415796 43 H 11.065135 12.224334 12.325102 11.275017 10.012255 44 H 7.095305 8.254036 8.567338 7.791133 6.554763 45 H 5.426174 6.526810 6.825729 6.107311 4.917468 46 H 6.440708 7.428296 7.307537 6.150627 4.920055 47 H 6.779489 7.936278 8.091797 7.127107 5.814752 48 H 7.831960 8.934997 8.935015 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627700 5.616335 6.436202 7.197898 7.207494 33 H 3.174463 3.708075 4.121956 4.109838 3.623774 34 H 3.195853 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340737 9.143903 10.514525 11.166451 10.527531 38 H 10.055706 10.629360 12.014948 12.850710 12.390326 39 H 8.144588 8.173927 9.455440 10.593010 10.578303 40 H 5.893384 6.117246 7.455105 8.467746 8.313730 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995690 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324183 3.653416 4.731939 5.436453 5.219780 47 H 4.007326 4.726411 5.637021 5.956949 5.402400 48 H 2.666400 3.192198 3.926334 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471678 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040853 4.990946 0.000000 35 H 2.835397 7.123700 4.775462 3.474626 0.000000 36 H 7.860977 8.761009 8.544536 5.215984 5.207847 37 H 9.150451 8.404560 9.278504 5.631548 6.818165 38 H 11.044740 9.156214 10.911011 7.022305 8.942666 39 H 9.441105 7.424106 9.518146 5.019121 8.084068 40 H 7.126772 6.495263 7.597673 2.752095 5.630491 41 H 3.369654 5.280624 4.270399 3.172603 4.523829 42 H 3.390749 7.979099 4.876920 6.933497 6.066673 43 H 2.136507 7.995591 4.120278 6.556898 4.579150 44 H 2.813145 5.156260 2.673830 3.644906 2.556497 45 H 4.109434 4.603036 3.785247 2.558527 3.022949 46 H 4.246891 7.426851 6.270544 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512167 48 H 3.062226 7.887439 5.749497 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312199 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764176 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804097 10.085933 7.324306 5.425796 42 H 11.096136 12.249499 13.922054 11.567577 9.485578 43 H 9.734726 11.177372 13.144234 11.543607 9.235708 44 H 6.030644 7.107275 9.061324 8.306247 6.113464 45 H 4.832601 5.528774 7.345098 6.678516 4.606649 46 H 5.807074 6.876320 8.453214 6.377326 4.041520 47 H 5.372204 6.965008 8.864986 7.545788 5.158450 48 H 6.702994 8.111936 9.924032 8.087224 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996110 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494510 6.390565 6.054324 4.766696 4.410517 47 H 4.896101 6.869985 5.981359 4.904996 4.824703 48 H 3.557332 5.128206 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671982131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000018 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2980 2773. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000035 0.000000740 0.000000295 2 9 0.000000309 0.000001097 0.000000663 3 9 -0.000000455 0.000000352 -0.000000130 4 8 -0.000000157 -0.000000020 -0.000000219 5 7 0.000000794 0.000000046 0.000000212 6 7 0.000000883 -0.000000711 0.000000349 7 7 0.000000804 -0.000000513 0.000000236 8 7 -0.000000295 0.000000122 -0.000000035 9 7 -0.000000425 -0.000002058 -0.000001160 10 6 0.000000873 -0.000000896 0.000000279 11 6 0.000000951 -0.000000017 0.000000485 12 6 0.000000486 0.000000030 0.000000366 13 6 0.000000112 0.000000405 0.000000154 14 6 -0.000000174 0.000000598 0.000000213 15 6 -0.000000636 0.000000783 -0.000000028 16 6 -0.000000082 0.000000455 0.000000046 17 6 0.000000051 0.000000320 0.000000055 18 6 -0.000000124 -0.000000181 0.000000025 19 6 -0.000000299 -0.000001757 -0.000000915 20 6 -0.000000202 -0.000000451 -0.000000307 21 6 -0.000000021 -0.000000642 -0.000000392 22 6 -0.000000063 -0.000001029 -0.000000542 23 6 -0.000000392 -0.000001258 -0.000000763 24 6 -0.000000506 -0.000001132 -0.000000838 25 6 -0.000000382 -0.000000752 -0.000000501 26 6 0.000000023 0.000000514 0.000000224 27 6 -0.000000191 0.000000349 -0.000000015 28 6 -0.000000283 0.000000507 0.000000144 29 6 -0.000000100 0.000000913 0.000000303 30 6 0.000000087 0.000001102 0.000000496 31 6 0.000000092 0.000000938 0.000000493 32 1 0.000001052 -0.000001130 0.000000119 33 1 0.000000969 0.000000161 0.000000699 34 1 -0.000000245 -0.000000134 -0.000000062 35 1 -0.000000031 0.000000965 0.000000390 36 1 0.000000047 0.000000269 0.000000163 37 1 0.000000128 -0.000000437 -0.000000118 38 1 0.000000036 -0.000001170 -0.000000498 39 1 -0.000000622 -0.000001353 -0.000000940 40 1 -0.000000529 -0.000000632 -0.000000575 41 1 -0.000000352 0.000000068 -0.000000187 42 1 -0.000000156 0.000001040 0.000000369 43 1 0.000000189 0.000001393 0.000000729 44 1 0.000000651 0.000000461 0.000000555 45 1 0.000000526 0.000000073 0.000000384 46 1 -0.000000812 0.000000549 -0.000000244 47 1 -0.000000803 0.000001028 -0.000000017 48 1 -0.000000693 0.000000993 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000610 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 0.000000044 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= 1.14D-11 DEPred=-1.11D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00400 0.00482 Eigenvalues --- 0.00801 0.00946 0.01214 0.01406 0.01625 Eigenvalues --- 0.01796 0.01917 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02168 0.02176 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02224 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02398 Eigenvalues --- 0.02486 0.02501 0.03114 0.04620 0.04637 Eigenvalues --- 0.04902 0.05099 0.05425 0.05539 0.05581 Eigenvalues --- 0.05740 0.06000 0.06592 0.06717 0.07074 Eigenvalues --- 0.07411 0.08537 0.08561 0.09838 0.12598 Eigenvalues --- 0.14950 0.15540 0.15816 0.15860 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16021 0.16106 0.16157 0.16861 0.18427 Eigenvalues --- 0.18905 0.19291 0.20711 0.22015 0.22131 Eigenvalues --- 0.22380 0.22932 0.23084 0.23349 0.23845 Eigenvalues --- 0.24026 0.24619 0.24730 0.24854 0.24963 Eigenvalues --- 0.25076 0.25128 0.25803 0.26022 0.26763 Eigenvalues --- 0.27425 0.29187 0.29438 0.29520 0.31105 Eigenvalues --- 0.32398 0.33482 0.34438 0.34488 0.34527 Eigenvalues --- 0.34607 0.34696 0.34815 0.35277 0.35337 Eigenvalues --- 0.35414 0.35453 0.35469 0.35492 0.35572 Eigenvalues --- 0.35694 0.35951 0.35970 0.36375 0.36772 Eigenvalues --- 0.39747 0.40268 0.40930 0.41786 0.42334 Eigenvalues --- 0.42878 0.44126 0.45365 0.45738 0.46566 Eigenvalues --- 0.46747 0.46818 0.47466 0.47549 0.47839 Eigenvalues --- 0.47995 0.48380 0.49198 0.50859 0.51607 Eigenvalues --- 0.52304 0.53694 0.54214 0.56052 0.59252 Eigenvalues --- 0.63174 0.67559 1.25926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.95017864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88724735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 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2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 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0.00000 3.13966 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000025 0.000004 NO Predicted change in Energy=-1.064761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979450 6.699205 2 9 0 -1.993400 10.817130 2.790042 3 9 0 2.391262 9.345371 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125433 10.941171 5.939217 7 7 0 2.681415 12.650978 4.565654 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766261 4.199819 11.972366 10 6 0 3.039727 11.827381 5.584460 11 6 0 1.459917 12.231523 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344482 4.379648 15 6 0 -1.369696 7.119350 3.455901 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183641 7.277664 8.054279 18 6 0 -0.864019 7.030415 7.772158 19 6 0 2.981159 4.681875 11.262227 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110556 6.362960 10.063670 22 6 0 0.820046 5.787113 10.912869 23 6 0 2.016336 5.273735 10.389948 24 6 0 2.265913 5.345691 9.012307 25 6 0 1.325494 5.920946 8.171955 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785691 31 6 0 -0.891985 10.436120 2.099959 32 1 0 3.997222 11.884355 6.085017 33 1 0 0.802055 12.632000 3.522971 34 1 0 0.898582 7.980669 5.330049 35 1 0 -2.210881 8.979388 4.143953 36 1 0 -2.733836 7.070019 8.960851 37 1 0 -1.020638 6.776380 10.485667 38 1 0 0.630874 5.739866 11.979840 39 1 0 3.190866 4.948654 8.607872 40 1 0 1.513991 5.969785 7.105393 41 1 0 1.960974 8.672121 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357067 44 1 0 -0.941693 11.087877 4.836114 45 1 0 -0.251796 10.115163 6.146515 46 1 0 -0.489969 6.497023 3.635542 47 1 0 -2.265052 6.519391 3.637531 48 1 0 -1.371431 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884314 5.610104 2.852398 0.000000 6 N 5.938578 5.186278 6.195702 3.086686 1.350502 7 N 7.632992 5.326321 5.677807 4.515633 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699511 13.141587 9.011319 10.179054 10 C 7.218842 5.844805 6.183266 4.074118 2.083198 11 C 6.596137 4.018786 5.280797 3.826978 1.345691 12 C 4.088689 3.015403 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879164 2.439828 3.848516 15 C 3.715549 3.808668 5.597506 2.963546 5.059277 16 C 1.737234 4.233781 7.162049 2.932703 4.268572 17 C 1.714640 6.346353 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072238 5.347597 19 C 8.188872 11.582984 12.242196 7.976693 9.179326 20 C 3.982868 7.642691 9.472005 4.748936 6.060299 21 C 4.699279 8.734437 10.829089 6.071574 7.054026 22 C 6.073834 9.959762 11.624501 6.958516 7.964804 23 C 6.764681 10.225741 11.204230 6.763327 8.012108 24 C 6.297185 9.316382 9.898754 5.606889 7.152302 25 C 4.981851 7.997041 8.962370 4.469017 6.128742 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611385 1.354436 4.068841 3.688089 3.682698 32 H 8.006538 6.919782 6.823509 4.796580 3.125392 33 H 6.777090 3.412551 5.102280 4.320595 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231535 3.357353 4.114171 36 H 2.448625 7.257270 10.605985 6.040931 6.851017 37 H 4.423467 8.746232 11.360586 6.574167 7.303800 38 H 6.770123 10.822098 12.673289 7.979543 8.812578 39 H 7.122448 9.755141 9.735648 5.795076 7.480444 40 H 4.926394 7.377045 7.952538 3.622072 5.632777 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150797 2.316420 6.159257 3.361929 2.072212 45 H 3.497254 3.846018 6.772767 2.721227 2.044539 46 H 4.208533 4.651720 5.471336 2.630653 5.189885 47 H 3.463555 4.388917 6.572898 3.945770 5.962626 48 H 4.611347 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194402 11.289746 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975616 0.000000 11 C 2.203547 1.322380 5.676528 11.356734 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422621 2.970500 10.011736 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172187 10.364936 6.792594 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038451 8.044363 2.306736 7.760533 7.354149 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261083 10.413479 6.486665 1.163211 9.126814 20 C 5.643306 7.882921 2.462904 5.393125 6.869471 21 C 6.555209 8.806955 3.732658 4.832392 7.736117 22 C 7.280491 9.532286 4.877856 3.510302 8.354865 23 C 7.206992 9.422762 5.089866 2.592215 8.190869 24 C 6.385374 8.562277 4.252121 3.510843 7.373007 25 C 5.552268 7.754822 2.871220 4.833503 6.672309 26 C 4.023632 4.382611 4.427037 11.345407 4.659526 27 C 4.397717 4.502638 5.181925 11.509095 4.787835 28 C 5.483439 5.080327 6.531410 12.822027 5.635264 29 C 6.176050 5.530505 7.208082 13.915280 6.306232 30 C 5.916396 5.428747 6.690540 13.790255 6.208790 31 C 4.909154 4.873852 5.366007 12.571998 5.434677 32 H 2.101058 2.151169 6.370492 9.683300 1.081943 33 H 3.232411 2.149312 6.169843 12.299613 3.147114 34 H 3.262027 5.057132 1.907290 8.163259 4.409810 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908588 8.932513 3.350790 7.717417 8.207712 37 H 6.921955 9.124838 4.073547 5.635898 8.125332 38 H 8.110265 10.341100 5.835950 3.493201 9.152120 39 H 6.645836 8.713488 4.891963 3.494518 7.515368 40 H 5.142811 7.242340 2.525490 5.647382 6.241197 41 H 4.189122 4.576788 4.923737 10.699358 4.595931 42 H 7.123943 6.257380 8.281096 14.916250 7.131925 43 H 6.713326 6.094524 7.452685 14.704772 6.976021 44 H 3.262763 3.955167 4.085975 10.978901 4.118081 45 H 2.525169 4.187267 2.767046 9.223698 3.752562 46 H 5.647805 6.985267 2.990130 9.638220 6.683543 47 H 6.642760 7.932547 3.470413 10.546403 7.752804 48 H 6.086719 6.954830 4.179225 11.326931 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214523 4.789560 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394255 8.972033 8.928027 8.919939 9.263366 20 C 7.400222 5.369014 5.282798 4.933538 5.478284 21 C 8.386821 6.411884 6.528325 6.146299 6.769060 22 C 9.268959 7.492003 7.594913 7.344598 7.885188 23 C 9.275363 7.683396 7.629004 7.543365 7.934263 24 C 8.393087 6.839696 6.597907 6.599037 6.872930 25 C 7.414602 5.641203 5.342695 5.237065 5.562498 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622776 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090103 4.354547 5.125932 5.093430 30 C 4.372144 4.400193 3.851721 4.424444 4.634140 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858710 3.601441 4.874308 5.925395 34 H 4.414080 2.665861 1.923668 2.470437 3.065841 35 H 4.906127 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671666 37 H 8.625672 6.564920 6.820673 6.312888 7.046778 38 H 10.104051 8.352756 8.556464 8.275311 8.863566 39 H 8.645983 7.296866 6.939042 7.074733 7.214809 40 H 6.869214 5.155161 4.627067 4.613646 4.791236 41 H 4.047186 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081059 4.701134 5.099706 5.346524 44 H 2.717194 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241243 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903323 11.853702 8.745301 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224440 7.967941 12.730930 9.097448 31 C 4.534336 6.862808 6.616150 11.491724 7.770022 32 H 6.777432 7.956297 7.073814 8.928135 7.173434 33 H 5.731555 7.623388 7.225589 11.307036 8.092838 34 H 2.423436 4.173217 3.158107 7.099994 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408061 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784475 4.035272 2.687833 4.592446 2.152612 41 H 4.888047 7.130819 6.269247 9.752856 6.897616 42 H 7.643362 10.059194 9.629652 13.924258 10.616626 43 H 6.521812 8.787463 8.671935 13.627276 9.876284 44 H 3.379922 5.139722 5.008930 9.885371 6.130793 45 H 2.556606 3.927211 3.540226 8.132842 4.485807 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482105 4.395358 9.435845 5.582044 48 H 3.436362 5.706854 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077371 9.031163 7.922454 6.712297 27 C 8.698161 9.605359 9.359126 8.136825 7.052818 28 C 10.081411 10.988581 10.717540 9.473055 8.413678 29 C 10.846758 11.853606 11.708626 10.518447 9.377636 30 C 10.332327 11.439331 11.457363 10.361737 9.131692 31 C 8.978973 10.109979 10.189822 9.146875 7.884994 32 H 7.949170 8.401128 8.133673 7.370249 6.859714 33 H 9.105738 10.072903 10.137747 9.239371 8.180787 34 H 5.103186 5.998811 5.846319 4.729876 3.535696 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662879 7.388813 6.406132 42 H 11.923824 12.919569 12.745513 11.534627 10.415811 43 H 11.065123 12.224325 12.325104 11.275029 10.012267 44 H 7.095278 8.254015 8.567336 7.791150 6.554780 45 H 5.426147 6.526790 6.825728 6.107330 4.917490 46 H 6.440711 7.428297 7.307530 6.150614 4.920042 47 H 6.779497 7.936283 8.091790 7.127091 5.814736 48 H 7.831961 8.934997 8.935010 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616318 6.436179 7.197874 7.207474 33 H 3.174481 3.708104 4.121985 4.109858 3.623782 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033384 9.220695 37 H 8.340715 9.143884 10.514506 11.166430 10.527509 38 H 10.055691 10.629347 12.014935 12.850696 12.390311 39 H 8.144613 8.173954 9.455466 10.593035 10.578326 40 H 5.893413 6.117277 7.455134 8.467772 8.313754 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219785 47 H 4.007329 4.726415 5.637026 5.956953 5.402403 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040864 4.990964 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761015 8.544512 5.215982 5.207847 37 H 9.150429 8.404526 9.278450 5.631529 6.818156 38 H 11.044725 9.156198 10.910978 7.022292 8.942661 39 H 9.441128 7.424214 9.518217 5.019145 8.084075 40 H 7.126797 6.495362 7.597743 2.752132 5.630498 41 H 3.369654 5.280609 4.270432 3.172605 4.523829 42 H 3.390749 7.979072 4.876940 6.933497 6.066671 43 H 2.136507 7.995570 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644903 2.556492 45 H 4.109436 4.603040 3.785241 2.558524 3.022954 46 H 4.246895 7.426854 6.270561 2.645871 3.063030 47 H 4.426082 8.601692 6.839901 3.874084 2.512167 48 H 3.062230 7.887434 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312214 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804080 10.085921 7.324335 5.425830 42 H 11.096135 12.249480 13.922041 11.567602 9.485604 43 H 9.734721 11.177350 13.144218 11.543630 9.235731 44 H 6.030623 7.107228 9.061292 8.306279 6.113499 45 H 4.832588 5.528728 7.345067 6.678549 4.606691 46 H 5.807080 6.876326 8.453218 6.377309 4.041498 47 H 5.372214 6.965025 8.864997 7.545763 5.158420 48 H 6.703000 8.111939 9.924033 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566525 7.201921 6.089777 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128211 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668649914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000017 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 758. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000048 0.000000685 0.000000389 2 9 0.000000344 0.000001097 0.000000666 3 9 -0.000000425 0.000000324 -0.000000129 4 8 -0.000000096 -0.000000090 -0.000000116 5 7 0.000000586 -0.000000311 0.000000464 6 7 0.000000668 -0.000000473 0.000000098 7 7 0.000001300 -0.000000529 0.000000506 8 7 -0.000000122 0.000000022 -0.000000189 9 7 -0.000000427 -0.000002053 -0.000001164 10 6 0.000000970 -0.000000695 0.000000138 11 6 0.000000859 -0.000000220 0.000000521 12 6 0.000000556 0.000000256 0.000000339 13 6 -0.000000032 0.000000350 0.000000163 14 6 -0.000000204 0.000000618 0.000000153 15 6 -0.000000660 0.000000874 -0.000000000 16 6 -0.000000185 0.000000468 0.000000174 17 6 -0.000000115 0.000000291 0.000000085 18 6 -0.000000145 0.000000023 -0.000000094 19 6 -0.000000373 -0.000001695 -0.000000981 20 6 -0.000000174 -0.000000491 -0.000000371 21 6 -0.000000060 -0.000000642 -0.000000270 22 6 -0.000000106 -0.000001071 -0.000000508 23 6 -0.000000257 -0.000001334 -0.000000729 24 6 -0.000000434 -0.000001134 -0.000000733 25 6 -0.000000421 -0.000000708 -0.000000595 26 6 -0.000000038 0.000000528 0.000000217 27 6 -0.000000218 0.000000322 0.000000046 28 6 -0.000000306 0.000000568 0.000000047 29 6 -0.000000095 0.000000890 0.000000336 30 6 0.000000078 0.000001083 0.000000578 31 6 0.000000089 0.000000919 0.000000447 32 1 0.000000998 -0.000001145 0.000000091 33 1 0.000000878 0.000000235 0.000000571 34 1 -0.000000129 -0.000000172 -0.000000145 35 1 -0.000000032 0.000000941 0.000000394 36 1 0.000000005 0.000000282 0.000000120 37 1 0.000000133 -0.000000479 -0.000000120 38 1 0.000000012 -0.000001179 -0.000000503 39 1 -0.000000613 -0.000001320 -0.000000960 40 1 -0.000000502 -0.000000596 -0.000000573 41 1 -0.000000331 0.000000036 -0.000000162 42 1 -0.000000157 0.000001042 0.000000368 43 1 0.000000203 0.000001390 0.000000727 44 1 0.000000646 0.000000477 0.000000615 45 1 0.000000534 0.000000048 0.000000317 46 1 -0.000000783 0.000000535 -0.000000229 47 1 -0.000000783 0.000001041 -0.000000015 48 1 -0.000000686 0.000000992 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000037 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= -4.23D-11 DEPred=-1.06D-11 R= 3.97D+00 Trust test= 3.97D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00401 0.00503 Eigenvalues --- 0.00796 0.00943 0.01201 0.01412 0.01624 Eigenvalues --- 0.01797 0.01917 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02167 0.02176 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02225 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02397 Eigenvalues --- 0.02486 0.02502 0.03111 0.04621 0.04628 Eigenvalues --- 0.04882 0.05096 0.05434 0.05539 0.05580 Eigenvalues --- 0.05763 0.05990 0.06572 0.06719 0.07082 Eigenvalues --- 0.07412 0.08532 0.08564 0.09833 0.12597 Eigenvalues --- 0.14959 0.15537 0.15808 0.15853 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16021 0.16105 0.16161 0.16867 0.18379 Eigenvalues --- 0.18855 0.19298 0.20659 0.22008 0.22093 Eigenvalues --- 0.22352 0.22928 0.23057 0.23362 0.23853 Eigenvalues --- 0.24024 0.24619 0.24729 0.24850 0.24965 Eigenvalues --- 0.25076 0.25131 0.25806 0.26026 0.26770 Eigenvalues --- 0.27409 0.29208 0.29438 0.29532 0.31112 Eigenvalues --- 0.32394 0.33487 0.34420 0.34482 0.34524 Eigenvalues --- 0.34588 0.34696 0.34814 0.35275 0.35336 Eigenvalues --- 0.35414 0.35451 0.35469 0.35492 0.35573 Eigenvalues --- 0.35693 0.35969 0.35973 0.36368 0.36770 Eigenvalues --- 0.39743 0.40259 0.40914 0.41786 0.42331 Eigenvalues --- 0.42869 0.44108 0.45366 0.45702 0.46566 Eigenvalues --- 0.46716 0.46817 0.47458 0.47555 0.47835 Eigenvalues --- 0.47995 0.48402 0.49187 0.50853 0.51557 Eigenvalues --- 0.52237 0.53687 0.54201 0.56063 0.59236 Eigenvalues --- 0.63240 0.67525 1.25913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.18003278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90388218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00001 -0.00001 -1.55477 D15 2.58225 -0.00000 0.00000 -0.00001 -0.00001 2.58224 D16 0.54377 -0.00000 0.00000 -0.00001 -0.00001 0.54376 D17 1.55441 -0.00000 0.00000 -0.00001 -0.00001 1.55440 D18 -0.59176 -0.00000 0.00000 -0.00002 -0.00002 -0.59177 D19 -2.63023 -0.00000 0.00000 -0.00002 -0.00002 -2.63025 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000022 0.000004 NO Predicted change in Energy=-8.388332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979443 6.699204 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391252 9.345358 -0.041546 4 8 0 1.083783 8.428270 4.480475 5 7 0 1.110921 11.214482 5.090747 6 7 0 2.125430 10.941166 5.939232 7 7 0 2.681442 12.650951 4.565654 8 7 0 -0.489314 7.380107 6.492299 9 7 0 3.766272 4.199839 11.972366 10 6 0 3.039736 11.827363 5.584473 11 6 0 1.459942 12.231504 4.281591 12 6 0 -0.109709 10.439036 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379650 15 6 0 -1.369706 7.119357 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981168 4.681890 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110571 6.362930 10.063666 22 6 0 0.820033 5.787087 10.912864 23 6 0 2.016341 5.273746 10.389948 24 6 0 2.265932 5.345735 9.012311 25 6 0 1.325510 5.920984 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284859 1.974576 28 6 0 1.302953 9.709535 0.659561 29 6 0 0.339074 10.493222 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436123 2.099959 32 1 0 3.997226 11.884333 6.085040 33 1 0 0.802092 12.631978 3.522952 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733842 7.070007 8.960847 37 1 0 -1.020668 6.776319 10.485661 38 1 0 0.630850 5.739814 11.979832 39 1 0 3.190900 4.948726 8.607879 40 1 0 1.514020 5.969848 7.105400 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462182 10.806223 -0.986532 43 1 0 -1.566011 11.471826 0.357067 44 1 0 -0.941686 11.087887 4.836110 45 1 0 -0.251799 10.115169 6.146513 46 1 0 -0.489980 6.497028 3.635540 47 1 0 -2.265063 6.519399 3.637534 48 1 0 -1.371444 7.427340 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446985 3.884319 5.610107 2.852393 0.000000 6 N 5.938579 5.186284 6.195722 3.086689 1.350502 7 N 7.633004 5.326332 5.677803 4.515618 2.192191 8 N 2.556053 5.270877 7.406146 2.760565 4.384920 9 N 9.349231 12.699508 13.141580 9.011315 10.179036 10 C 7.218845 5.844814 6.183282 4.074113 2.083198 11 C 6.596153 4.018796 5.280784 3.826962 1.345691 12 C 4.088701 3.015402 5.833692 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526144 4.977154 5.927502 18 C 2.543228 6.358948 8.775519 4.072238 5.347595 19 C 8.188873 11.582981 12.242189 7.976689 9.179309 20 C 3.982868 7.642692 9.472001 4.748935 6.060293 21 C 4.699279 8.734449 10.829095 6.071584 7.054042 22 C 6.073834 9.959770 11.624505 6.958523 7.964814 23 C 6.764682 10.225740 11.204225 6.763324 8.012094 24 C 6.297186 9.316371 9.898738 5.606874 7.152265 25 C 4.981853 7.997030 8.962355 4.469000 6.128705 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799927 4.715116 31 C 5.611390 1.354436 4.068841 3.688089 3.682703 32 H 8.006537 6.919792 6.823533 4.796577 3.125392 33 H 6.777112 3.412562 5.102249 4.320574 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746253 11.360600 6.574185 7.303838 38 H 6.770122 10.822112 12.673299 7.979555 8.812601 39 H 7.122450 9.755123 9.735624 5.795052 7.480389 40 H 4.926397 7.377026 7.952512 3.622040 5.632716 41 H 6.561016 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125428 43 H 7.374141 2.555514 4.510065 5.769501 5.444256 44 H 4.150817 2.316419 6.159254 3.361929 2.072212 45 H 3.497264 3.846014 6.772769 2.721230 2.044538 46 H 4.208526 4.651718 5.471329 2.630654 5.189883 47 H 3.463544 4.388917 6.572894 3.945771 5.962625 48 H 4.611342 3.467548 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445731 0.000000 9 N 9.194376 11.289709 7.632513 0.000000 10 C 1.321800 1.358184 5.749472 9.975578 0.000000 11 C 2.203547 1.322380 5.676520 11.356708 2.087242 12 C 2.434906 3.603320 3.376461 10.049187 3.473855 13 C 3.298020 4.422617 2.970499 10.011733 4.295824 14 C 4.612068 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945637 3.172190 10.364942 6.792592 16 C 4.717726 6.437403 1.305059 8.894107 5.991220 17 C 6.038448 8.044369 2.306736 7.760535 7.354147 18 C 5.252658 7.378510 1.378669 6.862472 6.560183 19 C 8.261058 10.413445 6.486665 1.163211 9.126779 20 C 5.643292 7.882906 2.462904 5.393125 6.869452 21 C 6.555219 8.806968 3.732661 4.832392 7.736125 22 C 7.280495 9.532290 4.877858 3.510302 8.354865 23 C 7.206970 9.422734 5.089866 2.592215 8.190838 24 C 6.385328 8.562219 4.252119 3.510843 7.372947 25 C 5.552222 7.754769 2.871217 4.833503 6.672253 26 C 4.023643 4.382611 4.427036 11.345402 4.659534 27 C 4.397733 4.502634 5.181923 11.509089 4.787846 28 C 5.483458 5.080327 6.531407 12.822021 5.635279 29 C 6.176067 5.530511 7.208081 13.915274 6.306249 30 C 5.916410 5.428757 6.690539 13.790251 6.208806 31 C 4.909164 4.873860 5.366006 12.571994 5.434688 32 H 2.101058 2.151168 6.370476 9.683253 1.081943 33 H 3.232411 2.149312 6.169838 12.299590 3.147114 34 H 3.262024 5.057115 1.907288 8.163255 4.409799 35 H 5.086765 6.131314 3.322083 10.947810 6.144511 36 H 6.908585 8.932522 3.350790 7.717421 8.207712 37 H 6.921986 9.124878 4.073553 5.635897 8.125366 38 H 8.110282 10.341121 5.835953 3.493201 9.152136 39 H 6.645769 8.713404 4.891960 3.494518 7.515283 40 H 5.142740 7.242259 2.525484 5.647382 6.241115 41 H 4.189138 4.576778 4.923734 10.699351 4.595939 42 H 7.123961 6.257388 8.281095 14.916245 7.131944 43 H 6.713338 6.094538 7.452685 14.704768 6.976037 44 H 3.262761 3.955171 4.085980 10.978899 4.118082 45 H 2.525165 4.187268 2.767046 9.223697 3.752560 46 H 5.647808 6.985256 2.990134 9.638227 6.683540 47 H 6.642760 7.932543 3.470416 10.546411 7.752802 48 H 6.086724 6.954826 4.179228 11.326937 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789571 4.817726 3.915582 4.672538 18 C 6.681032 4.387799 4.270130 3.670766 4.346688 19 C 10.394232 8.972028 8.928024 8.919940 9.263371 20 C 7.400214 5.369016 5.282798 4.933538 5.478286 21 C 8.386838 6.411904 6.528335 6.146303 6.769058 22 C 9.268968 7.492018 7.594921 7.344601 7.885188 23 C 9.275344 7.683393 7.629002 7.543365 7.934267 24 C 8.393042 6.839677 6.597894 6.599035 6.872939 25 C 7.414559 5.641183 5.342681 5.237062 5.562507 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770110 4.655281 29 C 4.715288 5.090103 4.354547 5.125932 5.093426 30 C 4.372148 4.400193 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220243 6.637669 7.643384 33 H 1.081055 2.858711 3.601431 4.874306 5.925385 34 H 4.414065 2.665862 1.923668 2.470438 3.065844 35 H 4.906131 2.736189 2.168900 1.093366 2.154239 36 H 8.131686 5.747490 5.877018 4.951739 5.671660 37 H 8.625714 6.564956 6.820693 6.312895 7.046773 38 H 10.104076 8.352780 8.556477 8.275315 8.863563 39 H 8.645914 7.296834 6.939020 7.074728 7.214820 40 H 6.869145 5.155122 4.627040 4.613640 4.791251 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547979 6.138404 5.438438 6.176504 6.056732 43 H 5.013521 5.081058 4.701134 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756146 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519606 7.365542 28 C 6.126829 8.529491 7.903321 11.853696 8.745298 29 C 6.579276 8.992565 8.553402 12.907270 9.546596 30 C 5.875444 8.224444 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777425 7.956290 7.073798 8.928091 7.173410 33 H 5.731558 7.623405 7.225593 11.307017 8.092834 34 H 2.423436 4.173219 3.158107 7.099990 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069155 4.648098 2.675473 3.408062 39 H 6.187460 5.883547 4.634032 2.675957 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269244 9.752850 6.897612 42 H 7.643362 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379931 5.139739 5.008941 9.885370 6.130800 45 H 2.556608 3.927222 3.540232 8.132841 4.485811 46 H 2.766990 4.796156 4.187602 8.573793 5.083956 47 H 2.690425 4.482097 4.395357 9.435852 5.582046 48 H 3.436361 5.706850 5.403198 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036423 9.077378 9.031161 7.922441 6.712284 27 C 8.698168 9.605365 9.359121 8.136811 7.052803 28 C 10.081418 10.988586 10.717535 9.473041 8.413664 29 C 10.846766 11.853613 11.708622 10.518434 9.377623 30 C 10.332336 11.439338 11.457360 10.361725 9.131680 31 C 8.978983 10.109987 10.189819 9.146864 7.884983 32 H 7.949173 8.401122 8.133634 7.370181 6.859652 33 H 9.105759 10.072917 10.137732 9.239331 8.180750 34 H 5.103195 5.998817 5.846317 4.729863 3.535680 35 H 6.804421 8.074366 8.403194 7.546274 6.171285 36 H 2.932186 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247646 9.040213 8.662874 7.388797 6.406115 42 H 11.923832 12.919575 12.745509 11.534613 10.415798 43 H 11.065134 12.224333 12.325102 11.275018 10.012256 44 H 7.095302 8.254034 8.567338 7.791135 6.554766 45 H 5.426170 6.526808 6.825729 6.107313 4.917471 46 H 6.440709 7.428297 7.307536 6.150625 4.920053 47 H 6.779490 7.936279 8.091796 7.127105 5.814750 48 H 7.831960 8.934997 8.935015 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627699 5.616334 6.436200 7.197896 7.207492 33 H 3.174465 3.708078 4.121958 4.109839 3.623775 34 H 3.195853 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340734 9.143901 10.514523 11.166448 10.527528 38 H 10.055704 10.629358 12.014946 12.850708 12.390324 39 H 8.144591 8.173930 9.455443 10.593013 10.578306 40 H 5.893388 6.117250 7.455109 8.467749 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637022 5.956950 5.402400 48 H 2.666401 3.192198 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040854 4.990948 0.000000 35 H 2.835397 7.123700 4.775462 3.474626 0.000000 36 H 7.860976 8.761009 8.544533 5.215983 5.207847 37 H 9.150449 8.404555 9.278497 5.631546 6.818164 38 H 11.044738 9.156210 10.911007 7.022303 8.942665 39 H 9.441107 7.424118 9.518154 5.019124 8.084069 40 H 7.126775 6.495274 7.597680 2.752099 5.630491 41 H 3.369654 5.280623 4.270402 3.172604 4.523829 42 H 3.390749 7.979097 4.876922 6.933497 6.066672 43 H 2.136507 7.995589 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673829 3.644906 2.556496 45 H 4.109434 4.603036 3.785246 2.558527 3.022949 46 H 4.246891 7.426852 6.270545 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512167 48 H 3.062227 7.887438 5.749499 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804095 10.085931 7.324309 5.425800 42 H 11.096136 12.249497 13.922052 11.567579 9.485581 43 H 9.734725 11.177370 13.144232 11.543610 9.235711 44 H 6.030641 7.107269 9.061320 8.306251 6.113468 45 H 4.832600 5.528768 7.345094 6.678520 4.606654 46 H 5.807075 6.876321 8.453215 6.377324 4.041517 47 H 5.372205 6.965010 8.864987 7.545785 5.158446 48 H 6.702995 8.111936 9.924032 8.087223 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996110 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557332 5.128206 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671795941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1618 1399. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000044 0.000000743 0.000000297 2 9 0.000000306 0.000001100 0.000000665 3 9 -0.000000458 0.000000350 -0.000000126 4 8 -0.000000163 -0.000000017 -0.000000194 5 7 0.000000808 0.000000015 0.000000238 6 7 0.000000852 -0.000000694 0.000000316 7 7 0.000000829 -0.000000507 0.000000252 8 7 -0.000000275 0.000000109 -0.000000034 9 7 -0.000000422 -0.000002057 -0.000001157 10 6 0.000000885 -0.000000896 0.000000287 11 6 0.000000928 -0.000000030 0.000000475 12 6 0.000000490 0.000000065 0.000000371 13 6 0.000000108 0.000000384 0.000000159 14 6 -0.000000180 0.000000612 0.000000206 15 6 -0.000000636 0.000000786 -0.000000029 16 6 -0.000000081 0.000000446 0.000000072 17 6 0.000000038 0.000000310 0.000000068 18 6 -0.000000124 -0.000000151 -0.000000027 19 6 -0.000000311 -0.000001752 -0.000000926 20 6 -0.000000201 -0.000000456 -0.000000304 21 6 -0.000000025 -0.000000642 -0.000000371 22 6 -0.000000069 -0.000001034 -0.000000538 23 6 -0.000000378 -0.000001262 -0.000000765 24 6 -0.000000496 -0.000001134 -0.000000825 25 6 -0.000000379 -0.000000752 -0.000000515 26 6 0.000000013 0.000000519 0.000000225 27 6 -0.000000198 0.000000348 -0.000000006 28 6 -0.000000268 0.000000508 0.000000130 29 6 -0.000000110 0.000000914 0.000000310 30 6 0.000000084 0.000001102 0.000000502 31 6 0.000000106 0.000000931 0.000000485 32 1 0.000001057 -0.000001132 0.000000121 33 1 0.000000962 0.000000165 0.000000687 34 1 -0.000000231 -0.000000132 -0.000000088 35 1 -0.000000034 0.000000958 0.000000391 36 1 0.000000043 0.000000272 0.000000159 37 1 0.000000128 -0.000000440 -0.000000121 38 1 0.000000034 -0.000001171 -0.000000499 39 1 -0.000000622 -0.000001349 -0.000000942 40 1 -0.000000529 -0.000000627 -0.000000574 41 1 -0.000000348 0.000000064 -0.000000185 42 1 -0.000000155 0.000001040 0.000000367 43 1 0.000000192 0.000001392 0.000000730 44 1 0.000000648 0.000000459 0.000000561 45 1 0.000000531 0.000000070 0.000000373 46 1 -0.000000811 0.000000547 -0.000000243 47 1 -0.000000802 0.000001031 -0.000000015 48 1 -0.000000692 0.000000993 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000037 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= 6.82D-12 DEPred=-8.39D-12 R=-8.13D-01 Trust test=-8.13D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00400 0.00482 Eigenvalues --- 0.00801 0.00946 0.01214 0.01408 0.01625 Eigenvalues --- 0.01796 0.01918 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02167 0.02176 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02224 0.02229 Eigenvalues --- 0.02237 0.02253 0.02266 0.02300 0.02398 Eigenvalues --- 0.02486 0.02501 0.03114 0.04621 0.04636 Eigenvalues --- 0.04901 0.05100 0.05427 0.05539 0.05581 Eigenvalues --- 0.05743 0.06001 0.06592 0.06720 0.07078 Eigenvalues --- 0.07410 0.08537 0.08561 0.09842 0.12599 Eigenvalues --- 0.14959 0.15540 0.15816 0.15860 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16021 0.16107 0.16160 0.16859 0.18433 Eigenvalues --- 0.18907 0.19294 0.20710 0.22014 0.22127 Eigenvalues --- 0.22375 0.22933 0.23078 0.23351 0.23844 Eigenvalues --- 0.24020 0.24619 0.24733 0.24852 0.24963 Eigenvalues --- 0.25076 0.25127 0.25803 0.26031 0.26753 Eigenvalues --- 0.27422 0.29199 0.29438 0.29520 0.31108 Eigenvalues --- 0.32404 0.33480 0.34437 0.34486 0.34526 Eigenvalues --- 0.34603 0.34694 0.34815 0.35283 0.35338 Eigenvalues --- 0.35414 0.35451 0.35470 0.35492 0.35577 Eigenvalues --- 0.35694 0.35958 0.35970 0.36370 0.36777 Eigenvalues --- 0.39747 0.40278 0.40937 0.41788 0.42335 Eigenvalues --- 0.42877 0.44132 0.45365 0.45731 0.46561 Eigenvalues --- 0.46742 0.46818 0.47471 0.47553 0.47849 Eigenvalues --- 0.47996 0.48380 0.49183 0.50829 0.51584 Eigenvalues --- 0.52299 0.53699 0.54199 0.56054 0.59251 Eigenvalues --- 0.63212 0.67558 1.25933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.01794961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88904459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 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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=-7.359782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979450 6.699205 2 9 0 -1.993400 10.817130 2.790042 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125433 10.941171 5.939218 7 7 0 2.681416 12.650977 4.565654 8 7 0 -0.489312 7.380101 6.492298 9 7 0 3.766262 4.199821 11.972366 10 6 0 3.039728 11.827380 5.584460 11 6 0 1.459918 12.231522 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369696 7.119351 3.455901 16 6 0 -1.475287 7.895657 5.810216 17 6 0 -2.183642 7.277664 8.054278 18 6 0 -0.864019 7.030415 7.772158 19 6 0 2.981160 4.681876 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110557 6.362958 10.063670 22 6 0 0.820045 5.787112 10.912868 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265914 5.345694 9.012307 25 6 0 1.325495 5.920948 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785691 31 6 0 -0.891985 10.436120 2.099959 32 1 0 3.997223 11.884353 6.085018 33 1 0 0.802057 12.631999 3.522970 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210881 8.979388 4.143954 36 1 0 -2.733836 7.070019 8.960851 37 1 0 -1.020640 6.776376 10.485667 38 1 0 0.630873 5.739863 11.979840 39 1 0 3.190869 4.948658 8.607872 40 1 0 1.513993 5.969789 7.105393 41 1 0 1.960974 8.672121 2.421675 42 1 0 0.462188 10.806228 -0.986529 43 1 0 -1.566009 11.471823 0.357067 44 1 0 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6.346354 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072238 5.347597 19 C 8.188872 11.582984 12.242195 7.976693 9.179325 20 C 3.982868 7.642691 9.472004 4.748936 6.060299 21 C 4.699279 8.734438 10.829089 6.071575 7.054027 22 C 6.073834 9.959762 11.624501 6.958516 7.964805 23 C 6.764681 10.225741 11.204230 6.763327 8.012107 24 C 6.297185 9.316381 9.898753 5.606887 7.152300 25 C 4.981851 7.997040 8.962369 4.469015 6.128739 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611385 1.354436 4.068841 3.688089 3.682698 32 H 8.006538 6.919783 6.823510 4.796580 3.125392 33 H 6.777092 3.412551 5.102278 4.320594 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231535 3.357353 4.114172 36 H 2.448625 7.257270 10.605985 6.040932 6.851017 37 H 4.423467 8.746233 11.360587 6.574168 7.303802 38 H 6.770123 10.822099 12.673289 7.979544 8.812580 39 H 7.122448 9.755140 9.735647 5.795074 7.480441 40 H 4.926394 7.377044 7.952536 3.622070 5.632773 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444250 44 H 4.150798 2.316420 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772768 2.721227 2.044539 46 H 4.208532 4.651720 5.471336 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467551 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445743 0.000000 9 N 9.194400 11.289744 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975613 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422621 2.970500 10.011736 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172187 10.364936 6.792593 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038451 8.044363 2.306736 7.760533 7.354149 18 C 5.252666 7.378516 1.378669 6.862472 6.560193 19 C 8.261081 10.413477 6.486665 1.163211 9.126812 20 C 5.643306 7.882920 2.462904 5.393125 6.869470 21 C 6.555210 8.806956 3.732658 4.832392 7.736118 22 C 7.280492 9.532286 4.877856 3.510302 8.354865 23 C 7.206991 9.422761 5.089865 2.592215 8.190867 24 C 6.385371 8.562273 4.252121 3.510843 7.373003 25 C 5.552265 7.754819 2.871220 4.833503 6.672305 26 C 4.023632 4.382611 4.427037 11.345406 4.659526 27 C 4.397717 4.502638 5.181925 11.509094 4.787836 28 C 5.483440 5.080327 6.531409 12.822027 5.635264 29 C 6.176051 5.530505 7.208082 13.915279 6.306232 30 C 5.916397 5.428747 6.690540 13.790255 6.208791 31 C 4.909154 4.873852 5.366007 12.571997 5.434677 32 H 2.101058 2.151169 6.370491 9.683297 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057131 1.907289 8.163259 4.409809 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908587 8.932514 3.350790 7.717418 8.207712 37 H 6.921957 9.124840 4.073548 5.635898 8.125334 38 H 8.110266 10.341101 5.835950 3.493201 9.152121 39 H 6.645831 8.713483 4.891963 3.494518 7.515363 40 H 5.142806 7.242335 2.525490 5.647382 6.241192 41 H 4.189123 4.576787 4.923737 10.699357 4.595931 42 H 7.123944 6.257381 8.281096 14.916250 7.131926 43 H 6.713326 6.094525 7.452685 14.704771 6.976021 44 H 3.262763 3.955167 4.085976 10.978901 4.118081 45 H 2.525169 4.187267 2.767046 9.223698 3.752562 46 H 5.647805 6.985266 2.990130 9.638220 6.683543 47 H 6.642760 7.932547 3.470413 10.546404 7.752804 48 H 6.086719 6.954830 4.179226 11.326931 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387795 4.270129 3.670766 4.346688 19 C 10.394254 8.972032 8.928027 8.919939 9.263367 20 C 7.400221 5.369014 5.282798 4.933538 5.478284 21 C 8.386822 6.411886 6.528325 6.146300 6.769060 22 C 9.268959 7.492004 7.594914 7.344599 7.885188 23 C 9.275361 7.683396 7.629004 7.543365 7.934263 24 C 8.393084 6.839695 6.597906 6.599037 6.872930 25 C 7.414599 5.641202 5.342694 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858710 3.601440 4.874308 5.925394 34 H 4.414079 2.665861 1.923668 2.470437 3.065842 35 H 4.906127 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671665 37 H 8.625674 6.564922 6.820674 6.312889 7.046778 38 H 10.104052 8.352758 8.556465 8.275311 8.863566 39 H 8.645978 7.296864 6.939040 7.074732 7.214809 40 H 6.869209 5.155158 4.627065 4.613646 4.791237 41 H 4.047185 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081059 4.701134 5.099706 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777432 7.956297 7.073813 8.928132 7.173432 33 H 5.731555 7.623389 7.225590 11.307035 8.092837 34 H 2.423436 4.173217 3.158107 7.099994 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888047 7.130818 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139723 5.008931 9.885371 6.130794 45 H 2.556607 3.927212 3.540226 8.132842 4.485807 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395358 9.435846 5.582044 48 H 3.436362 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036414 9.077371 9.031163 7.922453 6.712296 27 C 8.698161 9.605359 9.359125 8.136824 7.052817 28 C 10.081411 10.988581 10.717539 9.473054 8.413677 29 C 10.846758 11.853607 11.708626 10.518446 9.377635 30 C 10.332327 11.439331 11.457363 10.361736 9.131691 31 C 8.978973 10.109980 10.189821 9.146875 7.884994 32 H 7.949171 8.401128 8.133670 7.370245 6.859711 33 H 9.105739 10.072904 10.137746 9.239369 8.180785 34 H 5.103187 5.998811 5.846319 4.729875 3.535695 35 H 6.804418 8.074364 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288993 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247640 9.040208 8.662879 7.388812 6.406130 42 H 11.923824 12.919569 12.745513 11.534626 10.415810 43 H 11.065124 12.224326 12.325104 11.275028 10.012266 44 H 7.095279 8.254016 8.567336 7.791149 6.554779 45 H 5.426149 6.526791 6.825728 6.107328 4.917488 46 H 6.440711 7.428297 7.307531 6.150614 4.920042 47 H 6.779497 7.936283 8.091791 7.127091 5.814736 48 H 7.831961 8.934997 8.935010 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627689 5.616318 6.436180 7.197875 7.207474 33 H 3.174480 3.708103 4.121984 4.109857 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033384 9.220695 37 H 8.340717 9.143885 10.514508 11.166432 10.527510 38 H 10.055692 10.629348 12.014936 12.850697 12.390312 39 H 8.144611 8.173952 9.455465 10.593034 10.578325 40 H 5.893411 6.117275 7.455132 8.467770 8.313753 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007329 4.726415 5.637025 5.956953 5.402403 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040863 4.990963 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761015 8.544513 5.215982 5.207847 37 H 9.150430 8.404528 9.278453 5.631530 6.818157 38 H 11.044725 9.156199 10.910980 7.022293 8.942662 39 H 9.441126 7.424208 9.518213 5.019143 8.084074 40 H 7.126795 6.495357 7.597739 2.752130 5.630497 41 H 3.369654 5.280609 4.270430 3.172605 4.523829 42 H 3.390749 7.979073 4.876939 6.933497 6.066671 43 H 2.136507 7.995571 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558524 3.022954 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062230 7.887434 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804081 10.085922 7.324333 5.425828 42 H 11.096135 12.249481 13.922041 11.567600 9.485602 43 H 9.734721 11.177351 13.144219 11.543628 9.235729 44 H 6.030624 7.107231 9.061293 8.306277 6.113497 45 H 4.832589 5.528731 7.345068 6.678547 4.606689 46 H 5.807080 6.876326 8.453217 6.377309 4.041499 47 H 5.372214 6.965024 8.864996 7.545765 5.158422 48 H 6.703000 8.111939 9.924033 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566525 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668982083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2851 2423. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000005 0.000000698 0.000000363 2 9 0.000000345 0.000001099 0.000000668 3 9 -0.000000428 0.000000325 -0.000000129 4 8 -0.000000123 -0.000000081 -0.000000106 5 7 0.000000659 -0.000000242 0.000000436 6 7 0.000000655 -0.000000475 0.000000093 7 7 0.000001223 -0.000000472 0.000000406 8 7 -0.000000165 0.000000018 -0.000000108 9 7 -0.000000459 -0.000002033 -0.000001193 10 6 0.000000957 -0.000000791 0.000000229 11 6 0.000000845 -0.000000243 0.000000528 12 6 0.000000551 0.000000240 0.000000354 13 6 -0.000000010 0.000000355 0.000000166 14 6 -0.000000192 0.000000637 0.000000145 15 6 -0.000000654 0.000000855 -0.000000010 16 6 -0.000000145 0.000000457 0.000000177 17 6 -0.000000048 0.000000268 0.000000099 18 6 -0.000000112 0.000000014 -0.000000134 19 6 -0.000000152 -0.000001834 -0.000000781 20 6 -0.000000193 -0.000000484 -0.000000363 21 6 -0.000000054 -0.000000639 -0.000000337 22 6 -0.000000247 -0.000001007 -0.000000464 23 6 -0.000000351 -0.000001273 -0.000000811 24 6 -0.000000424 -0.000001115 -0.000000900 25 6 -0.000000469 -0.000000687 -0.000000576 26 6 -0.000000036 0.000000523 0.000000220 27 6 -0.000000225 0.000000327 0.000000047 28 6 -0.000000293 0.000000554 0.000000056 29 6 -0.000000103 0.000000896 0.000000329 30 6 0.000000073 0.000001088 0.000000571 31 6 0.000000098 0.000000911 0.000000457 32 1 0.000001024 -0.000001132 0.000000100 33 1 0.000000905 0.000000220 0.000000590 34 1 -0.000000133 -0.000000163 -0.000000155 35 1 -0.000000037 0.000000943 0.000000392 36 1 0.000000003 0.000000282 0.000000121 37 1 0.000000137 -0.000000493 -0.000000117 38 1 0.000000024 -0.000001200 -0.000000480 39 1 -0.000000584 -0.000001324 -0.000000945 40 1 -0.000000493 -0.000000592 -0.000000557 41 1 -0.000000334 0.000000039 -0.000000169 42 1 -0.000000157 0.000001043 0.000000366 43 1 0.000000203 0.000001391 0.000000727 44 1 0.000000645 0.000000476 0.000000610 45 1 0.000000533 0.000000049 0.000000310 46 1 -0.000000789 0.000000538 -0.000000230 47 1 -0.000000789 0.000001039 -0.000000013 48 1 -0.000000687 0.000000993 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000608 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 0.000000044 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= 3.87D-11 DEPred=-7.36D-12 R=-5.25D+00 Trust test=-5.25D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00514 Eigenvalues --- 0.00794 0.00940 0.01194 0.01415 0.01624 Eigenvalues --- 0.01797 0.01918 0.02040 0.02068 0.02077 Eigenvalues --- 0.02129 0.02139 0.02167 0.02176 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02225 0.02229 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02396 Eigenvalues --- 0.02486 0.02502 0.03109 0.04622 0.04630 Eigenvalues --- 0.04872 0.05098 0.05437 0.05540 0.05579 Eigenvalues --- 0.05772 0.05983 0.06569 0.06721 0.07088 Eigenvalues --- 0.07411 0.08534 0.08564 0.09832 0.12602 Eigenvalues --- 0.14975 0.15536 0.15812 0.15855 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16020 0.16106 0.16165 0.16867 0.18353 Eigenvalues --- 0.18867 0.19300 0.20681 0.22002 0.22078 Eigenvalues --- 0.22320 0.22931 0.23053 0.23363 0.23851 Eigenvalues --- 0.24016 0.24615 0.24730 0.24851 0.24964 Eigenvalues --- 0.25075 0.25131 0.25807 0.26033 0.26760 Eigenvalues --- 0.27409 0.29220 0.29438 0.29529 0.31114 Eigenvalues --- 0.32403 0.33483 0.34421 0.34480 0.34523 Eigenvalues --- 0.34584 0.34695 0.34815 0.35286 0.35338 Eigenvalues --- 0.35414 0.35451 0.35471 0.35492 0.35579 Eigenvalues --- 0.35694 0.35968 0.35975 0.36361 0.36785 Eigenvalues --- 0.39739 0.40267 0.41001 0.41801 0.42327 Eigenvalues --- 0.42869 0.44099 0.45367 0.45628 0.46552 Eigenvalues --- 0.46725 0.46818 0.47473 0.47556 0.47844 Eigenvalues --- 0.47994 0.48388 0.49172 0.50813 0.51535 Eigenvalues --- 0.52240 0.53693 0.54189 0.56065 0.59245 Eigenvalues --- 0.63265 0.67537 1.25935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.79893292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90160353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11218 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 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2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 -0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000030 0.000004 NO Predicted change in Energy=-1.599139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979443 6.699205 2 9 0 -1.993400 10.817140 2.790044 3 9 0 2.391246 9.345352 -0.041549 4 8 0 1.083783 8.428272 4.480475 5 7 0 1.110924 11.214482 5.090746 6 7 0 2.125429 10.941168 5.939236 7 7 0 2.681451 12.650944 4.565650 8 7 0 -0.489314 7.380111 6.492301 9 7 0 3.766273 4.199841 11.972367 10 6 0 3.039739 11.827360 5.584475 11 6 0 1.459951 12.231498 4.281585 12 6 0 -0.109707 10.439039 5.114132 13 6 0 -0.053206 9.196324 4.182530 14 6 0 -1.352521 8.344491 4.379652 15 6 0 -1.369709 7.119360 3.455904 16 6 0 -1.475291 7.895663 5.810220 17 6 0 -2.183647 7.277654 8.054277 18 6 0 -0.864022 7.030416 7.772159 19 6 0 2.981169 4.681892 11.262227 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110579 6.362914 10.063664 22 6 0 0.820025 5.787071 10.912862 23 6 0 2.016342 5.273747 10.389948 24 6 0 2.265940 5.345752 9.012313 25 6 0 1.325518 5.921001 8.171962 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284856 1.974574 28 6 0 1.302949 9.709531 0.659559 29 6 0 0.339070 10.493218 0.044141 30 6 0 -0.779468 10.860588 0.785690 31 6 0 -0.891988 10.436124 2.099959 32 1 0 3.997228 11.884330 6.085045 33 1 0 0.802105 12.631970 3.522941 34 1 0 0.898577 7.980674 5.330049 35 1 0 -2.210886 8.979400 4.143961 36 1 0 -2.733843 7.070004 8.960847 37 1 0 -1.020683 6.776290 10.485658 38 1 0 0.630836 5.739786 11.979829 39 1 0 3.190914 4.948756 8.607883 40 1 0 1.514034 5.969877 7.105405 41 1 0 1.960962 8.672110 2.421670 42 1 0 0.462178 10.806219 -0.986534 43 1 0 -1.566012 11.471826 0.357066 44 1 0 -0.941684 11.087891 4.836108 45 1 0 -0.251799 10.115173 6.146512 46 1 0 -0.489983 6.497030 3.635541 47 1 0 -2.265066 6.519403 3.637537 48 1 0 -1.371447 7.427343 2.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927374 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446990 3.884320 5.610109 2.852391 0.000000 6 N 5.938580 5.186285 6.195731 3.086691 1.350502 7 N 7.633008 5.326335 5.677803 4.515613 2.192191 8 N 2.556053 5.270878 7.406146 2.760565 4.384919 9 N 9.349232 12.699509 13.141581 9.011316 10.179035 10 C 7.218848 5.844816 6.183289 4.074112 2.083198 11 C 6.596159 4.018798 5.280780 3.826956 1.345691 12 C 4.088706 3.015401 5.833692 2.422628 1.446306 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879161 2.439828 3.848515 15 C 3.715539 3.808666 5.597499 2.963548 5.059276 16 C 1.737233 4.233784 7.162046 2.932703 4.268572 17 C 1.714640 6.346362 9.526144 4.977155 5.927506 18 C 2.543228 6.358950 8.775519 4.072238 5.347597 19 C 8.188874 11.582983 12.242190 7.976690 9.179309 20 C 3.982869 7.642693 9.472001 4.748936 6.060294 21 C 4.699278 8.734455 10.829100 6.071590 7.054055 22 C 6.073834 9.959776 11.624510 6.958528 7.964825 23 C 6.764683 10.225741 11.204225 6.763325 8.012094 24 C 6.297187 9.316368 9.898734 5.606869 7.152254 25 C 4.981853 7.997026 8.962350 4.468995 6.128693 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666057 28 C 7.595394 4.078195 1.344831 4.035971 4.683713 29 C 7.844043 3.617364 2.352949 4.949714 5.155987 30 C 6.931761 2.343705 3.610221 4.799928 4.715118 31 C 5.611392 1.354436 4.068841 3.688089 3.682704 32 H 8.006538 6.919794 6.823544 4.796577 3.125392 33 H 6.777120 3.412563 5.102237 4.320566 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231535 3.357354 4.114173 36 H 2.448624 7.257279 10.605983 6.040934 6.851030 37 H 4.423465 8.746264 11.360609 6.574195 7.303860 38 H 6.770121 10.822120 12.673306 7.979563 8.812618 39 H 7.122451 9.755116 9.735615 5.795043 7.480369 40 H 4.926398 7.377017 7.952502 3.622026 5.632692 41 H 6.561016 4.513738 2.589565 2.251128 3.782880 42 H 8.877505 4.504722 2.597775 5.994099 6.125430 43 H 7.374142 2.555514 4.510065 5.769501 5.444258 44 H 4.150824 2.316418 6.159254 3.361929 2.072213 45 H 3.497268 3.846013 6.772770 2.721230 2.044538 46 H 4.208523 4.651718 5.471327 2.630655 5.189882 47 H 3.463540 4.388917 6.572892 3.945771 5.962624 48 H 4.611339 3.467548 4.882058 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445728 0.000000 9 N 9.194375 11.289705 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975573 0.000000 11 C 2.203547 1.322380 5.676518 11.356705 2.087242 12 C 2.434906 3.603320 3.376462 10.049189 3.473855 13 C 3.298022 4.422615 2.970499 10.011734 4.295825 14 C 4.612069 5.903648 2.477588 10.051343 5.733579 15 C 5.743618 6.945635 3.172191 10.364943 6.792593 16 C 4.717725 6.437402 1.305059 8.894108 5.991219 17 C 6.038449 8.044373 2.306736 7.760535 7.354149 18 C 5.252657 7.378510 1.378669 6.862473 6.560182 19 C 8.261057 10.413441 6.486666 1.163211 9.126775 20 C 5.643291 7.882905 2.462904 5.393126 6.869451 21 C 6.555231 8.806981 3.732662 4.832392 7.736137 22 C 7.280505 9.532300 4.877859 3.510303 8.354875 23 C 7.206969 9.422731 5.089866 2.592215 8.190834 24 C 6.385314 8.562201 4.252118 3.510844 7.372929 25 C 5.552207 7.754751 2.871215 4.833503 6.672235 26 C 4.023647 4.382611 4.427036 11.345404 4.659537 27 C 4.397740 4.502633 5.181922 11.509090 4.787851 28 C 5.483465 5.080327 6.531407 12.822022 5.635285 29 C 6.176074 5.530513 7.208081 13.915275 6.306255 30 C 5.916414 5.428760 6.690540 13.790252 6.208811 31 C 4.909168 4.873862 5.366007 12.571995 5.434692 32 H 2.101058 2.151169 6.370472 9.683247 1.081943 33 H 3.232411 2.149312 6.169836 12.299588 3.147114 34 H 3.262024 5.057110 1.907288 8.163257 4.409796 35 H 5.086765 6.131314 3.322083 10.947810 6.144512 36 H 6.908587 8.932528 3.350790 7.717422 8.207715 37 H 6.922007 9.124903 4.073556 5.635897 8.125388 38 H 8.110299 10.341140 5.835955 3.493201 9.152154 39 H 6.645746 8.713374 4.891958 3.494519 7.515254 40 H 5.142712 7.242228 2.525482 5.647382 6.241083 41 H 4.189146 4.576775 4.923733 10.699352 4.595943 42 H 7.123968 6.257391 8.281095 14.916246 7.131951 43 H 6.713342 6.094542 7.452685 14.704769 6.976041 44 H 3.262760 3.955172 4.085982 10.978901 4.118082 45 H 2.525162 4.187268 2.767047 9.223699 3.752558 46 H 5.647810 6.985252 2.990135 9.638228 6.683540 47 H 6.642761 7.932541 3.470416 10.546412 7.752802 48 H 6.086727 6.954825 4.179229 11.326938 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798796 2.543852 1.566109 0.000000 15 C 5.901074 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969532 2.522582 1.504341 2.481249 17 C 7.214540 4.789576 4.817727 3.915581 4.672535 18 C 6.681034 4.387803 4.270131 3.670766 4.346687 19 C 10.394230 8.972031 8.928025 8.919940 9.263373 20 C 7.400214 5.369019 5.282799 4.933538 5.478286 21 C 8.386852 6.411916 6.528342 6.146305 6.769056 22 C 9.268979 7.492028 7.594927 7.344603 7.885186 23 C 9.275342 7.683396 7.629003 7.543366 7.934268 24 C 8.393027 6.839671 6.597890 6.599034 6.872941 25 C 7.414545 5.641176 5.342676 5.237061 5.562510 26 C 3.319217 2.518462 1.525002 2.538021 2.997933 27 C 3.752171 3.588008 2.534612 3.622774 3.664307 28 C 4.416338 4.729799 3.809706 4.770110 4.655279 29 C 4.715286 5.090103 4.354547 5.125931 5.093424 30 C 4.372147 4.400192 3.851721 4.424443 4.634135 31 C 3.676205 3.114034 2.564715 3.127942 3.614930 32 H 3.132215 4.460769 5.220245 6.637669 7.643385 33 H 1.081055 2.858712 3.601426 4.874304 5.925380 34 H 4.414060 2.665862 1.923668 2.470438 3.065845 35 H 4.906131 2.736189 2.168900 1.093366 2.154239 36 H 8.131693 5.747495 5.877020 4.951738 5.671657 37 H 8.625739 6.564976 6.820704 6.312898 7.046770 38 H 10.104094 8.352795 8.556485 8.275318 8.863561 39 H 8.645890 7.296822 6.939013 7.074727 7.214825 40 H 6.869118 5.155105 4.627029 4.613638 4.791257 41 H 4.047164 3.828715 2.726224 3.862667 3.817596 42 H 5.547977 6.138404 5.438438 6.176503 6.056731 43 H 5.013522 5.081058 4.701134 5.099706 5.346521 44 H 2.717201 1.091096 2.189654 2.811296 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091284 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515003 2.171271 1.092979 48 H 5.882933 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774380 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944584 3.764670 2.452422 2.425325 25 C 4.161928 3.764119 2.486912 3.718375 1.402648 26 C 3.865292 6.247912 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126829 8.529491 7.903322 11.853697 8.745299 29 C 6.579275 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224445 7.967943 12.730927 9.097448 31 C 4.534337 6.862814 6.616153 11.491722 7.770023 32 H 6.777423 7.956291 7.073797 8.928086 7.173407 33 H 5.731559 7.623412 7.225596 11.307015 8.092836 34 H 2.423436 4.173219 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491721 1.080603 2.216027 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784470 4.035279 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269244 9.752851 6.897612 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787468 8.671938 13.627274 9.876286 44 H 3.379933 5.139746 5.008945 9.885373 6.130804 45 H 2.556609 3.927228 3.540236 8.132844 4.485814 46 H 2.766989 4.796154 4.187601 8.573794 5.083956 47 H 2.690425 4.482093 4.395356 9.435853 5.582045 48 H 3.436361 5.706848 5.403198 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077383 9.031162 7.922437 6.712279 27 C 8.698174 9.605370 9.359122 8.136806 7.052798 28 C 10.081423 10.988591 10.717536 9.473037 8.413659 29 C 10.846771 11.853617 11.708623 10.518430 9.377618 30 C 10.332342 11.439343 11.457361 10.361721 9.131675 31 C 8.978989 10.109992 10.189820 9.146860 7.884978 32 H 7.949184 8.401131 8.133629 7.370161 6.859632 33 H 9.105773 10.072928 10.137731 9.239318 8.180737 34 H 5.103200 5.998822 5.846318 4.729859 3.535675 35 H 6.804423 8.074368 8.403194 7.546272 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040217 8.662875 7.388792 6.406110 42 H 11.923837 12.919580 12.745510 11.534609 10.415793 43 H 11.065139 12.224338 12.325103 11.275014 10.012252 44 H 7.095314 8.254044 8.567341 7.791130 6.554760 45 H 5.426184 6.526819 6.825732 6.107307 4.917464 46 H 6.440706 7.428295 7.307537 6.150629 4.920057 47 H 6.779485 7.936275 8.091796 7.127110 5.814756 48 H 7.831959 8.934996 8.935015 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616341 6.436209 7.197905 7.207499 33 H 3.174458 3.708067 4.121947 4.109831 3.623770 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044013 5.002117 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220700 37 H 8.340744 9.143910 10.514532 11.166458 10.527538 38 H 10.055712 10.629366 12.014954 12.850716 12.390332 39 H 8.144583 8.173921 9.455434 10.593005 10.578298 40 H 5.893377 6.117239 7.455098 8.467739 8.313723 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995690 4.060033 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324182 3.653415 4.731938 5.436452 5.219779 47 H 4.007326 4.726410 5.637020 5.956948 5.402399 48 H 2.666400 3.192197 3.926333 4.232133 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471681 0.000000 33 H 3.117141 4.163190 0.000000 34 H 4.434957 5.040852 4.990942 0.000000 35 H 2.835397 7.123700 4.775463 3.474625 0.000000 36 H 7.860978 8.761010 8.544542 5.215984 5.207847 37 H 9.150459 8.404577 9.278522 5.631554 6.818167 38 H 11.044746 9.156228 10.911026 7.022310 8.942668 39 H 9.441100 7.424085 9.518131 5.019116 8.084067 40 H 7.126766 6.495240 7.597655 2.752086 5.630488 41 H 3.369654 5.280630 4.270390 3.172604 4.523829 42 H 3.390749 7.979107 4.876914 6.933497 6.066672 43 H 2.136507 7.995595 4.120276 6.556897 4.579150 44 H 2.813145 5.156259 2.673833 3.644906 2.556497 45 H 4.109434 4.603034 3.785248 2.558528 3.022948 46 H 4.246891 7.426852 6.270538 2.645875 3.063030 47 H 4.426080 8.601690 6.839893 3.874087 2.512167 48 H 3.062226 7.887441 5.749493 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804104 10.085939 7.324300 5.425788 42 H 11.096136 12.249506 13.922060 11.567572 9.485572 43 H 9.734727 11.177380 13.144240 11.543603 9.235702 44 H 6.030649 7.107289 9.061335 8.306240 6.113454 45 H 4.832606 5.528789 7.345110 6.678509 4.606638 46 H 5.807072 6.876316 8.453212 6.377330 4.041525 47 H 5.372201 6.965001 8.864981 7.545793 5.158457 48 H 6.702993 8.111934 9.924031 8.087226 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566529 7.201921 6.089774 1.771802 0.000000 46 H 3.494509 6.390563 6.054323 4.766697 4.410517 47 H 4.896100 6.869984 5.981359 4.904997 4.824703 48 H 3.557331 5.128204 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671224644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000024 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3167 1675. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1332 709. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000036 0.000000718 0.000000327 2 9 0.000000293 0.000001100 0.000000660 3 9 -0.000000458 0.000000358 -0.000000133 4 8 -0.000000113 -0.000000023 -0.000000308 5 7 0.000000664 -0.000000046 0.000000220 6 7 0.000000959 -0.000000684 0.000000370 7 7 0.000000874 -0.000000578 0.000000319 8 7 -0.000000325 0.000000149 -0.000000152 9 7 -0.000000450 -0.000002039 -0.000001183 10 6 0.000000862 -0.000000827 0.000000203 11 6 0.000001018 0.000000035 0.000000530 12 6 0.000000487 -0.000000005 0.000000347 13 6 0.000000111 0.000000459 0.000000144 14 6 -0.000000199 0.000000574 0.000000230 15 6 -0.000000626 0.000000789 -0.000000009 16 6 -0.000000008 0.000000430 0.000000041 17 6 -0.000000032 0.000000351 0.000000041 18 6 -0.000000149 -0.000000176 0.000000072 19 6 -0.000000370 -0.000001715 -0.000000981 20 6 -0.000000174 -0.000000464 -0.000000268 21 6 -0.000000031 -0.000000644 -0.000000390 22 6 0.000000063 -0.000001087 -0.000000584 23 6 -0.000000396 -0.000001262 -0.000000724 24 6 -0.000000520 -0.000001142 -0.000000737 25 6 -0.000000350 -0.000000763 -0.000000501 26 6 0.000000020 0.000000513 0.000000238 27 6 -0.000000176 0.000000345 -0.000000029 28 6 -0.000000298 0.000000506 0.000000161 29 6 -0.000000091 0.000000917 0.000000305 30 6 0.000000102 0.000001095 0.000000480 31 6 0.000000083 0.000000948 0.000000489 32 1 0.000001013 -0.000001136 0.000000097 33 1 0.000000924 0.000000178 0.000000663 34 1 -0.000000253 -0.000000167 0.000000018 35 1 -0.000000029 0.000000972 0.000000390 36 1 0.000000068 0.000000266 0.000000163 37 1 0.000000127 -0.000000423 -0.000000118 38 1 0.000000039 -0.000001161 -0.000000507 39 1 -0.000000635 -0.000001354 -0.000000936 40 1 -0.000000539 -0.000000634 -0.000000593 41 1 -0.000000345 0.000000065 -0.000000182 42 1 -0.000000155 0.000001036 0.000000376 43 1 0.000000185 0.000001392 0.000000733 44 1 0.000000648 0.000000472 0.000000539 45 1 0.000000530 0.000000083 0.000000406 46 1 -0.000000812 0.000000551 -0.000000246 47 1 -0.000000806 0.000001027 -0.000000018 48 1 -0.000000693 0.000001000 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000050 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= 2.73D-12 DEPred=-1.60D-11 R=-1.71D-01 Trust test=-1.71D-01 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00303 0.00400 0.00482 Eigenvalues --- 0.00801 0.00946 0.01214 0.01409 0.01627 Eigenvalues --- 0.01797 0.01919 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02167 0.02176 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02226 0.02229 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02398 Eigenvalues --- 0.02486 0.02502 0.03115 0.04622 0.04638 Eigenvalues --- 0.04905 0.05102 0.05429 0.05539 0.05581 Eigenvalues --- 0.05739 0.06001 0.06594 0.06722 0.07084 Eigenvalues --- 0.07409 0.08538 0.08559 0.09847 0.12601 Eigenvalues --- 0.14964 0.15543 0.15825 0.15860 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16108 0.16162 0.16859 0.18433 Eigenvalues --- 0.18911 0.19291 0.20747 0.22013 0.22133 Eigenvalues --- 0.22364 0.22936 0.23065 0.23352 0.23848 Eigenvalues --- 0.24012 0.24613 0.24736 0.24851 0.24963 Eigenvalues --- 0.25076 0.25126 0.25803 0.26042 0.26739 Eigenvalues --- 0.27422 0.29206 0.29437 0.29521 0.31109 Eigenvalues --- 0.32425 0.33470 0.34437 0.34485 0.34526 Eigenvalues --- 0.34598 0.34693 0.34817 0.35289 0.35340 Eigenvalues --- 0.35414 0.35451 0.35470 0.35492 0.35582 Eigenvalues --- 0.35694 0.35965 0.35973 0.36373 0.36788 Eigenvalues --- 0.39747 0.40282 0.40976 0.41804 0.42337 Eigenvalues --- 0.42881 0.44143 0.45364 0.45744 0.46553 Eigenvalues --- 0.46731 0.46819 0.47469 0.47546 0.47861 Eigenvalues --- 0.47995 0.48376 0.49181 0.50819 0.51573 Eigenvalues --- 0.52314 0.53713 0.54189 0.56053 0.59244 Eigenvalues --- 0.63254 0.67576 1.25973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.52585114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88602517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11218 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 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2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55478 0.00000 0.00000 0.00002 0.00002 -1.55476 D15 2.58223 0.00000 0.00000 0.00002 0.00002 2.58225 D16 0.54375 0.00000 0.00000 0.00002 0.00002 0.54377 D17 1.55439 0.00000 0.00000 0.00002 0.00002 1.55441 D18 -0.59178 0.00000 0.00000 0.00002 0.00002 -0.59176 D19 -2.63026 0.00000 0.00000 0.00002 0.00002 -2.63023 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92937 0.00000 0.00000 0.00001 0.00001 0.92938 D31 3.04389 0.00000 0.00000 0.00001 0.00001 3.04390 D32 -1.12514 0.00000 0.00000 0.00001 0.00001 -1.12513 D33 3.05776 0.00000 0.00000 0.00001 0.00001 3.05777 D34 -1.11091 -0.00000 0.00000 0.00001 0.00001 -1.11090 D35 1.00325 0.00000 0.00000 0.00001 0.00001 1.00325 D36 -1.13861 0.00000 0.00000 0.00001 0.00001 -1.13861 D37 0.97591 -0.00000 0.00000 0.00001 0.00001 0.97591 D38 3.09006 0.00000 0.00000 0.00001 0.00001 3.09007 D39 -1.05801 -0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11580 0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02639 -0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08107 -0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D49 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D50 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05709 D52 -2.10966 -0.00000 0.00000 -0.00000 -0.00000 -2.10966 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00836 -0.00000 0.00000 0.00000 0.00000 1.00836 D55 3.10324 -0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08733 -0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 -0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36269 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76929 D66 1.34383 -0.00000 0.00000 -0.00001 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3.13966 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000032 0.000004 NO Predicted change in Energy=-1.776951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391262 9.345371 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125434 10.941170 5.939217 7 7 0 2.681415 12.650978 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199821 11.972367 10 6 0 3.039728 11.827380 5.584459 11 6 0 1.459917 12.231523 4.281599 12 6 0 -0.109710 10.439031 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379648 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864019 7.030415 7.772158 19 6 0 2.981160 4.681876 11.262227 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110556 6.362961 10.063670 22 6 0 0.820046 5.787114 10.912869 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265913 5.345692 9.012307 25 6 0 1.325494 5.920946 8.171955 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779462 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884354 6.085017 33 1 0 0.802054 12.632000 3.522972 34 1 0 0.898582 7.980669 5.330048 35 1 0 -2.210881 8.979388 4.143953 36 1 0 -2.733836 7.070018 8.960851 37 1 0 -1.020638 6.776381 10.485667 38 1 0 0.630875 5.739868 11.979840 39 1 0 3.190866 4.948654 8.607872 40 1 0 1.513991 5.969785 7.105393 41 1 0 1.960974 8.672121 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 -0.941693 11.087877 4.836115 45 1 0 -0.251795 10.115162 6.146515 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637531 48 1 0 -1.371432 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884314 5.610103 2.852398 0.000000 6 N 5.938579 5.186278 6.195701 3.086685 1.350502 7 N 7.632993 5.326320 5.677807 4.515633 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699511 13.141587 9.011319 10.179053 10 C 7.218843 5.844805 6.183265 4.074119 2.083198 11 C 6.596138 4.018786 5.280797 3.826979 1.345691 12 C 4.088690 3.015403 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879164 2.439828 3.848516 15 C 3.715548 3.808668 5.597506 2.963546 5.059277 16 C 1.737234 4.233781 7.162049 2.932703 4.268573 17 C 1.714640 6.346353 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582984 12.242196 7.976693 9.179325 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734437 10.829089 6.071574 7.054025 22 C 6.073834 9.959761 11.624501 6.958515 7.964803 23 C 6.764681 10.225741 11.204230 6.763327 8.012107 24 C 6.297185 9.316381 9.898754 5.606888 7.152302 25 C 4.981851 7.997041 8.962370 4.469016 6.128741 26 C 5.267950 2.374890 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155979 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006539 6.919782 6.823508 4.796580 3.125392 33 H 6.777091 3.412550 5.102281 4.320595 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040932 6.851017 37 H 4.423467 8.746231 11.360585 6.574166 7.303799 38 H 6.770123 10.822098 12.673288 7.979543 8.812577 39 H 7.122448 9.755141 9.735648 5.795076 7.480444 40 H 4.926394 7.377046 7.952538 3.622072 5.632776 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125421 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150798 2.316420 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772767 2.721227 2.044539 46 H 4.208532 4.651720 5.471336 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962626 48 H 4.611347 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194401 11.289745 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975614 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970500 10.011736 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733582 15 C 5.743614 6.945643 3.172188 10.364937 6.792594 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038452 8.044364 2.306736 7.760533 7.354150 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261082 10.413478 6.486665 1.163211 9.126813 20 C 5.643306 7.882920 2.462904 5.393125 6.869470 21 C 6.555209 8.806954 3.732658 4.832392 7.736116 22 C 7.280490 9.532285 4.877856 3.510303 8.354864 23 C 7.206991 9.422761 5.089865 2.592215 8.190868 24 C 6.385374 8.562276 4.252121 3.510843 7.373006 25 C 5.552267 7.754822 2.871220 4.833503 6.672308 26 C 4.023631 4.382611 4.427037 11.345406 4.659525 27 C 4.397716 4.502638 5.181925 11.509094 4.787835 28 C 5.483439 5.080327 6.531409 12.822027 5.635263 29 C 6.176050 5.530504 7.208082 13.915280 6.306231 30 C 5.916396 5.428746 6.690540 13.790255 6.208790 31 C 4.909154 4.873852 5.366007 12.571997 5.434676 32 H 2.101058 2.151169 6.370492 9.683299 1.081943 33 H 3.232411 2.149312 6.169843 12.299612 3.147114 34 H 3.262027 5.057132 1.907290 8.163259 4.409810 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908588 8.932514 3.350790 7.717417 8.207713 37 H 6.921954 9.124836 4.073547 5.635898 8.125331 38 H 8.110264 10.341098 5.835950 3.493201 9.152119 39 H 6.645835 8.713488 4.891964 3.494518 7.515368 40 H 5.142811 7.242340 2.525490 5.647383 6.241197 41 H 4.189121 4.576788 4.923737 10.699358 4.595931 42 H 7.123942 6.257380 8.281096 14.916250 7.131924 43 H 6.713325 6.094524 7.452685 14.704772 6.976020 44 H 3.262763 3.955167 4.085975 10.978900 4.118081 45 H 2.525170 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985267 2.990131 9.638221 6.683544 47 H 6.642760 7.932548 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789560 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972032 8.928027 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478285 21 C 8.386820 6.411883 6.528324 6.146299 6.769061 22 C 9.268957 7.492002 7.594913 7.344598 7.885189 23 C 9.275362 7.683395 7.629003 7.543365 7.934263 24 C 8.393086 6.839696 6.597907 6.599037 6.872931 25 C 7.414602 5.641203 5.342695 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752188 3.588007 2.534612 3.622775 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090103 4.354547 5.125932 5.093430 30 C 4.372144 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614934 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858710 3.601441 4.874308 5.925395 34 H 4.414080 2.665861 1.923668 2.470437 3.065842 35 H 4.906127 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671666 37 H 8.625670 6.564919 6.820673 6.312888 7.046779 38 H 10.104049 8.352755 8.556464 8.275311 8.863567 39 H 8.645982 7.296866 6.939042 7.074733 7.214809 40 H 6.869214 5.155160 4.627067 4.613646 4.791237 41 H 4.047186 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081059 4.701135 5.099706 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777433 7.956298 7.073814 8.928134 7.173433 33 H 5.731555 7.623388 7.225589 11.307035 8.092837 34 H 2.423436 4.173217 3.158107 7.099994 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187463 5.883544 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592446 2.152612 41 H 4.888047 7.130818 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924258 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139722 5.008930 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796161 4.187602 8.573788 5.083954 47 H 2.690426 4.482105 4.395359 9.435846 5.582045 48 H 3.436361 5.706854 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077370 9.031163 7.922454 6.712297 27 C 8.698160 9.605359 9.359125 8.136825 7.052818 28 C 10.081410 10.988580 10.717539 9.473055 8.413678 29 C 10.846757 11.853606 11.708626 10.518447 9.377636 30 C 10.332326 11.439330 11.457362 10.361737 9.131692 31 C 8.978972 10.109979 10.189821 9.146875 7.884994 32 H 7.949170 8.401127 8.133672 7.370248 6.859714 33 H 9.105737 10.072902 10.137746 9.239371 8.180787 34 H 5.103186 5.998811 5.846319 4.729876 3.535696 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662879 7.388813 6.406131 42 H 11.923823 12.919568 12.745513 11.534627 10.415811 43 H 11.065123 12.224325 12.325104 11.275029 10.012267 44 H 7.095277 8.254014 8.567335 7.791149 6.554780 45 H 5.426146 6.526788 6.825727 6.107329 4.917489 46 H 6.440712 7.428298 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127092 5.814736 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616317 6.436178 7.197873 7.207473 33 H 3.174481 3.708105 4.121986 4.109858 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033384 9.220695 37 H 8.340715 9.143883 10.514506 11.166430 10.527509 38 H 10.055691 10.629347 12.014935 12.850696 12.390310 39 H 8.144613 8.173954 9.455466 10.593035 10.578326 40 H 5.893413 6.117277 7.455134 8.467772 8.313754 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937798 4.995694 4.060038 45 H 3.463041 4.490921 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219785 47 H 4.007329 4.726415 5.637026 5.956953 5.402403 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040864 4.990964 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761016 8.544512 5.215982 5.207847 37 H 9.150428 8.404525 9.278449 5.631529 6.818156 38 H 11.044724 9.156197 10.910977 7.022292 8.942661 39 H 9.441128 7.424213 9.518216 5.019145 8.084075 40 H 7.126797 6.495362 7.597743 2.752132 5.630498 41 H 3.369654 5.280608 4.270433 3.172605 4.523830 42 H 3.390749 7.979071 4.876940 6.933497 6.066671 43 H 2.136507 7.995570 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644903 2.556492 45 H 4.109437 4.603040 3.785241 2.558524 3.022955 46 H 4.246895 7.426854 6.270561 2.645871 3.063030 47 H 4.426082 8.601692 6.839902 3.874084 2.512167 48 H 3.062230 7.887434 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312214 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804079 10.085921 7.324335 5.425830 42 H 11.096135 12.249479 13.922040 11.567602 9.485604 43 H 9.734721 11.177349 13.144218 11.543630 9.235731 44 H 6.030623 7.107227 9.061290 8.306278 6.113499 45 H 4.832588 5.528727 7.345065 6.678548 4.606691 46 H 5.807080 6.876327 8.453218 6.377309 4.041498 47 H 5.372214 6.965026 8.864997 7.545764 5.158421 48 H 6.703000 8.111939 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538618 0.000000 45 H 4.566525 7.201921 6.089778 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128211 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668689327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000027 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2208. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2208. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3054 2486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000058 0.000000686 0.000000393 2 9 0.000000358 0.000001089 0.000000668 3 9 -0.000000418 0.000000321 -0.000000132 4 8 -0.000000094 -0.000000098 -0.000000107 5 7 0.000000621 -0.000000274 0.000000455 6 7 0.000000668 -0.000000506 0.000000143 7 7 0.000001267 -0.000000552 0.000000506 8 7 -0.000000100 0.000000023 -0.000000168 9 7 -0.000000417 -0.000002062 -0.000001154 10 6 0.000000962 -0.000000681 0.000000115 11 6 0.000000845 -0.000000195 0.000000483 12 6 0.000000549 0.000000257 0.000000335 13 6 -0.000000038 0.000000326 0.000000169 14 6 -0.000000189 0.000000605 0.000000150 15 6 -0.000000670 0.000000881 -0.000000006 16 6 -0.000000209 0.000000484 0.000000178 17 6 -0.000000099 0.000000298 0.000000072 18 6 -0.000000148 0.000000002 -0.000000075 19 6 -0.000000345 -0.000001706 -0.000000955 20 6 -0.000000177 -0.000000487 -0.000000389 21 6 -0.000000068 -0.000000639 -0.000000274 22 6 -0.000000160 -0.000001048 -0.000000491 23 6 -0.000000248 -0.000001341 -0.000000733 24 6 -0.000000425 -0.000001128 -0.000000781 25 6 -0.000000430 -0.000000697 -0.000000602 26 6 -0.000000044 0.000000533 0.000000211 27 6 -0.000000210 0.000000319 0.000000044 28 6 -0.000000315 0.000000575 0.000000045 29 6 -0.000000094 0.000000889 0.000000335 30 6 0.000000080 0.000001081 0.000000585 31 6 0.000000078 0.000000923 0.000000446 32 1 0.000001008 -0.000001150 0.000000105 33 1 0.000000888 0.000000230 0.000000585 34 1 -0.000000143 -0.000000157 -0.000000153 35 1 -0.000000029 0.000000947 0.000000391 36 1 0.000000000 0.000000282 0.000000117 37 1 0.000000137 -0.000000485 -0.000000119 38 1 0.000000012 -0.000001180 -0.000000499 39 1 -0.000000611 -0.000001324 -0.000000962 40 1 -0.000000499 -0.000000601 -0.000000566 41 1 -0.000000337 0.000000039 -0.000000162 42 1 -0.000000158 0.000001043 0.000000367 43 1 0.000000203 0.000001390 0.000000726 44 1 0.000000650 0.000000475 0.000000619 45 1 0.000000535 0.000000046 0.000000316 46 1 -0.000000779 0.000000535 -0.000000227 47 1 -0.000000780 0.000001041 -0.000000017 48 1 -0.000000685 0.000000988 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000608 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 0.000000035 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= -4.96D-11 DEPred=-1.78D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00401 0.00503 Eigenvalues --- 0.00796 0.00942 0.01201 0.01416 0.01625 Eigenvalues --- 0.01797 0.01918 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02166 0.02176 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02226 0.02229 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02397 Eigenvalues --- 0.02486 0.02502 0.03112 0.04624 0.04632 Eigenvalues --- 0.04884 0.05097 0.05437 0.05539 0.05580 Eigenvalues --- 0.05762 0.05991 0.06580 0.06723 0.07092 Eigenvalues --- 0.07410 0.08534 0.08563 0.09841 0.12599 Eigenvalues --- 0.14964 0.15542 0.15815 0.15854 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16107 0.16166 0.16869 0.18387 Eigenvalues --- 0.18872 0.19301 0.20672 0.22007 0.22093 Eigenvalues --- 0.22333 0.22932 0.23050 0.23361 0.23851 Eigenvalues --- 0.24011 0.24613 0.24734 0.24848 0.24966 Eigenvalues --- 0.25075 0.25130 0.25807 0.26048 0.26733 Eigenvalues --- 0.27407 0.29233 0.29437 0.29527 0.31117 Eigenvalues --- 0.32421 0.33479 0.34423 0.34480 0.34523 Eigenvalues --- 0.34587 0.34693 0.34815 0.35289 0.35339 Eigenvalues --- 0.35414 0.35451 0.35471 0.35492 0.35584 Eigenvalues --- 0.35694 0.35968 0.35986 0.36367 0.36790 Eigenvalues --- 0.39742 0.40272 0.40976 0.41806 0.42331 Eigenvalues --- 0.42867 0.44118 0.45366 0.45671 0.46556 Eigenvalues --- 0.46711 0.46819 0.47456 0.47556 0.47852 Eigenvalues --- 0.47995 0.48393 0.49169 0.50818 0.51518 Eigenvalues --- 0.52254 0.53704 0.54182 0.56069 0.59236 Eigenvalues --- 0.63307 0.67533 1.25954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.18426482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90184899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000023 0.000004 NO Predicted change in Energy=-9.086248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979444 6.699205 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083784 8.428270 4.480475 5 7 0 1.110921 11.214482 5.090747 6 7 0 2.125430 10.941168 5.939232 7 7 0 2.681442 12.650952 4.565652 8 7 0 -0.489314 7.380108 6.492300 9 7 0 3.766271 4.199837 11.972366 10 6 0 3.039736 11.827365 5.584472 11 6 0 1.459942 12.231504 4.281589 12 6 0 -0.109708 10.439037 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352520 8.344488 4.379651 15 6 0 -1.369706 7.119358 3.455902 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681889 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362928 10.063666 22 6 0 0.820032 5.787085 10.912864 23 6 0 2.016341 5.273745 10.389948 24 6 0 2.265933 5.345735 9.012311 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709535 0.659561 29 6 0 0.339073 10.493221 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997226 11.884335 6.085039 33 1 0 0.802092 12.631977 3.522950 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733842 7.070008 8.960848 37 1 0 -1.020669 6.776316 10.485661 38 1 0 0.630848 5.739811 11.979832 39 1 0 3.190901 4.948727 8.607879 40 1 0 1.514021 5.969851 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462181 10.806222 -0.986532 43 1 0 -1.566011 11.471825 0.357067 44 1 0 -0.941686 11.087887 4.836110 45 1 0 -0.251799 10.115169 6.146513 46 1 0 -0.489980 6.497028 3.635541 47 1 0 -2.265062 6.519400 3.637535 48 1 0 -1.371443 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446985 3.884319 5.610107 2.852393 0.000000 6 N 5.938579 5.186283 6.195723 3.086689 1.350502 7 N 7.633004 5.326332 5.677803 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699509 13.141581 9.011316 10.179038 10 C 7.218845 5.844814 6.183282 4.074113 2.083198 11 C 6.596153 4.018795 5.280784 3.826962 1.345691 12 C 4.088701 3.015402 5.833692 2.422628 1.446306 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358949 8.775519 4.072238 5.347596 19 C 8.188873 11.582982 12.242190 7.976690 9.179311 20 C 3.982868 7.642692 9.472002 4.748936 6.060294 21 C 4.699279 8.734449 10.829096 6.071585 7.054045 22 C 6.073834 9.959771 11.624506 6.958524 7.964817 23 C 6.764682 10.225741 11.204225 6.763325 8.012096 24 C 6.297186 9.316371 9.898738 5.606874 7.152266 25 C 4.981853 7.997030 8.962355 4.469000 6.128705 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595394 4.078195 1.344831 4.035970 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715116 31 C 5.611390 1.354436 4.068841 3.688089 3.682703 32 H 8.006538 6.919791 6.823533 4.796577 3.125392 33 H 6.777112 3.412561 5.102248 4.320574 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746254 11.360602 6.574186 7.303841 38 H 6.770122 10.822113 12.673300 7.979556 8.812604 39 H 7.122450 9.755123 9.735624 5.795052 7.480389 40 H 4.926397 7.377025 7.952512 3.622039 5.632715 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994099 6.125428 43 H 7.374141 2.555514 4.510065 5.769501 5.444256 44 H 4.150817 2.316419 6.159254 3.361929 2.072212 45 H 3.497264 3.846014 6.772769 2.721230 2.044538 46 H 4.208526 4.651718 5.471330 2.630654 5.189883 47 H 3.463544 4.388916 6.572894 3.945771 5.962625 48 H 4.611342 3.467548 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194379 11.289712 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975581 0.000000 11 C 2.203547 1.322380 5.676520 11.356710 2.087242 12 C 2.434906 3.603320 3.376461 10.049189 3.473856 13 C 3.298020 4.422617 2.970499 10.011734 4.295824 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743617 6.945637 3.172190 10.364941 6.792593 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038449 8.044369 2.306736 7.760535 7.354148 18 C 5.252659 7.378511 1.378669 6.862473 6.560184 19 C 8.261061 10.413448 6.486665 1.163211 9.126782 20 C 5.643294 7.882908 2.462904 5.393126 6.869454 21 C 6.555222 8.806971 3.732661 4.832392 7.736128 22 C 7.280498 9.532293 4.877858 3.510303 8.354868 23 C 7.206973 9.422736 5.089866 2.592215 8.190840 24 C 6.385329 8.562220 4.252119 3.510844 7.372949 25 C 5.552222 7.754769 2.871217 4.833503 6.672254 26 C 4.023643 4.382611 4.427036 11.345403 4.659534 27 C 4.397733 4.502634 5.181923 11.509090 4.787846 28 C 5.483458 5.080326 6.531408 12.822022 5.635279 29 C 6.176067 5.530510 7.208081 13.915275 6.306249 30 C 5.916410 5.428757 6.690540 13.790252 6.208805 31 C 4.909164 4.873860 5.366007 12.571995 5.434688 32 H 2.101058 2.151168 6.370476 9.683257 1.081943 33 H 3.232411 2.149312 6.169838 12.299593 3.147114 34 H 3.262025 5.057116 1.907288 8.163256 4.409799 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908586 8.932523 3.350790 7.717421 8.207713 37 H 6.921990 9.124882 4.073553 5.635897 8.125369 38 H 8.110286 10.341125 5.835953 3.493201 9.152141 39 H 6.645769 8.713404 4.891960 3.494518 7.515284 40 H 5.142739 7.242258 2.525484 5.647382 6.241114 41 H 4.189139 4.576777 4.923734 10.699352 4.595939 42 H 7.123961 6.257388 8.281095 14.916246 7.131943 43 H 6.713338 6.094538 7.452685 14.704769 6.976036 44 H 3.262761 3.955171 4.085980 10.978900 4.118082 45 H 2.525164 4.187268 2.767046 9.223698 3.752559 46 H 5.647808 6.985256 2.990134 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086725 6.954826 4.179228 11.326936 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214535 4.789571 4.817726 3.915581 4.672538 18 C 6.681033 4.387800 4.270130 3.670766 4.346687 19 C 10.394234 8.972030 8.928025 8.919940 9.263371 20 C 7.400215 5.369017 5.282798 4.933538 5.478286 21 C 8.386841 6.411906 6.528336 6.146303 6.769058 22 C 9.268971 7.492020 7.594922 7.344601 7.885187 23 C 9.275346 7.683394 7.629002 7.543365 7.934267 24 C 8.393042 6.839677 6.597894 6.599035 6.872938 25 C 7.414560 5.641183 5.342681 5.237062 5.562507 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400192 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643385 33 H 1.081055 2.858711 3.601431 4.874306 5.925384 34 H 4.414065 2.665862 1.923668 2.470438 3.065844 35 H 4.906131 2.736189 2.168900 1.093366 2.154239 36 H 8.131686 5.747490 5.877019 4.951739 5.671660 37 H 8.625718 6.564959 6.820695 6.312895 7.046773 38 H 10.104079 8.352782 8.556478 8.275316 8.863563 39 H 8.645914 7.296834 6.939020 7.074728 7.214820 40 H 6.869144 5.155121 4.627039 4.613640 4.791251 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013520 5.081058 4.701134 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452422 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126829 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491722 7.770022 32 H 6.777425 7.956291 7.073800 8.928095 7.173412 33 H 5.731558 7.623405 7.225593 11.307019 8.092835 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379931 5.139739 5.008941 9.885372 6.130801 45 H 2.556608 3.927222 3.540233 8.132843 4.485812 46 H 2.766990 4.796156 4.187602 8.573793 5.083956 47 H 2.690425 4.482097 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031161 7.922441 6.712284 27 C 8.698169 9.605366 9.359122 8.136811 7.052803 28 C 10.081419 10.988587 10.717536 9.473041 8.413664 29 C 10.846767 11.853613 11.708623 10.518434 9.377623 30 C 10.332337 11.439339 11.457361 10.361725 9.131679 31 C 8.978984 10.109988 10.189820 9.146864 7.884982 32 H 7.949177 8.401126 8.133637 7.370182 6.859653 33 H 9.105762 10.072919 10.137734 9.239331 8.180750 34 H 5.103196 5.998818 5.846317 4.729863 3.535680 35 H 6.804422 8.074366 8.403194 7.546274 6.171285 36 H 2.932186 4.252796 5.275710 5.288999 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388797 6.406115 42 H 11.923833 12.919576 12.745510 11.534614 10.415798 43 H 11.065134 12.224334 12.325103 11.275018 10.012256 44 H 7.095303 8.254035 8.567339 7.791135 6.554765 45 H 5.426172 6.526809 6.825730 6.107313 4.917471 46 H 6.440708 7.428296 7.307536 6.150625 4.920053 47 H 6.779489 7.936278 8.091795 7.127105 5.814750 48 H 7.831960 8.934997 8.935014 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627700 5.616334 6.436200 7.197896 7.207492 33 H 3.174464 3.708077 4.121957 4.109838 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340736 9.143902 10.514524 11.166449 10.527530 38 H 10.055705 10.629360 12.014948 12.850709 12.390325 39 H 8.144591 8.173930 9.455443 10.593013 10.578306 40 H 5.893387 6.117249 7.455108 8.467748 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637022 5.956950 5.402400 48 H 2.666401 3.192198 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990948 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860976 8.761010 8.544534 5.215983 5.207847 37 H 9.150450 8.404559 9.278500 5.631547 6.818164 38 H 11.044739 9.156215 10.911010 7.022304 8.942666 39 H 9.441107 7.424119 9.518153 5.019124 8.084069 40 H 7.126774 6.495273 7.597679 2.752099 5.630491 41 H 3.369654 5.280623 4.270401 3.172604 4.523829 42 H 3.390749 7.979097 4.876921 6.933497 6.066672 43 H 2.136507 7.995589 4.120277 6.556898 4.579150 44 H 2.813145 5.156259 2.673830 3.644905 2.556496 45 H 4.109434 4.603036 3.785246 2.558527 3.022949 46 H 4.246891 7.426852 6.270545 2.645874 3.063030 47 H 4.426081 8.601690 6.839896 3.874086 2.512167 48 H 3.062227 7.887439 5.749498 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804096 10.085933 7.324309 5.425800 42 H 11.096136 12.249498 13.922054 11.567579 9.485581 43 H 9.734725 11.177371 13.144233 11.543610 9.235710 44 H 6.030642 7.107272 9.061322 8.306251 6.113467 45 H 4.832600 5.528771 7.345096 6.678520 4.606653 46 H 5.807075 6.876320 8.453214 6.377324 4.041517 47 H 5.372205 6.965009 8.864986 7.545785 5.158446 48 H 6.702995 8.111936 9.924032 8.087223 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996110 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766696 4.410517 47 H 4.896102 6.869986 5.981359 4.904996 4.824703 48 H 3.557332 5.128206 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671195049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000018 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000058 0.000000744 0.000000299 2 9 0.000000303 0.000001102 0.000000659 3 9 -0.000000455 0.000000349 -0.000000129 4 8 -0.000000162 -0.000000013 -0.000000205 5 7 0.000000825 -0.000000005 0.000000267 6 7 0.000000806 -0.000000666 0.000000257 7 7 0.000000879 -0.000000467 0.000000235 8 7 -0.000000290 0.000000100 -0.000000036 9 7 -0.000000420 -0.000002059 -0.000001156 10 6 0.000000888 -0.000000921 0.000000316 11 6 0.000000876 -0.000000086 0.000000507 12 6 0.000000520 0.000000089 0.000000368 13 6 0.000000103 0.000000409 0.000000150 14 6 -0.000000185 0.000000610 0.000000199 15 6 -0.000000636 0.000000788 -0.000000022 16 6 -0.000000068 0.000000427 0.000000086 17 6 0.000000037 0.000000308 0.000000064 18 6 -0.000000107 -0.000000133 -0.000000049 19 6 -0.000000358 -0.000001722 -0.000000968 20 6 -0.000000202 -0.000000453 -0.000000311 21 6 -0.000000017 -0.000000645 -0.000000362 22 6 -0.000000020 -0.000001054 -0.000000553 23 6 -0.000000372 -0.000001267 -0.000000755 24 6 -0.000000510 -0.000001136 -0.000000777 25 6 -0.000000372 -0.000000760 -0.000000509 26 6 0.000000020 0.000000515 0.000000226 27 6 -0.000000208 0.000000349 0.000000006 28 6 -0.000000269 0.000000506 0.000000132 29 6 -0.000000106 0.000000915 0.000000306 30 6 0.000000077 0.000001103 0.000000510 31 6 0.000000111 0.000000926 0.000000485 32 1 0.000001065 -0.000001126 0.000000119 33 1 0.000000963 0.000000174 0.000000682 34 1 -0.000000218 -0.000000147 -0.000000075 35 1 -0.000000037 0.000000957 0.000000393 36 1 0.000000039 0.000000271 0.000000164 37 1 0.000000123 -0.000000437 -0.000000119 38 1 0.000000031 -0.000001168 -0.000000505 39 1 -0.000000627 -0.000001346 -0.000000943 40 1 -0.000000529 -0.000000625 -0.000000576 41 1 -0.000000347 0.000000063 -0.000000185 42 1 -0.000000155 0.000001040 0.000000367 43 1 0.000000192 0.000001392 0.000000728 44 1 0.000000647 0.000000455 0.000000564 45 1 0.000000529 0.000000072 0.000000365 46 1 -0.000000810 0.000000548 -0.000000243 47 1 -0.000000803 0.000001030 -0.000000016 48 1 -0.000000692 0.000000995 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000035 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= 9.09D-12 DEPred=-9.09D-12 R=-1.00D+00 Trust test=-1.00D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00400 0.00482 Eigenvalues --- 0.00801 0.00946 0.01214 0.01411 0.01626 Eigenvalues --- 0.01797 0.01919 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02226 0.02229 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02398 Eigenvalues --- 0.02486 0.02502 0.03115 0.04624 0.04637 Eigenvalues --- 0.04904 0.05102 0.05430 0.05539 0.05581 Eigenvalues --- 0.05742 0.06002 0.06594 0.06724 0.07087 Eigenvalues --- 0.07409 0.08538 0.08560 0.09849 0.12600 Eigenvalues --- 0.14967 0.15544 0.15823 0.15863 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16109 0.16164 0.16860 0.18440 Eigenvalues --- 0.18912 0.19293 0.20722 0.22013 0.22129 Eigenvalues --- 0.22360 0.22937 0.23067 0.23352 0.23845 Eigenvalues --- 0.24009 0.24612 0.24737 0.24850 0.24964 Eigenvalues --- 0.25075 0.25126 0.25804 0.26049 0.26730 Eigenvalues --- 0.27419 0.29222 0.29435 0.29521 0.31111 Eigenvalues --- 0.32423 0.33472 0.34437 0.34484 0.34525 Eigenvalues --- 0.34598 0.34692 0.34816 0.35295 0.35341 Eigenvalues --- 0.35415 0.35451 0.35471 0.35492 0.35588 Eigenvalues --- 0.35695 0.35964 0.35977 0.36365 0.36799 Eigenvalues --- 0.39743 0.40294 0.40967 0.41802 0.42336 Eigenvalues --- 0.42880 0.44143 0.45365 0.45738 0.46555 Eigenvalues --- 0.46740 0.46821 0.47474 0.47556 0.47866 Eigenvalues --- 0.47997 0.48367 0.49179 0.50794 0.51552 Eigenvalues --- 0.52293 0.53712 0.54181 0.56058 0.59252 Eigenvalues --- 0.63291 0.67562 1.25967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.00697364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88869314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.889974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110914 11.214486 5.090746 6 7 0 2.125434 10.941170 5.939218 7 7 0 2.681417 12.650976 4.565654 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199822 11.972367 10 6 0 3.039728 11.827379 5.584460 11 6 0 1.459918 12.231521 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981160 4.681877 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110557 6.362959 10.063670 22 6 0 0.820045 5.787112 10.912868 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265914 5.345695 9.012307 25 6 0 1.325495 5.920948 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884352 6.085018 33 1 0 0.802057 12.631999 3.522970 34 1 0 0.898581 7.980669 5.330049 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733836 7.070018 8.960851 37 1 0 -1.020640 6.776376 10.485666 38 1 0 0.630873 5.739864 11.979840 39 1 0 3.190869 4.948659 8.607873 40 1 0 1.513993 5.969789 7.105393 41 1 0 1.960973 8.672120 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357067 44 1 0 -0.941692 11.087878 4.836114 45 1 0 -0.251796 10.115163 6.146515 46 1 0 -0.489970 6.497023 3.635541 47 1 0 -2.265053 6.519391 3.637531 48 1 0 -1.371432 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884314 5.610104 2.852398 0.000000 6 N 5.938579 5.186278 6.195703 3.086686 1.350502 7 N 7.632993 5.326321 5.677806 4.515632 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141586 9.011319 10.179052 10 C 7.218842 5.844805 6.183266 4.074118 2.083198 11 C 6.596139 4.018786 5.280796 3.826977 1.345691 12 C 4.088690 3.015403 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879164 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179324 20 C 3.982868 7.642691 9.472004 4.748936 6.060298 21 C 4.699279 8.734438 10.829089 6.071575 7.054026 22 C 6.073834 9.959762 11.624501 6.958516 7.964804 23 C 6.764681 10.225741 11.204229 6.763327 8.012106 24 C 6.297185 9.316381 9.898752 5.606887 7.152299 25 C 4.981851 7.997040 8.962369 4.469015 6.128739 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611386 1.354436 4.068841 3.688089 3.682698 32 H 8.006538 6.919783 6.823510 4.796580 3.125392 33 H 6.777092 3.412551 5.102279 4.320594 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851017 37 H 4.423467 8.746233 11.360586 6.574168 7.303801 38 H 6.770123 10.822099 12.673289 7.979543 8.812579 39 H 7.122448 9.755140 9.735646 5.795074 7.480440 40 H 4.926394 7.377044 7.952536 3.622070 5.632772 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444250 44 H 4.150799 2.316420 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772767 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467551 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445743 0.000000 9 N 9.194399 11.289742 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975612 0.000000 11 C 2.203547 1.322380 5.676528 11.356731 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970500 10.011736 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172188 10.364937 6.792593 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038451 8.044364 2.306736 7.760533 7.354149 18 C 5.252666 7.378516 1.378669 6.862472 6.560193 19 C 8.261080 10.413476 6.486665 1.163211 9.126810 20 C 5.643305 7.882919 2.462904 5.393125 6.869469 21 C 6.555209 8.806955 3.732658 4.832392 7.736117 22 C 7.280491 9.532285 4.877856 3.510303 8.354864 23 C 7.206990 9.422759 5.089865 2.592215 8.190865 24 C 6.385370 8.562272 4.252121 3.510843 7.373002 25 C 5.552264 7.754818 2.871220 4.833503 6.672305 26 C 4.023632 4.382611 4.427037 11.345406 4.659526 27 C 4.397717 4.502638 5.181925 11.509094 4.787836 28 C 5.483440 5.080327 6.531409 12.822026 5.635264 29 C 6.176051 5.530505 7.208082 13.915279 6.306232 30 C 5.916397 5.428747 6.690540 13.790255 6.208791 31 C 4.909154 4.873852 5.366007 12.571997 5.434677 32 H 2.101058 2.151169 6.370491 9.683296 1.081943 33 H 3.232411 2.149312 6.169843 12.299610 3.147114 34 H 3.262027 5.057131 1.907289 8.163258 4.409809 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908588 8.932514 3.350790 7.717418 8.207712 37 H 6.921956 9.124839 4.073548 5.635898 8.125333 38 H 8.110265 10.341100 5.835950 3.493201 9.152120 39 H 6.645830 8.713482 4.891963 3.494518 7.515362 40 H 5.142806 7.242335 2.525490 5.647383 6.241191 41 H 4.189122 4.576787 4.923737 10.699357 4.595931 42 H 7.123944 6.257381 8.281096 14.916249 7.131926 43 H 6.713326 6.094525 7.452685 14.704771 6.976021 44 H 3.262763 3.955167 4.085975 10.978900 4.118081 45 H 2.525169 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985266 2.990131 9.638221 6.683543 47 H 6.642760 7.932547 3.470413 10.546404 7.752804 48 H 6.086719 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394253 8.972032 8.928027 8.919939 9.263367 20 C 7.400221 5.369014 5.282798 4.933538 5.478284 21 C 8.386821 6.411885 6.528325 6.146299 6.769060 22 C 9.268958 7.492003 7.594913 7.344599 7.885189 23 C 9.275360 7.683395 7.629003 7.543365 7.934263 24 C 8.393083 6.839694 6.597906 6.599037 6.872931 25 C 7.414599 5.641201 5.342694 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414079 2.665861 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671665 37 H 8.625673 6.564922 6.820674 6.312888 7.046778 38 H 10.104051 8.352757 8.556464 8.275311 8.863566 39 H 8.645977 7.296864 6.939040 7.074733 7.214810 40 H 6.869209 5.155158 4.627065 4.613646 4.791238 41 H 4.047185 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081059 4.701134 5.099706 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777432 7.956297 7.073813 8.928131 7.173432 33 H 5.731556 7.623389 7.225589 11.307034 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139723 5.008931 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796161 4.187602 8.573788 5.083954 47 H 2.690426 4.482104 4.395359 9.435847 5.582044 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077371 9.031163 7.922453 6.712296 27 C 8.698161 9.605359 9.359125 8.136824 7.052817 28 C 10.081411 10.988580 10.717539 9.473054 8.413677 29 C 10.846758 11.853606 11.708625 10.518446 9.377635 30 C 10.332327 11.439331 11.457362 10.361736 9.131691 31 C 8.978973 10.109979 10.189821 9.146874 7.884993 32 H 7.949170 8.401126 8.133669 7.370244 6.859710 33 H 9.105738 10.072903 10.137745 9.239368 8.180785 34 H 5.103187 5.998811 5.846319 4.729875 3.535695 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388811 6.406130 42 H 11.923824 12.919569 12.745512 11.534626 10.415810 43 H 11.065124 12.224325 12.325103 11.275028 10.012266 44 H 7.095278 8.254015 8.567336 7.791148 6.554779 45 H 5.426148 6.526790 6.825727 6.107328 4.917488 46 H 6.440711 7.428297 7.307531 6.150615 4.920043 47 H 6.779497 7.936283 8.091791 7.127092 5.814737 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627689 5.616318 6.436179 7.197875 7.207474 33 H 3.174480 3.708103 4.121984 4.109857 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340716 9.143884 10.514507 11.166431 10.527510 38 H 10.055692 10.629347 12.014935 12.850697 12.390311 39 H 8.144611 8.173952 9.455465 10.593034 10.578325 40 H 5.893411 6.117275 7.455132 8.467770 8.313753 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007329 4.726415 5.637025 5.956953 5.402403 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040863 4.990963 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761015 8.544513 5.215982 5.207847 37 H 9.150430 8.404527 9.278452 5.631530 6.818156 38 H 11.044725 9.156198 10.910979 7.022293 8.942661 39 H 9.441126 7.424206 9.518212 5.019143 8.084074 40 H 7.126795 6.495356 7.597739 2.752130 5.630497 41 H 3.369654 5.280609 4.270430 3.172605 4.523829 42 H 3.390749 7.979073 4.876939 6.933497 6.066672 43 H 2.136507 7.995571 4.120277 6.556898 4.579149 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558524 3.022954 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062230 7.887434 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804080 10.085922 7.324333 5.425828 42 H 11.096135 12.249480 13.922041 11.567600 9.485602 43 H 9.734721 11.177351 13.144219 11.543628 9.235729 44 H 6.030624 7.107230 9.061292 8.306276 6.113497 45 H 4.832589 5.528730 7.345068 6.678546 4.606688 46 H 5.807080 6.876326 8.453218 6.377310 4.041499 47 H 5.372214 6.965024 8.864996 7.545765 5.158422 48 H 6.703000 8.111939 9.924034 8.087214 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566525 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669108880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000016 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3330 1969. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000044 0.000000691 0.000000366 2 9 0.000000349 0.000001096 0.000000669 3 9 -0.000000426 0.000000325 -0.000000130 4 8 -0.000000123 -0.000000084 -0.000000099 5 7 0.000000660 -0.000000262 0.000000457 6 7 0.000000652 -0.000000477 0.000000097 7 7 0.000001243 -0.000000489 0.000000435 8 7 -0.000000154 0.000000050 -0.000000173 9 7 -0.000000379 -0.000002083 -0.000001120 10 6 0.000000951 -0.000000766 0.000000201 11 6 0.000000847 -0.000000231 0.000000514 12 6 0.000000553 0.000000241 0.000000356 13 6 -0.000000013 0.000000339 0.000000170 14 6 -0.000000192 0.000000629 0.000000157 15 6 -0.000000656 0.000000858 -0.000000014 16 6 -0.000000156 0.000000470 0.000000169 17 6 -0.000000102 0.000000287 0.000000106 18 6 -0.000000152 0.000000008 -0.000000123 19 6 -0.000000589 -0.000001565 -0.000001176 20 6 -0.000000182 -0.000000488 -0.000000368 21 6 -0.000000039 -0.000000666 -0.000000207 22 6 0.000000019 -0.000001125 -0.000000557 23 6 -0.000000190 -0.000001371 -0.000000671 24 6 -0.000000453 -0.000001143 -0.000000591 25 6 -0.000000356 -0.000000737 -0.000000583 26 6 -0.000000040 0.000000527 0.000000214 27 6 -0.000000222 0.000000326 0.000000045 28 6 -0.000000296 0.000000557 0.000000053 29 6 -0.000000104 0.000000896 0.000000328 30 6 0.000000073 0.000001087 0.000000575 31 6 0.000000096 0.000000915 0.000000455 32 1 0.000001013 -0.000001135 0.000000097 33 1 0.000000899 0.000000225 0.000000582 34 1 -0.000000141 -0.000000151 -0.000000162 35 1 -0.000000030 0.000000942 0.000000392 36 1 0.000000004 0.000000278 0.000000128 37 1 0.000000112 -0.000000479 -0.000000127 38 1 -0.000000006 -0.000001179 -0.000000535 39 1 -0.000000637 -0.000001295 -0.000000967 40 1 -0.000000506 -0.000000584 -0.000000584 41 1 -0.000000334 0.000000041 -0.000000169 42 1 -0.000000157 0.000001043 0.000000366 43 1 0.000000204 0.000001390 0.000000727 44 1 0.000000646 0.000000476 0.000000610 45 1 0.000000532 0.000000048 0.000000312 46 1 -0.000000789 0.000000537 -0.000000231 47 1 -0.000000786 0.000001040 -0.000000014 48 1 -0.000000687 0.000000989 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000609 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 0.000000045 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= 1.82D-12 DEPred=-7.89D-12 R=-2.31D-01 Trust test=-2.31D-01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00515 Eigenvalues --- 0.00794 0.00941 0.01193 0.01419 0.01625 Eigenvalues --- 0.01797 0.01919 0.02040 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02166 0.02176 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02396 Eigenvalues --- 0.02486 0.02502 0.03110 0.04625 0.04632 Eigenvalues --- 0.04874 0.05099 0.05440 0.05540 0.05579 Eigenvalues --- 0.05771 0.05985 0.06573 0.06724 0.07097 Eigenvalues --- 0.07411 0.08535 0.08564 0.09838 0.12604 Eigenvalues --- 0.14983 0.15541 0.15809 0.15851 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16020 0.16108 0.16166 0.16869 0.18365 Eigenvalues --- 0.18877 0.19300 0.20693 0.22001 0.22078 Eigenvalues --- 0.22317 0.22935 0.23044 0.23363 0.23850 Eigenvalues --- 0.24008 0.24603 0.24735 0.24848 0.24966 Eigenvalues --- 0.25074 0.25130 0.25809 0.26049 0.26720 Eigenvalues --- 0.27409 0.29244 0.29436 0.29526 0.31118 Eigenvalues --- 0.32426 0.33479 0.34418 0.34478 0.34522 Eigenvalues --- 0.34580 0.34692 0.34815 0.35291 0.35340 Eigenvalues --- 0.35414 0.35450 0.35471 0.35492 0.35589 Eigenvalues --- 0.35694 0.35967 0.35991 0.36358 0.36800 Eigenvalues --- 0.39733 0.40286 0.40879 0.41792 0.42336 Eigenvalues --- 0.42868 0.44117 0.45362 0.45745 0.46557 Eigenvalues --- 0.46716 0.46819 0.47477 0.47556 0.47868 Eigenvalues --- 0.47996 0.48364 0.49170 0.50785 0.51503 Eigenvalues --- 0.52237 0.53701 0.54173 0.56069 0.59242 Eigenvalues --- 0.63342 0.67536 1.25922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.92969726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90049970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11218 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 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0.01325 -0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000031 0.000004 NO Predicted change in Energy=-1.674787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699205 2 9 0 -1.993400 10.817140 2.790043 3 9 0 2.391246 9.345351 -0.041549 4 8 0 1.083783 8.428272 4.480475 5 7 0 1.110924 11.214482 5.090746 6 7 0 2.125429 10.941169 5.939236 7 7 0 2.681451 12.650944 4.565650 8 7 0 -0.489314 7.380111 6.492301 9 7 0 3.766272 4.199840 11.972366 10 6 0 3.039739 11.827361 5.584475 11 6 0 1.459951 12.231498 4.281584 12 6 0 -0.109707 10.439040 5.114131 13 6 0 -0.053206 9.196325 4.182530 14 6 0 -1.352521 8.344491 4.379652 15 6 0 -1.369709 7.119360 3.455904 16 6 0 -1.475291 7.895664 5.810220 17 6 0 -2.183647 7.277655 8.054277 18 6 0 -0.864022 7.030416 7.772159 19 6 0 2.981168 4.681891 11.262226 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110579 6.362913 10.063664 22 6 0 0.820025 5.787070 10.912862 23 6 0 2.016342 5.273746 10.389948 24 6 0 2.265941 5.345752 9.012314 25 6 0 1.325519 5.921002 8.171962 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284856 1.974574 28 6 0 1.302949 9.709530 0.659559 29 6 0 0.339070 10.493218 0.044140 30 6 0 -0.779468 10.860587 0.785689 31 6 0 -0.891989 10.436123 2.099959 32 1 0 3.997228 11.884331 6.085046 33 1 0 0.802105 12.631969 3.522940 34 1 0 0.898577 7.980674 5.330049 35 1 0 -2.210886 8.979400 4.143961 36 1 0 -2.733843 7.070005 8.960847 37 1 0 -1.020683 6.776287 10.485658 38 1 0 0.630835 5.739783 11.979829 39 1 0 3.190915 4.948758 8.607883 40 1 0 1.514035 5.969879 7.105405 41 1 0 1.960962 8.672110 2.421670 42 1 0 0.462178 10.806218 -0.986535 43 1 0 -1.566013 11.471825 0.357066 44 1 0 -0.941684 11.087892 4.836108 45 1 0 -0.251799 10.115173 6.146512 46 1 0 -0.489983 6.497030 3.635542 47 1 0 -2.265066 6.519403 3.637538 48 1 0 -1.371447 7.427343 2.407505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446989 3.884320 5.610109 2.852391 0.000000 6 N 5.938579 5.186285 6.195731 3.086691 1.350502 7 N 7.633008 5.326335 5.677803 4.515613 2.192191 8 N 2.556053 5.270878 7.406146 2.760565 4.384920 9 N 9.349231 12.699509 13.141581 9.011316 10.179036 10 C 7.218847 5.844817 6.183289 4.074112 2.083198 11 C 6.596158 4.018798 5.280780 3.826956 1.345691 12 C 4.088705 3.015401 5.833692 2.422628 1.446306 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879161 2.439828 3.848515 15 C 3.715540 3.808666 5.597499 2.963548 5.059276 16 C 1.737233 4.233784 7.162046 2.932703 4.268572 17 C 1.714640 6.346362 9.526144 4.977155 5.927506 18 C 2.543228 6.358950 8.775519 4.072238 5.347597 19 C 8.188873 11.582983 12.242190 7.976690 9.179310 20 C 3.982869 7.642694 9.472001 4.748936 6.060295 21 C 4.699278 8.734456 10.829100 6.071590 7.054056 22 C 6.073834 9.959777 11.624510 6.958528 7.964827 23 C 6.764683 10.225742 11.204225 6.763325 8.012095 24 C 6.297187 9.316368 9.898734 5.606869 7.152254 25 C 4.981854 7.997026 8.962350 4.468994 6.128693 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666057 28 C 7.595394 4.078195 1.344831 4.035971 4.683713 29 C 7.844043 3.617364 2.352949 4.949714 5.155988 30 C 6.931761 2.343705 3.610221 4.799928 4.715118 31 C 5.611391 1.354436 4.068841 3.688089 3.682704 32 H 8.006537 6.919794 6.823545 4.796577 3.125392 33 H 6.777120 3.412564 5.102236 4.320566 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231535 3.357354 4.114173 36 H 2.448624 7.257279 10.605983 6.040934 6.851030 37 H 4.423465 8.746265 11.360610 6.574196 7.303862 38 H 6.770121 10.822121 12.673306 7.979563 8.812620 39 H 7.122451 9.755116 9.735614 5.795043 7.480369 40 H 4.926398 7.377017 7.952501 3.622025 5.632691 41 H 6.561016 4.513738 2.589565 2.251129 3.782880 42 H 8.877505 4.504722 2.597775 5.994099 6.125430 43 H 7.374142 2.555514 4.510065 5.769501 5.444258 44 H 4.150823 2.316418 6.159254 3.361929 2.072213 45 H 3.497267 3.846012 6.772770 2.721230 2.044538 46 H 4.208523 4.651718 5.471327 2.630655 5.189882 47 H 3.463540 4.388917 6.572892 3.945771 5.962624 48 H 4.611339 3.467548 4.882058 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445728 0.000000 9 N 9.194375 11.289705 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975574 0.000000 11 C 2.203547 1.322380 5.676518 11.356706 2.087242 12 C 2.434906 3.603320 3.376462 10.049190 3.473855 13 C 3.298022 4.422615 2.970499 10.011734 4.295825 14 C 4.612069 5.903649 2.477588 10.051342 5.733579 15 C 5.743618 6.945635 3.172191 10.364942 6.792593 16 C 4.717725 6.437402 1.305059 8.894107 5.991218 17 C 6.038449 8.044373 2.306736 7.760535 7.354149 18 C 5.252657 7.378510 1.378669 6.862472 6.560182 19 C 8.261058 10.413442 6.486665 1.163211 9.126775 20 C 5.643292 7.882906 2.462904 5.393125 6.869451 21 C 6.555232 8.806982 3.732662 4.832391 7.736138 22 C 7.280506 9.532302 4.877859 3.510302 8.354876 23 C 7.206970 9.422731 5.089866 2.592215 8.190835 24 C 6.385314 8.562201 4.252118 3.510843 7.372929 25 C 5.552206 7.754751 2.871215 4.833503 6.672235 26 C 4.023648 4.382611 4.427036 11.345403 4.659538 27 C 4.397740 4.502633 5.181922 11.509090 4.787852 28 C 5.483466 5.080328 6.531407 12.822022 5.635286 29 C 6.176074 5.530513 7.208081 13.915275 6.306256 30 C 5.916415 5.428760 6.690540 13.790252 6.208811 31 C 4.909168 4.873862 5.366007 12.571995 5.434692 32 H 2.101058 2.151169 6.370472 9.683248 1.081943 33 H 3.232411 2.149312 6.169836 12.299589 3.147114 34 H 3.262024 5.057110 1.907288 8.163256 4.409796 35 H 5.086765 6.131314 3.322083 10.947810 6.144512 36 H 6.908586 8.932528 3.350790 7.717422 8.207714 37 H 6.922009 9.124905 4.073556 5.635896 8.125390 38 H 8.110301 10.341142 5.835955 3.493200 9.152156 39 H 6.645745 8.713374 4.891958 3.494518 7.515254 40 H 5.142711 7.242227 2.525481 5.647382 6.241081 41 H 4.189146 4.576775 4.923734 10.699352 4.595944 42 H 7.123968 6.257391 8.281095 14.916245 7.131951 43 H 6.713342 6.094543 7.452685 14.704769 6.976042 44 H 3.262760 3.955172 4.085982 10.978902 4.118082 45 H 2.525162 4.187268 2.767047 9.223700 3.752558 46 H 5.647810 6.985252 2.990135 9.638227 6.683540 47 H 6.642761 7.932541 3.470416 10.546410 7.752802 48 H 6.086727 6.954825 4.179229 11.326937 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798796 2.543851 1.566109 0.000000 15 C 5.901074 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969532 2.522582 1.504341 2.481249 17 C 7.214539 4.789576 4.817727 3.915581 4.672535 18 C 6.681034 4.387803 4.270131 3.670766 4.346687 19 C 10.394231 8.972031 8.928025 8.919940 9.263372 20 C 7.400215 5.369020 5.282799 4.933538 5.478285 21 C 8.386853 6.411917 6.528342 6.146305 6.769056 22 C 9.268981 7.492029 7.594927 7.344603 7.885186 23 C 9.275343 7.683396 7.629003 7.543366 7.934267 24 C 8.393028 6.839671 6.597890 6.599034 6.872941 25 C 7.414545 5.641176 5.342676 5.237061 5.562510 26 C 3.319217 2.518462 1.525002 2.538021 2.997933 27 C 3.752171 3.588008 2.534612 3.622774 3.664307 28 C 4.416338 4.729799 3.809706 4.770110 4.655279 29 C 4.715286 5.090103 4.354547 5.125931 5.093424 30 C 4.372148 4.400192 3.851721 4.424443 4.634135 31 C 3.676205 3.114034 2.564715 3.127942 3.614930 32 H 3.132215 4.460769 5.220245 6.637669 7.643385 33 H 1.081055 2.858712 3.601426 4.874304 5.925380 34 H 4.414060 2.665862 1.923668 2.470438 3.065845 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131692 5.747495 5.877020 4.951738 5.671657 37 H 8.625741 6.564978 6.820705 6.312899 7.046770 38 H 10.104096 8.352797 8.556486 8.275318 8.863560 39 H 8.645889 7.296821 6.939012 7.074726 7.214824 40 H 6.869116 5.155105 4.627028 4.613638 4.791257 41 H 4.047163 3.828715 2.726224 3.862668 3.817597 42 H 5.547978 6.138404 5.438438 6.176503 6.056731 43 H 5.013522 5.081058 4.701134 5.099706 5.346521 44 H 2.717201 1.091096 2.189654 2.811296 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091284 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515003 2.171271 1.092979 48 H 5.882933 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722664 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406290 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865292 6.247912 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126829 8.529491 7.903322 11.853697 8.745299 29 C 6.579275 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224445 7.967943 12.730927 9.097448 31 C 4.534337 6.862814 6.616153 11.491722 7.770023 32 H 6.777423 7.956290 7.073796 8.928086 7.173407 33 H 5.731559 7.623412 7.225596 11.307016 8.092836 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264652 4.333174 9.802842 5.702965 36 H 3.491721 1.080603 2.216028 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583052 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675957 3.408616 40 H 3.784470 4.035280 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269244 9.752851 6.897612 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787468 8.671938 13.627273 9.876286 44 H 3.379934 5.139746 5.008946 9.885374 6.130805 45 H 2.556609 3.927227 3.540236 8.132845 4.485815 46 H 2.766989 4.796154 4.187601 8.573793 5.083956 47 H 2.690425 4.482093 4.395355 9.435852 5.582044 48 H 3.436361 5.706848 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077384 9.031162 7.922437 6.712279 27 C 8.698174 9.605370 9.359122 8.136806 7.052798 28 C 10.081424 10.988591 10.717536 9.473037 8.413659 29 C 10.846772 11.853618 11.708623 10.518430 9.377618 30 C 10.332343 11.439344 11.457361 10.361721 9.131675 31 C 8.978990 10.109993 10.189821 9.146860 7.884978 32 H 7.949185 8.401133 8.133630 7.370160 6.859632 33 H 9.105775 10.072930 10.137732 9.239318 8.180736 34 H 5.103201 5.998823 5.846318 4.729859 3.535675 35 H 6.804424 8.074368 8.403194 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147014 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662875 7.388792 6.406110 42 H 11.923838 12.919580 12.745510 11.534609 10.415793 43 H 11.065140 12.224339 12.325103 11.275014 10.012252 44 H 7.095316 8.254046 8.567342 7.791131 6.554760 45 H 5.426185 6.526820 6.825733 6.107308 4.917464 46 H 6.440706 7.428294 7.307536 6.150628 4.920057 47 H 6.779484 7.936274 8.091796 7.127110 5.814755 48 H 7.831959 8.934996 8.935015 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616341 6.436210 7.197906 7.207499 33 H 3.174457 3.708066 4.121947 4.109831 3.623770 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044013 5.002117 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220700 37 H 8.340746 9.143911 10.514533 11.166459 10.527540 38 H 10.055713 10.629367 12.014954 12.850717 12.390333 39 H 8.144583 8.173921 9.455434 10.593005 10.578298 40 H 5.893377 6.117238 7.455098 8.467738 8.313723 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995690 4.060033 45 H 3.463040 4.490924 5.717380 6.142555 5.438060 46 H 3.324183 3.653415 4.731938 5.436452 5.219779 47 H 4.007326 4.726410 5.637020 5.956948 5.402399 48 H 2.666400 3.192197 3.926333 4.232133 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471681 0.000000 33 H 3.117141 4.163190 0.000000 34 H 4.434957 5.040852 4.990941 0.000000 35 H 2.835397 7.123700 4.775463 3.474625 0.000000 36 H 7.860978 8.761009 8.544543 5.215984 5.207847 37 H 9.150460 8.404578 9.278524 5.631555 6.818168 38 H 11.044747 9.156229 10.911028 7.022310 8.942668 39 H 9.441100 7.424085 9.518130 5.019116 8.084066 40 H 7.126765 6.495239 7.597654 2.752085 5.630488 41 H 3.369654 5.280630 4.270390 3.172604 4.523829 42 H 3.390749 7.979108 4.876914 6.933497 6.066672 43 H 2.136507 7.995596 4.120277 6.556897 4.579150 44 H 2.813145 5.156259 2.673833 3.644906 2.556497 45 H 4.109434 4.603034 3.785248 2.558528 3.022948 46 H 4.246891 7.426853 6.270538 2.645875 3.063030 47 H 4.426080 8.601690 6.839893 3.874086 2.512167 48 H 3.062226 7.887441 5.749493 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764180 4.301302 4.959132 2.472257 0.000000 41 H 8.207848 8.804105 10.085939 7.324300 5.425788 42 H 11.096136 12.249507 13.922061 11.567571 9.485571 43 H 9.734727 11.177381 13.144241 11.543602 9.235702 44 H 6.030649 7.107292 9.061337 8.306240 6.113454 45 H 4.832606 5.528791 7.345112 6.678509 4.606638 46 H 5.807072 6.876316 8.453211 6.377330 4.041525 47 H 5.372201 6.965001 8.864980 7.545792 5.158457 48 H 6.702993 8.111934 9.924030 8.087226 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566529 7.201921 6.089774 1.771802 0.000000 46 H 3.494509 6.390563 6.054323 4.766697 4.410517 47 H 4.896100 6.869984 5.981359 4.904997 4.824703 48 H 3.557331 5.128205 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671224669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000027 -0.000008 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000062 0.000000723 0.000000325 2 9 0.000000292 0.000001101 0.000000657 3 9 -0.000000458 0.000000358 -0.000000135 4 8 -0.000000109 -0.000000019 -0.000000325 5 7 0.000000689 -0.000000014 0.000000200 6 7 0.000000953 -0.000000686 0.000000375 7 7 0.000000850 -0.000000561 0.000000279 8 7 -0.000000324 0.000000121 -0.000000103 9 7 -0.000000475 -0.000002025 -0.000001207 10 6 0.000000868 -0.000000860 0.000000236 11 6 0.000000986 0.000000020 0.000000539 12 6 0.000000492 -0.000000005 0.000000339 13 6 0.000000116 0.000000481 0.000000138 14 6 -0.000000198 0.000000568 0.000000223 15 6 -0.000000626 0.000000791 -0.000000003 16 6 -0.000000019 0.000000426 0.000000050 17 6 0.000000011 0.000000344 0.000000017 18 6 -0.000000118 -0.000000182 0.000000092 19 6 -0.000000140 -0.000001854 -0.000000773 20 6 -0.000000192 -0.000000453 -0.000000284 21 6 -0.000000064 -0.000000617 -0.000000455 22 6 -0.000000104 -0.000001010 -0.000000539 23 6 -0.000000431 -0.000001243 -0.000000753 24 6 -0.000000517 -0.000001117 -0.000000935 25 6 -0.000000405 -0.000000736 -0.000000521 26 6 0.000000030 0.000000506 0.000000241 27 6 -0.000000177 0.000000343 -0.000000027 28 6 -0.000000305 0.000000506 0.000000170 29 6 -0.000000084 0.000000916 0.000000302 30 6 0.000000102 0.000001096 0.000000481 31 6 0.000000075 0.000000951 0.000000490 32 1 0.000001027 -0.000001132 0.000000099 33 1 0.000000939 0.000000174 0.000000676 34 1 -0.000000248 -0.000000181 0.000000033 35 1 -0.000000035 0.000000975 0.000000388 36 1 0.000000071 0.000000266 0.000000160 37 1 0.000000144 -0.000000431 -0.000000119 38 1 0.000000043 -0.000001167 -0.000000473 39 1 -0.000000605 -0.000001369 -0.000000938 40 1 -0.000000537 -0.000000636 -0.000000575 41 1 -0.000000347 0.000000066 -0.000000182 42 1 -0.000000156 0.000001036 0.000000377 43 1 0.000000184 0.000001393 0.000000733 44 1 0.000000646 0.000000471 0.000000540 45 1 0.000000530 0.000000085 0.000000408 46 1 -0.000000812 0.000000553 -0.000000245 47 1 -0.000000807 0.000001026 -0.000000018 48 1 -0.000000693 0.000001003 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000612 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 0.000000053 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= 2.73D-12 DEPred=-1.67D-11 R=-1.63D-01 Trust test=-1.63D-01 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00303 0.00400 0.00482 Eigenvalues --- 0.00801 0.00946 0.01215 0.01412 0.01627 Eigenvalues --- 0.01797 0.01919 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02186 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02238 0.02254 0.02266 0.02301 0.02398 Eigenvalues --- 0.02486 0.02503 0.03116 0.04625 0.04640 Eigenvalues --- 0.04908 0.05104 0.05432 0.05540 0.05582 Eigenvalues --- 0.05739 0.06004 0.06598 0.06725 0.07094 Eigenvalues --- 0.07410 0.08540 0.08558 0.09853 0.12602 Eigenvalues --- 0.14973 0.15550 0.15821 0.15859 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16110 0.16164 0.16860 0.18442 Eigenvalues --- 0.18916 0.19293 0.20757 0.22012 0.22135 Eigenvalues --- 0.22362 0.22943 0.23062 0.23352 0.23848 Eigenvalues --- 0.24005 0.24608 0.24742 0.24851 0.24964 Eigenvalues --- 0.25074 0.25126 0.25805 0.26059 0.26714 Eigenvalues --- 0.27420 0.29230 0.29435 0.29521 0.31111 Eigenvalues --- 0.32443 0.33466 0.34438 0.34484 0.34525 Eigenvalues --- 0.34595 0.34691 0.34817 0.35300 0.35343 Eigenvalues --- 0.35414 0.35448 0.35471 0.35492 0.35592 Eigenvalues --- 0.35695 0.35966 0.35983 0.36370 0.36805 Eigenvalues --- 0.39744 0.40304 0.40953 0.41796 0.42337 Eigenvalues --- 0.42885 0.44161 0.45365 0.45730 0.46553 Eigenvalues --- 0.46733 0.46820 0.47476 0.47546 0.47883 Eigenvalues --- 0.47998 0.48361 0.49163 0.50798 0.51546 Eigenvalues --- 0.52308 0.53722 0.54174 0.56056 0.59246 Eigenvalues --- 0.63320 0.67578 1.25958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.89344282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88510855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11218 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.915261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391262 9.345371 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125434 10.941170 5.939217 7 7 0 2.681414 12.650979 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766261 4.199821 11.972367 10 6 0 3.039728 11.827381 5.584459 11 6 0 1.459916 12.231523 4.281599 12 6 0 -0.109710 10.439031 5.114135 13 6 0 -0.053202 9.196319 4.182530 14 6 0 -1.352516 8.344481 4.379648 15 6 0 -1.369696 7.119350 3.455900 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981160 4.681876 11.262227 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110555 6.362962 10.063670 22 6 0 0.820046 5.787115 10.912869 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265912 5.345691 9.012307 25 6 0 1.325493 5.920945 8.171954 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339080 10.493227 0.044145 30 6 0 -0.779462 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884354 6.085016 33 1 0 0.802054 12.632000 3.522972 34 1 0 0.898582 7.980668 5.330048 35 1 0 -2.210881 8.979387 4.143953 36 1 0 -2.733836 7.070018 8.960850 37 1 0 -1.020637 6.776382 10.485667 38 1 0 0.630875 5.739870 11.979840 39 1 0 3.190866 4.948652 8.607872 40 1 0 1.513990 5.969783 7.105393 41 1 0 1.960974 8.672121 2.421675 42 1 0 0.462189 10.806230 -0.986529 43 1 0 -1.566009 11.471824 0.357068 44 1 0 -0.941693 11.087877 4.836115 45 1 0 -0.251795 10.115162 6.146515 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371432 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884313 5.610103 2.852398 0.000000 6 N 5.938580 5.186278 6.195701 3.086685 1.350502 7 N 7.632993 5.326320 5.677807 4.515634 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141587 9.011319 10.179052 10 C 7.218843 5.844804 6.183265 4.074119 2.083198 11 C 6.596138 4.018785 5.280798 3.826979 1.345691 12 C 4.088690 3.015403 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879164 2.439828 3.848516 15 C 3.715548 3.808668 5.597506 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268573 17 C 1.714640 6.346353 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179325 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734436 10.829088 6.071574 7.054024 22 C 6.073834 9.959761 11.624500 6.958515 7.964802 23 C 6.764681 10.225741 11.204230 6.763327 8.012107 24 C 6.297185 9.316382 9.898754 5.606888 7.152302 25 C 4.981851 7.997041 8.962370 4.469017 6.128742 26 C 5.267950 2.374890 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683706 29 C 7.844040 3.617364 2.352948 4.949714 5.155979 30 C 6.931756 2.343705 3.610220 4.799928 4.715109 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006539 6.919782 6.823508 4.796580 3.125392 33 H 6.777090 3.412550 5.102282 4.320596 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040932 6.851017 37 H 4.423467 8.746231 11.360585 6.574166 7.303797 38 H 6.770123 10.822097 12.673288 7.979542 8.812576 39 H 7.122448 9.755141 9.735649 5.795076 7.480445 40 H 4.926393 7.377046 7.952538 3.622073 5.632778 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125421 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150797 2.316421 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772767 2.721227 2.044539 46 H 4.208532 4.651720 5.471336 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962626 48 H 4.611347 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194401 11.289745 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975614 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376460 10.049191 3.473856 13 C 3.298015 4.422621 2.970500 10.011736 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733582 15 C 5.743614 6.945643 3.172187 10.364937 6.792594 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038452 8.044364 2.306736 7.760533 7.354150 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261082 10.413478 6.486665 1.163211 9.126813 20 C 5.643306 7.882921 2.462904 5.393125 6.869471 21 C 6.555208 8.806953 3.732657 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354863 23 C 7.206991 9.422762 5.089865 2.592215 8.190868 24 C 6.385374 8.562277 4.252121 3.510843 7.373007 25 C 5.552268 7.754823 2.871220 4.833503 6.672310 26 C 4.023631 4.382611 4.427037 11.345406 4.659525 27 C 4.397716 4.502638 5.181925 11.509094 4.787835 28 C 5.483438 5.080327 6.531409 12.822027 5.635262 29 C 6.176049 5.530504 7.208082 13.915279 6.306231 30 C 5.916395 5.428746 6.690540 13.790255 6.208789 31 C 4.909153 4.873852 5.366007 12.571997 5.434676 32 H 2.101058 2.151169 6.370492 9.683299 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057132 1.907290 8.163258 4.409810 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908589 8.932514 3.350790 7.717417 8.207713 37 H 6.921953 9.124835 4.073547 5.635898 8.125330 38 H 8.110263 10.341097 5.835950 3.493201 9.152118 39 H 6.645836 8.713489 4.891964 3.494518 7.515369 40 H 5.142812 7.242342 2.525490 5.647383 6.241199 41 H 4.189121 4.576789 4.923737 10.699357 4.595931 42 H 7.123942 6.257380 8.281096 14.916250 7.131924 43 H 6.713325 6.094523 7.452685 14.704771 6.976020 44 H 3.262763 3.955167 4.085975 10.978899 4.118081 45 H 2.525170 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985267 2.990131 9.638221 6.683544 47 H 6.642760 7.932548 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789560 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972031 8.928027 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478285 21 C 8.386819 6.411883 6.528324 6.146299 6.769061 22 C 9.268957 7.492001 7.594912 7.344598 7.885189 23 C 9.275362 7.683394 7.629003 7.543365 7.934263 24 C 8.393087 6.839696 6.597907 6.599037 6.872930 25 C 7.414602 5.641203 5.342695 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752188 3.588006 2.534612 3.622775 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090103 4.354547 5.125932 5.093430 30 C 4.372144 4.400193 3.851721 4.424444 4.634140 31 C 3.676202 3.114035 2.564715 3.127942 3.614934 32 H 3.132214 4.460769 5.220241 6.637671 7.643385 33 H 1.081055 2.858710 3.601442 4.874308 5.925395 34 H 4.414080 2.665861 1.923668 2.470437 3.065842 35 H 4.906127 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671666 37 H 8.625669 6.564918 6.820672 6.312888 7.046779 38 H 10.104048 8.352754 8.556463 8.275311 8.863567 39 H 8.645983 7.296866 6.939042 7.074733 7.214809 40 H 6.869215 5.155161 4.627067 4.613646 4.791237 41 H 4.047187 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081059 4.701135 5.099706 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979261 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777433 7.956298 7.073814 8.928134 7.173434 33 H 5.731555 7.623388 7.225589 11.307035 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829009 2.741444 2.729871 4.583054 2.163397 38 H 6.866411 5.069157 4.648098 2.675473 3.408061 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592446 2.152612 41 H 4.888047 7.130818 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139722 5.008930 9.885369 6.130792 45 H 2.556607 3.927211 3.540225 8.132841 4.485805 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482105 4.395359 9.435846 5.582045 48 H 3.436361 5.706854 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077370 9.031163 7.922454 6.712297 27 C 8.698160 9.605358 9.359125 8.136825 7.052818 28 C 10.081410 10.988580 10.717539 9.473055 8.413678 29 C 10.846757 11.853606 11.708626 10.518447 9.377636 30 C 10.332326 11.439330 11.457362 10.361737 9.131692 31 C 8.978972 10.109978 10.189821 9.146875 7.884995 32 H 7.949170 8.401127 8.133672 7.370250 6.859715 33 H 9.105736 10.072901 10.137746 9.239371 8.180788 34 H 5.103186 5.998811 5.846319 4.729876 3.535696 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394870 2.142709 1.084191 41 H 8.247638 9.040207 8.662879 7.388813 6.406132 42 H 11.923823 12.919568 12.745513 11.534627 10.415811 43 H 11.065123 12.224324 12.325104 11.275029 10.012267 44 H 7.095276 8.254013 8.567335 7.791149 6.554780 45 H 5.426145 6.526787 6.825727 6.107329 4.917489 46 H 6.440712 7.428298 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127091 5.814736 48 H 7.831962 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627687 5.616317 6.436177 7.197873 7.207472 33 H 3.174481 3.708106 4.121987 4.109859 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340714 9.143883 10.514505 11.166429 10.527508 38 H 10.055690 10.629346 12.014934 12.850695 12.390310 39 H 8.144613 8.173954 9.455467 10.593036 10.578327 40 H 5.893413 6.117277 7.455134 8.467772 8.313755 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937798 4.995694 4.060038 45 H 3.463040 4.490921 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219785 47 H 4.007329 4.726415 5.637026 5.956953 5.402403 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040864 4.990965 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761016 8.544512 5.215982 5.207847 37 H 9.150427 8.404524 9.278447 5.631528 6.818155 38 H 11.044723 9.156197 10.910975 7.022292 8.942661 39 H 9.441128 7.424215 9.518217 5.019145 8.084075 40 H 7.126797 6.495364 7.597745 2.752133 5.630498 41 H 3.369654 5.280608 4.270433 3.172605 4.523830 42 H 3.390749 7.979071 4.876940 6.933497 6.066671 43 H 2.136507 7.995569 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644904 2.556492 45 H 4.109437 4.603040 3.785241 2.558524 3.022955 46 H 4.246895 7.426854 6.270562 2.645871 3.063030 47 H 4.426082 8.601692 6.839902 3.874084 2.512167 48 H 3.062230 7.887433 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804079 10.085920 7.324335 5.425830 42 H 11.096135 12.249478 13.922040 11.567602 9.485604 43 H 9.734721 11.177349 13.144217 11.543630 9.235731 44 H 6.030623 7.107225 9.061289 8.306279 6.113500 45 H 4.832588 5.528725 7.345064 6.678548 4.606691 46 H 5.807080 6.876327 8.453218 6.377309 4.041498 47 H 5.372214 6.965026 8.864998 7.545764 5.158420 48 H 6.703000 8.111940 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538618 0.000000 45 H 4.566525 7.201921 6.089778 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128210 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668828903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000029 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2423 1733. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000077 0.000000682 0.000000400 2 9 0.000000359 0.000001088 0.000000669 3 9 -0.000000418 0.000000322 -0.000000131 4 8 -0.000000093 -0.000000102 -0.000000104 5 7 0.000000598 -0.000000279 0.000000454 6 7 0.000000686 -0.000000512 0.000000160 7 7 0.000001265 -0.000000563 0.000000515 8 7 -0.000000093 0.000000034 -0.000000187 9 7 -0.000000415 -0.000002064 -0.000001152 10 6 0.000000954 -0.000000664 0.000000095 11 6 0.000000877 -0.000000180 0.000000481 12 6 0.000000543 0.000000244 0.000000334 13 6 -0.000000034 0.000000319 0.000000176 14 6 -0.000000185 0.000000600 0.000000152 15 6 -0.000000673 0.000000880 -0.000000009 16 6 -0.000000221 0.000000495 0.000000162 17 6 -0.000000113 0.000000304 0.000000079 18 6 -0.000000166 -0.000000005 -0.000000064 19 6 -0.000000420 -0.000001660 -0.000001024 20 6 -0.000000174 -0.000000486 -0.000000390 21 6 -0.000000051 -0.000000652 -0.000000252 22 6 -0.000000088 -0.000001079 -0.000000520 23 6 -0.000000245 -0.000001343 -0.000000730 24 6 -0.000000435 -0.000001134 -0.000000694 25 6 -0.000000408 -0.000000706 -0.000000588 26 6 -0.000000044 0.000000535 0.000000208 27 6 -0.000000206 0.000000318 0.000000040 28 6 -0.000000317 0.000000578 0.000000040 29 6 -0.000000093 0.000000887 0.000000336 30 6 0.000000081 0.000001080 0.000000585 31 6 0.000000074 0.000000928 0.000000443 32 1 0.000000998 -0.000001152 0.000000102 33 1 0.000000884 0.000000231 0.000000583 34 1 -0.000000150 -0.000000148 -0.000000155 35 1 -0.000000025 0.000000949 0.000000392 36 1 -0.000000002 0.000000281 0.000000118 37 1 0.000000131 -0.000000484 -0.000000116 38 1 0.000000010 -0.000001178 -0.000000509 39 1 -0.000000619 -0.000001320 -0.000000963 40 1 -0.000000497 -0.000000602 -0.000000573 41 1 -0.000000339 0.000000040 -0.000000161 42 1 -0.000000158 0.000001043 0.000000367 43 1 0.000000203 0.000001390 0.000000726 44 1 0.000000651 0.000000477 0.000000620 45 1 0.000000534 0.000000045 0.000000319 46 1 -0.000000778 0.000000535 -0.000000228 47 1 -0.000000779 0.000001042 -0.000000017 48 1 -0.000000685 0.000000986 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000036 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= -1.00D-11 DEPred=-1.92D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00307 0.00401 0.00503 Eigenvalues --- 0.00796 0.00943 0.01200 0.01419 0.01625 Eigenvalues --- 0.01797 0.01919 0.02041 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02166 0.02176 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02397 Eigenvalues --- 0.02486 0.02503 0.03112 0.04627 0.04634 Eigenvalues --- 0.04886 0.05099 0.05440 0.05539 0.05580 Eigenvalues --- 0.05761 0.05993 0.06586 0.06725 0.07100 Eigenvalues --- 0.07411 0.08535 0.08564 0.09848 0.12600 Eigenvalues --- 0.14971 0.15547 0.15810 0.15854 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16109 0.16168 0.16870 0.18399 Eigenvalues --- 0.18882 0.19304 0.20685 0.22006 0.22094 Eigenvalues --- 0.22335 0.22939 0.23041 0.23361 0.23852 Eigenvalues --- 0.24005 0.24605 0.24738 0.24847 0.24967 Eigenvalues --- 0.25073 0.25129 0.25810 0.26066 0.26699 Eigenvalues --- 0.27408 0.29258 0.29436 0.29525 0.31119 Eigenvalues --- 0.32438 0.33476 0.34424 0.34479 0.34523 Eigenvalues --- 0.34586 0.34691 0.34816 0.35297 0.35341 Eigenvalues --- 0.35414 0.35448 0.35471 0.35492 0.35593 Eigenvalues --- 0.35694 0.35968 0.36001 0.36367 0.36804 Eigenvalues --- 0.39740 0.40290 0.40911 0.41792 0.42335 Eigenvalues --- 0.42867 0.44135 0.45363 0.45715 0.46555 Eigenvalues --- 0.46706 0.46819 0.47467 0.47552 0.47874 Eigenvalues --- 0.47997 0.48373 0.49151 0.50797 0.51492 Eigenvalues --- 0.52253 0.53713 0.54167 0.56073 0.59234 Eigenvalues --- 0.63369 0.67540 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.26380540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90069379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.599841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083784 8.428271 4.480475 5 7 0 1.110921 11.214483 5.090746 6 7 0 2.125430 10.941168 5.939231 7 7 0 2.681441 12.650953 4.565652 8 7 0 -0.489314 7.380108 6.492300 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039736 11.827365 5.584471 11 6 0 1.459942 12.231504 4.281589 12 6 0 -0.109708 10.439037 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352520 8.344488 4.379651 15 6 0 -1.369706 7.119357 3.455903 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183646 7.277657 8.054277 18 6 0 -0.864022 7.030416 7.772158 19 6 0 2.981167 4.681888 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362928 10.063666 22 6 0 0.820032 5.787084 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265933 5.345735 9.012311 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071779 9.645977 2.730696 27 6 0 1.188309 9.284858 1.974575 28 6 0 1.302953 9.709534 0.659561 29 6 0 0.339073 10.493221 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997226 11.884336 6.085038 33 1 0 0.802091 12.631978 3.522950 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733841 7.070009 8.960848 37 1 0 -1.020670 6.776316 10.485661 38 1 0 0.630848 5.739810 11.979832 39 1 0 3.190900 4.948727 8.607879 40 1 0 1.514021 5.969851 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462181 10.806222 -0.986533 43 1 0 -1.566011 11.471825 0.357066 44 1 0 -0.941686 11.087887 4.836110 45 1 0 -0.251799 10.115170 6.146513 46 1 0 -0.489979 6.497028 3.635541 47 1 0 -2.265062 6.519400 3.637535 48 1 0 -1.371443 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446985 3.884319 5.610107 2.852393 0.000000 6 N 5.938579 5.186283 6.195723 3.086689 1.350502 7 N 7.633003 5.326332 5.677803 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699509 13.141581 9.011316 10.179039 10 C 7.218845 5.844814 6.183282 4.074113 2.083198 11 C 6.596152 4.018795 5.280784 3.826962 1.345691 12 C 4.088701 3.015402 5.833692 2.422628 1.446306 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582982 12.242190 7.976690 9.179312 20 C 3.982868 7.642692 9.472002 4.748936 6.060295 21 C 4.699279 8.734450 10.829096 6.071585 7.054046 22 C 6.073834 9.959772 11.624507 6.958524 7.964818 23 C 6.764682 10.225741 11.204226 6.763325 8.012097 24 C 6.297186 9.316371 9.898739 5.606874 7.152267 25 C 4.981853 7.997030 8.962355 4.469000 6.128706 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424965 3.624380 2.348506 2.650321 3.666055 28 C 7.595394 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715116 31 C 5.611390 1.354436 4.068841 3.688089 3.682703 32 H 8.006537 6.919791 6.823533 4.796578 3.125392 33 H 6.777112 3.412561 5.102248 4.320574 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746255 11.360602 6.574187 7.303842 38 H 6.770122 10.822114 12.673300 7.979556 8.812606 39 H 7.122450 9.755123 9.735624 5.795052 7.480390 40 H 4.926397 7.377025 7.952512 3.622039 5.632716 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877504 4.504722 2.597775 5.994099 6.125427 43 H 7.374141 2.555514 4.510065 5.769501 5.444256 44 H 4.150816 2.316419 6.159254 3.361929 2.072212 45 H 3.497263 3.846014 6.772769 2.721230 2.044538 46 H 4.208526 4.651718 5.471330 2.630654 5.189883 47 H 3.463544 4.388916 6.572894 3.945771 5.962625 48 H 4.611342 3.467548 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194380 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356711 2.087242 12 C 2.434906 3.603320 3.376461 10.049189 3.473856 13 C 3.298020 4.422617 2.970499 10.011734 4.295824 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743617 6.945637 3.172190 10.364941 6.792593 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038449 8.044369 2.306736 7.760535 7.354148 18 C 5.252659 7.378511 1.378669 6.862472 6.560185 19 C 8.261062 10.413450 6.486665 1.163211 9.126784 20 C 5.643295 7.882909 2.462904 5.393125 6.869455 21 C 6.555223 8.806972 3.732661 4.832392 7.736130 22 C 7.280499 9.532295 4.877858 3.510302 8.354870 23 C 7.206974 9.422738 5.089866 2.592215 8.190842 24 C 6.385330 8.562221 4.252119 3.510843 7.372950 25 C 5.552223 7.754770 2.871217 4.833503 6.672255 26 C 4.023643 4.382611 4.427036 11.345403 4.659534 27 C 4.397733 4.502634 5.181923 11.509090 4.787846 28 C 5.483458 5.080326 6.531408 12.822022 5.635279 29 C 6.176067 5.530510 7.208081 13.915275 6.306248 30 C 5.916410 5.428756 6.690540 13.790252 6.208805 31 C 4.909164 4.873860 5.366007 12.571995 5.434688 32 H 2.101058 2.151168 6.370477 9.683259 1.081943 33 H 3.232411 2.149312 6.169838 12.299594 3.147114 34 H 3.262025 5.057116 1.907288 8.163256 4.409800 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908586 8.932523 3.350790 7.717421 8.207713 37 H 6.921991 9.124883 4.073553 5.635897 8.125371 38 H 8.110288 10.341127 5.835953 3.493201 9.152143 39 H 6.645770 8.713405 4.891959 3.494518 7.515285 40 H 5.142740 7.242259 2.525484 5.647382 6.241114 41 H 4.189139 4.576778 4.923734 10.699352 4.595939 42 H 7.123961 6.257387 8.281095 14.916246 7.131943 43 H 6.713338 6.094538 7.452685 14.704769 6.976036 44 H 3.262761 3.955171 4.085980 10.978901 4.118082 45 H 2.525164 4.187268 2.767046 9.223698 3.752559 46 H 5.647808 6.985256 2.990134 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546409 7.752802 48 H 6.086725 6.954826 4.179228 11.326936 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789571 4.817726 3.915582 4.672538 18 C 6.681033 4.387800 4.270130 3.670766 4.346687 19 C 10.394235 8.972030 8.928025 8.919940 9.263371 20 C 7.400216 5.369017 5.282799 4.933538 5.478285 21 C 8.386842 6.411907 6.528337 6.146303 6.769057 22 C 9.268972 7.492020 7.594922 7.344602 7.885187 23 C 9.275347 7.683395 7.629002 7.543365 7.934266 24 C 8.393043 6.839678 6.597894 6.599035 6.872938 25 C 7.414560 5.641183 5.342681 5.237062 5.562507 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400192 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643385 33 H 1.081055 2.858711 3.601431 4.874306 5.925384 34 H 4.414065 2.665862 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154239 36 H 8.131686 5.747490 5.877019 4.951739 5.671660 37 H 8.625719 6.564960 6.820695 6.312896 7.046773 38 H 10.104080 8.352783 8.556479 8.275316 8.863562 39 H 8.645915 7.296834 6.939020 7.074728 7.214820 40 H 6.869144 5.155121 4.627039 4.613640 4.791251 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701134 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491722 7.770022 32 H 6.777425 7.956291 7.073800 8.928097 7.173413 33 H 5.731558 7.623405 7.225594 11.307020 8.092836 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784471 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379930 5.139739 5.008941 9.885372 6.130801 45 H 2.556608 3.927222 3.540233 8.132843 4.485812 46 H 2.766990 4.796156 4.187602 8.573792 5.083956 47 H 2.690425 4.482097 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031162 7.922442 6.712284 27 C 8.698170 9.605366 9.359122 8.136811 7.052803 28 C 10.081419 10.988587 10.717536 9.473041 8.413664 29 C 10.846767 11.853614 11.708623 10.518434 9.377623 30 C 10.332337 11.439339 11.457361 10.361725 9.131680 31 C 8.978984 10.109988 10.189820 9.146864 7.884983 32 H 7.949178 8.401128 8.133639 7.370184 6.859654 33 H 9.105762 10.072920 10.137735 9.239332 8.180750 34 H 5.103196 5.998818 5.846317 4.729863 3.535680 35 H 6.804422 8.074366 8.403194 7.546274 6.171285 36 H 2.932186 4.252796 5.275711 5.288999 4.291962 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388797 6.406115 42 H 11.923833 12.919576 12.745510 11.534614 10.415798 43 H 11.065135 12.224334 12.325103 11.275018 10.012256 44 H 7.095304 8.254036 8.567339 7.791135 6.554766 45 H 5.426173 6.526810 6.825731 6.107314 4.917471 46 H 6.440708 7.428296 7.307535 6.150624 4.920053 47 H 6.779489 7.936277 8.091795 7.127105 5.814750 48 H 7.831960 8.934996 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627699 5.616334 6.436200 7.197896 7.207492 33 H 3.174464 3.708077 4.121957 4.109838 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340736 9.143902 10.514525 11.166450 10.527530 38 H 10.055706 10.629360 12.014948 12.850710 12.390325 39 H 8.144591 8.173930 9.455443 10.593013 10.578306 40 H 5.893387 6.117249 7.455108 8.467748 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324184 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637022 5.956950 5.402400 48 H 2.666401 3.192198 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990948 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860976 8.761010 8.544534 5.215983 5.207847 37 H 9.150450 8.404560 9.278501 5.631547 6.818164 38 H 11.044739 9.156217 10.911011 7.022304 8.942666 39 H 9.441107 7.424120 9.518154 5.019124 8.084069 40 H 7.126774 6.495274 7.597680 2.752099 5.630491 41 H 3.369654 5.280623 4.270401 3.172604 4.523829 42 H 3.390749 7.979097 4.876921 6.933497 6.066672 43 H 2.136507 7.995589 4.120277 6.556898 4.579150 44 H 2.813146 5.156259 2.673830 3.644905 2.556496 45 H 4.109434 4.603036 3.785246 2.558527 3.022950 46 H 4.246891 7.426852 6.270545 2.645874 3.063030 47 H 4.426081 8.601690 6.839895 3.874086 2.512167 48 H 3.062227 7.887439 5.749498 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804097 10.085933 7.324309 5.425800 42 H 11.096136 12.249499 13.922054 11.567579 9.485581 43 H 9.734725 11.177371 13.144233 11.543610 9.235710 44 H 6.030641 7.107272 9.061323 8.306251 6.113467 45 H 4.832600 5.528772 7.345097 6.678520 4.606653 46 H 5.807075 6.876320 8.453213 6.377324 4.041517 47 H 5.372205 6.965009 8.864986 7.545784 5.158446 48 H 6.702995 8.111936 9.924032 8.087222 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494511 6.390566 6.054324 4.766696 4.410517 47 H 4.896102 6.869986 5.981359 4.904996 4.824703 48 H 3.557332 5.128206 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671075835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000020 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1449 184. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2257 201. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000068 0.000000744 0.000000299 2 9 0.000000305 0.000001102 0.000000657 3 9 -0.000000453 0.000000349 -0.000000130 4 8 -0.000000161 -0.000000010 -0.000000213 5 7 0.000000835 -0.000000008 0.000000274 6 7 0.000000793 -0.000000656 0.000000241 7 7 0.000000888 -0.000000457 0.000000228 8 7 -0.000000297 0.000000095 -0.000000035 9 7 -0.000000429 -0.000002053 -0.000001164 10 6 0.000000890 -0.000000936 0.000000331 11 6 0.000000854 -0.000000101 0.000000514 12 6 0.000000530 0.000000097 0.000000366 13 6 0.000000100 0.000000421 0.000000147 14 6 -0.000000190 0.000000609 0.000000199 15 6 -0.000000634 0.000000790 -0.000000019 16 6 -0.000000059 0.000000416 0.000000103 17 6 0.000000040 0.000000307 0.000000059 18 6 -0.000000094 -0.000000126 -0.000000059 19 6 -0.000000289 -0.000001764 -0.000000905 20 6 -0.000000203 -0.000000453 -0.000000311 21 6 -0.000000026 -0.000000638 -0.000000375 22 6 -0.000000076 -0.000001030 -0.000000532 23 6 -0.000000384 -0.000001260 -0.000000765 24 6 -0.000000503 -0.000001131 -0.000000845 25 6 -0.000000385 -0.000000754 -0.000000517 26 6 0.000000020 0.000000513 0.000000228 27 6 -0.000000212 0.000000348 0.000000012 28 6 -0.000000269 0.000000505 0.000000133 29 6 -0.000000107 0.000000917 0.000000305 30 6 0.000000076 0.000001102 0.000000514 31 6 0.000000112 0.000000924 0.000000486 32 1 0.000001072 -0.000001124 0.000000120 33 1 0.000000963 0.000000177 0.000000679 34 1 -0.000000212 -0.000000155 -0.000000069 35 1 -0.000000038 0.000000955 0.000000392 36 1 0.000000039 0.000000271 0.000000165 37 1 0.000000127 -0.000000439 -0.000000120 38 1 0.000000034 -0.000001170 -0.000000498 39 1 -0.000000621 -0.000001349 -0.000000941 40 1 -0.000000529 -0.000000625 -0.000000570 41 1 -0.000000346 0.000000062 -0.000000185 42 1 -0.000000155 0.000001040 0.000000366 43 1 0.000000192 0.000001392 0.000000728 44 1 0.000000647 0.000000455 0.000000565 45 1 0.000000530 0.000000074 0.000000361 46 1 -0.000000811 0.000000548 -0.000000243 47 1 -0.000000803 0.000001029 -0.000000016 48 1 -0.000000692 0.000000996 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000035 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= 1.82D-11 DEPred=-9.60D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00400 0.00483 Eigenvalues --- 0.00801 0.00946 0.01214 0.01414 0.01626 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02186 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02238 0.02253 0.02266 0.02301 0.02398 Eigenvalues --- 0.02486 0.02503 0.03116 0.04627 0.04639 Eigenvalues --- 0.04907 0.05103 0.05434 0.05540 0.05582 Eigenvalues --- 0.05742 0.06005 0.06597 0.06725 0.07096 Eigenvalues --- 0.07411 0.08539 0.08560 0.09856 0.12602 Eigenvalues --- 0.14976 0.15551 0.15819 0.15862 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16111 0.16167 0.16861 0.18449 Eigenvalues --- 0.18917 0.19296 0.20733 0.22011 0.22130 Eigenvalues --- 0.22362 0.22943 0.23062 0.23352 0.23845 Eigenvalues --- 0.24003 0.24605 0.24743 0.24850 0.24966 Eigenvalues --- 0.25073 0.25126 0.25807 0.26066 0.26706 Eigenvalues --- 0.27417 0.29246 0.29433 0.29521 0.31113 Eigenvalues --- 0.32438 0.33470 0.34438 0.34483 0.34524 Eigenvalues --- 0.34595 0.34690 0.34817 0.35302 0.35344 Eigenvalues --- 0.35414 0.35447 0.35472 0.35492 0.35597 Eigenvalues --- 0.35695 0.35965 0.35988 0.36364 0.36813 Eigenvalues --- 0.39743 0.40314 0.40947 0.41796 0.42337 Eigenvalues --- 0.42882 0.44160 0.45365 0.45739 0.46549 Eigenvalues --- 0.46740 0.46821 0.47482 0.47554 0.47888 Eigenvalues --- 0.48001 0.48350 0.49156 0.50786 0.51526 Eigenvalues --- 0.52284 0.53718 0.54166 0.56061 0.59254 Eigenvalues --- 0.63359 0.67567 1.25959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.99643972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88855215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000021 0.000004 NO Predicted change in Energy=-7.942673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110914 11.214486 5.090746 6 7 0 2.125434 10.941170 5.939218 7 7 0 2.681417 12.650976 4.565655 8 7 0 -0.489313 7.380101 6.492297 9 7 0 3.766262 4.199823 11.972366 10 6 0 3.039728 11.827379 5.584460 11 6 0 1.459918 12.231521 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981160 4.681877 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110557 6.362959 10.063670 22 6 0 0.820045 5.787113 10.912868 23 6 0 2.016337 5.273737 10.389948 24 6 0 2.265914 5.345695 9.012307 25 6 0 1.325495 5.920949 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884352 6.085019 33 1 0 0.802057 12.631999 3.522971 34 1 0 0.898581 7.980669 5.330049 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733836 7.070018 8.960850 37 1 0 -1.020640 6.776376 10.485666 38 1 0 0.630873 5.739864 11.979839 39 1 0 3.190869 4.948659 8.607872 40 1 0 1.513993 5.969789 7.105393 41 1 0 1.960973 8.672120 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357067 44 1 0 -0.941692 11.087878 4.836114 45 1 0 -0.251796 10.115163 6.146515 46 1 0 -0.489970 6.497023 3.635541 47 1 0 -2.265053 6.519392 3.637531 48 1 0 -1.371433 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884314 5.610104 2.852398 0.000000 6 N 5.938579 5.186278 6.195703 3.086686 1.350502 7 N 7.632994 5.326321 5.677806 4.515632 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141586 9.011318 10.179051 10 C 7.218843 5.844805 6.183266 4.074118 2.083198 11 C 6.596139 4.018787 5.280797 3.826977 1.345691 12 C 4.088691 3.015403 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268573 17 C 1.714640 6.346354 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734438 10.829089 6.071574 7.054026 22 C 6.073834 9.959762 11.624501 6.958516 7.964804 23 C 6.764681 10.225741 11.204229 6.763326 8.012106 24 C 6.297185 9.316381 9.898752 5.606887 7.152299 25 C 4.981851 7.997040 8.962368 4.469015 6.128738 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650321 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931757 2.343705 3.610220 4.799928 4.715110 31 C 5.611386 1.354436 4.068841 3.688089 3.682698 32 H 8.006538 6.919783 6.823510 4.796579 3.125392 33 H 6.777092 3.412551 5.102279 4.320594 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851017 37 H 4.423467 8.746233 11.360586 6.574168 7.303801 38 H 6.770123 10.822099 12.673289 7.979543 8.812578 39 H 7.122448 9.755140 9.735646 5.795074 7.480440 40 H 4.926394 7.377044 7.952536 3.622070 5.632772 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444250 44 H 4.150799 2.316420 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772767 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467551 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445743 0.000000 9 N 9.194398 11.289742 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975611 0.000000 11 C 2.203547 1.322380 5.676528 11.356730 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970500 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172188 10.364937 6.792593 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038451 8.044364 2.306736 7.760533 7.354149 18 C 5.252666 7.378515 1.378669 6.862472 6.560193 19 C 8.261079 10.413475 6.486665 1.163211 9.126810 20 C 5.643305 7.882919 2.462904 5.393125 6.869469 21 C 6.555209 8.806954 3.732658 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354863 23 C 7.206989 9.422759 5.089865 2.592215 8.190865 24 C 6.385370 8.562272 4.252121 3.510843 7.373001 25 C 5.552264 7.754818 2.871220 4.833503 6.672304 26 C 4.023632 4.382611 4.427037 11.345406 4.659526 27 C 4.397717 4.502638 5.181924 11.509093 4.787836 28 C 5.483440 5.080327 6.531409 12.822026 5.635264 29 C 6.176051 5.530505 7.208082 13.915279 6.306232 30 C 5.916397 5.428747 6.690540 13.790254 6.208791 31 C 4.909154 4.873853 5.366007 12.571997 5.434677 32 H 2.101058 2.151169 6.370491 9.683295 1.081943 33 H 3.232411 2.149312 6.169843 12.299609 3.147114 34 H 3.262027 5.057130 1.907289 8.163258 4.409809 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908588 8.932514 3.350790 7.717418 8.207712 37 H 6.921956 9.124839 4.073548 5.635898 8.125333 38 H 8.110265 10.341099 5.835950 3.493201 9.152119 39 H 6.645830 8.713481 4.891963 3.494518 7.515361 40 H 5.142805 7.242334 2.525490 5.647382 6.241191 41 H 4.189122 4.576787 4.923737 10.699356 4.595931 42 H 7.123944 6.257381 8.281096 14.916249 7.131926 43 H 6.713326 6.094525 7.452685 14.704771 6.976021 44 H 3.262763 3.955167 4.085975 10.978899 4.118081 45 H 2.525169 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985266 2.990131 9.638221 6.683543 47 H 6.642760 7.932547 3.470413 10.546405 7.752804 48 H 6.086719 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394252 8.972031 8.928026 8.919939 9.263367 20 C 7.400220 5.369013 5.282798 4.933538 5.478285 21 C 8.386821 6.411885 6.528325 6.146299 6.769060 22 C 9.268958 7.492003 7.594913 7.344598 7.885189 23 C 9.275360 7.683394 7.629003 7.543365 7.934263 24 C 8.393083 6.839694 6.597906 6.599037 6.872931 25 C 7.414598 5.641201 5.342693 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414079 2.665861 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671665 37 H 8.625673 6.564921 6.820674 6.312888 7.046778 38 H 10.104051 8.352756 8.556464 8.275311 8.863566 39 H 8.645977 7.296863 6.939040 7.074733 7.214810 40 H 6.869209 5.155157 4.627065 4.613646 4.791238 41 H 4.047185 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081059 4.701134 5.099706 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777432 7.956297 7.073812 8.928130 7.173431 33 H 5.731556 7.623389 7.225589 11.307033 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139723 5.008931 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796161 4.187602 8.573788 5.083954 47 H 2.690426 4.482104 4.395359 9.435847 5.582045 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077370 9.031163 7.922453 6.712296 27 C 8.698161 9.605359 9.359124 8.136824 7.052817 28 C 10.081410 10.988580 10.717539 9.473054 8.413677 29 C 10.846758 11.853606 11.708625 10.518446 9.377635 30 C 10.332327 11.439331 11.457362 10.361736 9.131690 31 C 8.978973 10.109979 10.189821 9.146874 7.884993 32 H 7.949170 8.401126 8.133668 7.370243 6.859709 33 H 9.105738 10.072903 10.137745 9.239368 8.180784 34 H 5.103187 5.998811 5.846319 4.729875 3.535694 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388811 6.406130 42 H 11.923824 12.919568 12.745512 11.534625 10.415810 43 H 11.065124 12.224325 12.325103 11.275028 10.012266 44 H 7.095278 8.254015 8.567335 7.791148 6.554779 45 H 5.426148 6.526790 6.825727 6.107327 4.917487 46 H 6.440711 7.428297 7.307531 6.150615 4.920043 47 H 6.779497 7.936284 8.091791 7.127092 5.814737 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627689 5.616318 6.436179 7.197875 7.207474 33 H 3.174480 3.708103 4.121984 4.109857 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340716 9.143884 10.514507 11.166431 10.527510 38 H 10.055692 10.629347 12.014935 12.850696 12.390311 39 H 8.144611 8.173952 9.455464 10.593033 10.578325 40 H 5.893411 6.117275 7.455132 8.467770 8.313753 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731945 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040863 4.990963 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761015 8.544513 5.215982 5.207847 37 H 9.150429 8.404527 9.278452 5.631530 6.818156 38 H 11.044725 9.156197 10.910978 7.022293 8.942661 39 H 9.441126 7.424206 9.518212 5.019143 8.084074 40 H 7.126795 6.495355 7.597739 2.752130 5.630497 41 H 3.369654 5.280609 4.270430 3.172605 4.523829 42 H 3.390749 7.979073 4.876939 6.933497 6.066672 43 H 2.136507 7.995571 4.120278 6.556898 4.579149 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022954 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062230 7.887434 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804080 10.085921 7.324333 5.425827 42 H 11.096135 12.249480 13.922041 11.567600 9.485602 43 H 9.734721 11.177351 13.144218 11.543628 9.235729 44 H 6.030624 7.107230 9.061292 8.306276 6.113497 45 H 4.832589 5.528730 7.345067 6.678546 4.606688 46 H 5.807080 6.876326 8.453218 6.377310 4.041499 47 H 5.372214 6.965025 8.864997 7.545765 5.158422 48 H 6.703000 8.111939 9.924034 8.087214 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566525 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390570 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669321993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2950 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2950 2787. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000028 0.000000696 0.000000371 2 9 0.000000347 0.000001096 0.000000670 3 9 -0.000000427 0.000000325 -0.000000128 4 8 -0.000000122 -0.000000086 -0.000000095 5 7 0.000000648 -0.000000275 0.000000462 6 7 0.000000660 -0.000000482 0.000000105 7 7 0.000001249 -0.000000501 0.000000453 8 7 -0.000000164 0.000000042 -0.000000127 9 7 -0.000000469 -0.000002028 -0.000001200 10 6 0.000000945 -0.000000746 0.000000179 11 6 0.000000866 -0.000000216 0.000000508 12 6 0.000000551 0.000000237 0.000000358 13 6 -0.000000008 0.000000330 0.000000174 14 6 -0.000000189 0.000000630 0.000000149 15 6 -0.000000657 0.000000858 -0.000000017 16 6 -0.000000140 0.000000470 0.000000166 17 6 -0.000000067 0.000000278 0.000000113 18 6 -0.000000137 -0.000000002 -0.000000129 19 6 -0.000000149 -0.000001835 -0.000000779 20 6 -0.000000187 -0.000000490 -0.000000353 21 6 -0.000000057 -0.000000641 -0.000000319 22 6 -0.000000242 -0.000001007 -0.000000470 23 6 -0.000000346 -0.000001278 -0.000000810 24 6 -0.000000420 -0.000001118 -0.000000883 25 6 -0.000000457 -0.000000686 -0.000000586 26 6 -0.000000042 0.000000529 0.000000213 27 6 -0.000000216 0.000000326 0.000000039 28 6 -0.000000296 0.000000559 0.000000051 29 6 -0.000000105 0.000000895 0.000000330 30 6 0.000000075 0.000001086 0.000000572 31 6 0.000000095 0.000000918 0.000000451 32 1 0.000001006 -0.000001137 0.000000095 33 1 0.000000895 0.000000225 0.000000580 34 1 -0.000000151 -0.000000145 -0.000000165 35 1 -0.000000031 0.000000946 0.000000392 36 1 0.000000006 0.000000282 0.000000116 37 1 0.000000137 -0.000000494 -0.000000119 38 1 0.000000023 -0.000001200 -0.000000480 39 1 -0.000000583 -0.000001326 -0.000000947 40 1 -0.000000494 -0.000000595 -0.000000558 41 1 -0.000000334 0.000000041 -0.000000168 42 1 -0.000000157 0.000001042 0.000000366 43 1 0.000000204 0.000001390 0.000000727 44 1 0.000000644 0.000000476 0.000000609 45 1 0.000000530 0.000000047 0.000000315 46 1 -0.000000788 0.000000537 -0.000000230 47 1 -0.000000787 0.000001040 -0.000000014 48 1 -0.000000687 0.000000988 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000042 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= 1.77D-11 DEPred=-7.94D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00514 Eigenvalues --- 0.00795 0.00941 0.01193 0.01422 0.01625 Eigenvalues --- 0.01797 0.01919 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02166 0.02176 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02396 Eigenvalues --- 0.02486 0.02503 0.03111 0.04628 0.04635 Eigenvalues --- 0.04878 0.05101 0.05442 0.05540 0.05580 Eigenvalues --- 0.05770 0.05988 0.06578 0.06725 0.07105 Eigenvalues --- 0.07412 0.08536 0.08565 0.09845 0.12606 Eigenvalues --- 0.14990 0.15545 0.15814 0.15859 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16019 0.16110 0.16172 0.16871 0.18381 Eigenvalues --- 0.18888 0.19302 0.20703 0.22001 0.22079 Eigenvalues --- 0.22314 0.22941 0.23037 0.23364 0.23852 Eigenvalues --- 0.24001 0.24596 0.24740 0.24847 0.24966 Eigenvalues --- 0.25073 0.25129 0.25811 0.26069 0.26697 Eigenvalues --- 0.27410 0.29267 0.29434 0.29525 0.31120 Eigenvalues --- 0.32437 0.33476 0.34421 0.34477 0.34521 Eigenvalues --- 0.34580 0.34691 0.34816 0.35301 0.35342 Eigenvalues --- 0.35415 0.35447 0.35472 0.35492 0.35596 Eigenvalues --- 0.35695 0.35967 0.36002 0.36359 0.36819 Eigenvalues --- 0.39736 0.40307 0.41007 0.41808 0.42330 Eigenvalues --- 0.42868 0.44128 0.45366 0.45629 0.46538 Eigenvalues --- 0.46715 0.46819 0.47484 0.47553 0.47881 Eigenvalues --- 0.47998 0.48358 0.49134 0.50786 0.51471 Eigenvalues --- 0.52234 0.53707 0.54159 0.56072 0.59239 Eigenvalues --- 0.63402 0.67538 1.25966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.63655058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90064770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11218 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00002 -0.00002 -1.55478 D15 2.58225 -0.00000 0.00000 -0.00002 -0.00002 2.58223 D16 0.54377 -0.00000 0.00000 -0.00002 -0.00002 0.54375 D17 1.55441 -0.00000 0.00000 -0.00002 -0.00002 1.55439 D18 -0.59176 -0.00000 0.00000 -0.00002 -0.00002 -0.59178 D19 -2.63024 -0.00000 0.00000 -0.00002 -0.00002 -2.63026 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.598564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699205 2 9 0 -1.993400 10.817140 2.790043 3 9 0 2.391247 9.345352 -0.041549 4 8 0 1.083783 8.428272 4.480475 5 7 0 1.110924 11.214482 5.090746 6 7 0 2.125429 10.941169 5.939236 7 7 0 2.681450 12.650944 4.565650 8 7 0 -0.489314 7.380111 6.492301 9 7 0 3.766272 4.199839 11.972366 10 6 0 3.039739 11.827361 5.584475 11 6 0 1.459951 12.231498 4.281585 12 6 0 -0.109707 10.439039 5.114131 13 6 0 -0.053206 9.196324 4.182530 14 6 0 -1.352521 8.344491 4.379652 15 6 0 -1.369709 7.119360 3.455904 16 6 0 -1.475291 7.895663 5.810220 17 6 0 -2.183646 7.277655 8.054277 18 6 0 -0.864022 7.030416 7.772159 19 6 0 2.981168 4.681890 11.262227 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110579 6.362914 10.063664 22 6 0 0.820025 5.787071 10.912862 23 6 0 2.016342 5.273746 10.389948 24 6 0 2.265940 5.345751 9.012313 25 6 0 1.325518 5.921001 8.171962 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284856 1.974574 28 6 0 1.302949 9.709531 0.659559 29 6 0 0.339070 10.493218 0.044140 30 6 0 -0.779468 10.860587 0.785689 31 6 0 -0.891989 10.436123 2.099959 32 1 0 3.997227 11.884332 6.085045 33 1 0 0.802105 12.631970 3.522941 34 1 0 0.898577 7.980674 5.330049 35 1 0 -2.210885 8.979400 4.143960 36 1 0 -2.733843 7.070006 8.960847 37 1 0 -1.020682 6.776290 10.485658 38 1 0 0.630836 5.739785 11.979829 39 1 0 3.190914 4.948755 8.607883 40 1 0 1.514034 5.969877 7.105405 41 1 0 1.960963 8.672111 2.421670 42 1 0 0.462178 10.806218 -0.986535 43 1 0 -1.566013 11.471825 0.357066 44 1 0 -0.941684 11.087891 4.836108 45 1 0 -0.251799 10.115173 6.146512 46 1 0 -0.489983 6.497030 3.635542 47 1 0 -2.265065 6.519403 3.637538 48 1 0 -1.371447 7.427342 2.407505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246564 4.795749 0.000000 5 N 5.446989 3.884320 5.610109 2.852391 0.000000 6 N 5.938579 5.186285 6.195731 3.086691 1.350502 7 N 7.633007 5.326335 5.677803 4.515613 2.192191 8 N 2.556053 5.270878 7.406146 2.760565 4.384920 9 N 9.349232 12.699510 13.141582 9.011317 10.179037 10 C 7.218846 5.844817 6.183289 4.074112 2.083198 11 C 6.596158 4.018798 5.280780 3.826956 1.345691 12 C 4.088705 3.015401 5.833692 2.422628 1.446306 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879161 2.439828 3.848515 15 C 3.715540 3.808666 5.597500 2.963548 5.059276 16 C 1.737233 4.233784 7.162046 2.932703 4.268572 17 C 1.714640 6.346361 9.526144 4.977155 5.927505 18 C 2.543228 6.358950 8.775519 4.072238 5.347597 19 C 8.188874 11.582983 12.242191 7.976691 9.179311 20 C 3.982869 7.642693 9.472002 4.748936 6.060295 21 C 4.699278 8.734455 10.829100 6.071590 7.054056 22 C 6.073834 9.959776 11.624510 6.958528 7.964826 23 C 6.764683 10.225742 11.204225 6.763325 8.012095 24 C 6.297187 9.316368 9.898734 5.606870 7.152255 25 C 4.981854 7.997027 8.962350 4.468995 6.128694 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666057 28 C 7.595394 4.078195 1.344831 4.035971 4.683713 29 C 7.844043 3.617364 2.352949 4.949714 5.155988 30 C 6.931761 2.343705 3.610221 4.799928 4.715118 31 C 5.611391 1.354436 4.068841 3.688089 3.682704 32 H 8.006537 6.919794 6.823544 4.796577 3.125392 33 H 6.777119 3.412564 5.102236 4.320566 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231535 3.357354 4.114173 36 H 2.448624 7.257279 10.605984 6.040934 6.851029 37 H 4.423465 8.746264 11.360609 6.574195 7.303861 38 H 6.770121 10.822121 12.673306 7.979563 8.812619 39 H 7.122451 9.755117 9.735615 5.795044 7.480370 40 H 4.926398 7.377018 7.952502 3.622027 5.632693 41 H 6.561016 4.513738 2.589565 2.251129 3.782880 42 H 8.877505 4.504722 2.597775 5.994099 6.125430 43 H 7.374142 2.555514 4.510065 5.769501 5.444258 44 H 4.150823 2.316418 6.159254 3.361929 2.072213 45 H 3.497267 3.846012 6.772770 2.721230 2.044538 46 H 4.208524 4.651718 5.471327 2.630655 5.189882 47 H 3.463540 4.388917 6.572892 3.945771 5.962624 48 H 4.611340 3.467548 4.882058 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445729 0.000000 9 N 9.194376 11.289706 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975575 0.000000 11 C 2.203547 1.322380 5.676518 11.356707 2.087242 12 C 2.434906 3.603320 3.376462 10.049190 3.473855 13 C 3.298022 4.422615 2.970499 10.011735 4.295825 14 C 4.612069 5.903649 2.477588 10.051343 5.733579 15 C 5.743618 6.945636 3.172191 10.364943 6.792593 16 C 4.717725 6.437402 1.305059 8.894108 5.991218 17 C 6.038448 8.044372 2.306736 7.760535 7.354148 18 C 5.252657 7.378510 1.378669 6.862473 6.560182 19 C 8.261058 10.413443 6.486666 1.163211 9.126776 20 C 5.643292 7.882906 2.462904 5.393126 6.869451 21 C 6.555231 8.806981 3.732662 4.832392 7.736137 22 C 7.280506 9.532301 4.877859 3.510303 8.354876 23 C 7.206970 9.422732 5.089866 2.592215 8.190835 24 C 6.385315 8.562203 4.252118 3.510844 7.372931 25 C 5.552208 7.754752 2.871215 4.833503 6.672236 26 C 4.023648 4.382611 4.427036 11.345404 4.659538 27 C 4.397740 4.502633 5.181923 11.509091 4.787852 28 C 5.483466 5.080327 6.531407 12.822023 5.635286 29 C 6.176074 5.530513 7.208081 13.915276 6.306255 30 C 5.916415 5.428760 6.690540 13.790253 6.208811 31 C 4.909168 4.873862 5.366007 12.571996 5.434692 32 H 2.101058 2.151169 6.370472 9.683249 1.081943 33 H 3.232411 2.149312 6.169837 12.299590 3.147114 34 H 3.262024 5.057111 1.907288 8.163257 4.409797 35 H 5.086765 6.131314 3.322083 10.947810 6.144512 36 H 6.908586 8.932527 3.350790 7.717422 8.207714 37 H 6.922008 9.124903 4.073556 5.635897 8.125389 38 H 8.110300 10.341141 5.835955 3.493201 9.152155 39 H 6.645747 8.713376 4.891958 3.494519 7.515256 40 H 5.142713 7.242229 2.525482 5.647382 6.241084 41 H 4.189146 4.576775 4.923734 10.699353 4.595944 42 H 7.123968 6.257391 8.281095 14.916246 7.131951 43 H 6.713342 6.094543 7.452685 14.704770 6.976042 44 H 3.262760 3.955172 4.085982 10.978903 4.118082 45 H 2.525162 4.187268 2.767047 9.223701 3.752558 46 H 5.647810 6.985253 2.990135 9.638228 6.683540 47 H 6.642761 7.932541 3.470416 10.546411 7.752802 48 H 6.086727 6.954825 4.179229 11.326938 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798796 2.543851 1.566109 0.000000 15 C 5.901074 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214539 4.789575 4.817727 3.915581 4.672536 18 C 6.681034 4.387803 4.270131 3.670766 4.346687 19 C 10.394231 8.972032 8.928026 8.919941 9.263372 20 C 7.400215 5.369020 5.282799 4.933538 5.478285 21 C 8.386852 6.411917 6.528342 6.146305 6.769056 22 C 9.268980 7.492029 7.594927 7.344603 7.885186 23 C 9.275343 7.683397 7.629003 7.543366 7.934267 24 C 8.393029 6.839672 6.597891 6.599034 6.872941 25 C 7.414546 5.641176 5.342676 5.237061 5.562509 26 C 3.319217 2.518462 1.525002 2.538021 2.997933 27 C 3.752171 3.588008 2.534612 3.622774 3.664308 28 C 4.416338 4.729799 3.809706 4.770110 4.655280 29 C 4.715286 5.090103 4.354547 5.125931 5.093425 30 C 4.372148 4.400192 3.851721 4.424443 4.634136 31 C 3.676205 3.114034 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220245 6.637669 7.643385 33 H 1.081055 2.858712 3.601426 4.874304 5.925380 34 H 4.414060 2.665862 1.923668 2.470438 3.065845 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131692 5.747495 5.877020 4.951738 5.671658 37 H 8.625739 6.564976 6.820704 6.312898 7.046770 38 H 10.104095 8.352796 8.556486 8.275318 8.863560 39 H 8.645891 7.296823 6.939013 7.074727 7.214824 40 H 6.869118 5.155106 4.627029 4.613638 4.791256 41 H 4.047164 3.828715 2.726224 3.862668 3.817597 42 H 5.547978 6.138404 5.438438 6.176503 6.056731 43 H 5.013523 5.081058 4.701134 5.099706 5.346521 44 H 2.717201 1.091096 2.189654 2.811296 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091284 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515003 2.171271 1.092979 48 H 5.882933 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774380 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944584 3.764670 2.452422 2.425325 25 C 4.161928 3.764120 2.486912 3.718375 1.402648 26 C 3.865292 6.247912 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519608 7.365542 28 C 6.126829 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992566 8.553403 12.907272 9.546597 30 C 5.875445 8.224445 7.967943 12.730928 9.097448 31 C 4.534337 6.862814 6.616153 11.491723 7.770023 32 H 6.777422 7.956289 7.073796 8.928087 7.173407 33 H 5.731559 7.623412 7.225596 11.307017 8.092836 34 H 2.423436 4.173219 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802843 5.702965 36 H 3.491721 1.080603 2.216027 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784470 4.035279 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787468 8.671938 13.627274 9.876286 44 H 3.379933 5.139746 5.008945 9.885374 6.130805 45 H 2.556609 3.927227 3.540236 8.132846 4.485815 46 H 2.766989 4.796154 4.187601 8.573794 5.083956 47 H 2.690425 4.482094 4.395355 9.435852 5.582044 48 H 3.436361 5.706848 5.403198 10.241527 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077383 9.031162 7.922438 6.712279 27 C 8.698174 9.605370 9.359122 8.136807 7.052798 28 C 10.081424 10.988591 10.717536 9.473037 8.413659 29 C 10.846772 11.853618 11.708624 10.518430 9.377618 30 C 10.332342 11.439344 11.457362 10.361721 9.131676 31 C 8.978989 10.109993 10.189821 9.146860 7.884979 32 H 7.949184 8.401132 8.133630 7.370162 6.859633 33 H 9.105774 10.072929 10.137733 9.239319 8.180737 34 H 5.103201 5.998822 5.846318 4.729859 3.535675 35 H 6.804423 8.074368 8.403195 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662875 7.388793 6.406110 42 H 11.923838 12.919580 12.745510 11.534610 10.415794 43 H 11.065140 12.224339 12.325104 11.275015 10.012252 44 H 7.095315 8.254046 8.567342 7.791131 6.554761 45 H 5.426184 6.526820 6.825733 6.107308 4.917465 46 H 6.440706 7.428294 7.307536 6.150628 4.920056 47 H 6.779484 7.936274 8.091796 7.127109 5.814755 48 H 7.831959 8.934996 8.935015 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616341 6.436210 7.197906 7.207499 33 H 3.174458 3.708067 4.121947 4.109831 3.623770 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044013 5.002117 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340745 9.143910 10.514533 11.166458 10.527539 38 H 10.055712 10.629366 12.014954 12.850716 12.390332 39 H 8.144583 8.173922 9.455435 10.593005 10.578299 40 H 5.893377 6.117239 7.455099 8.467739 8.313724 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995690 4.060033 45 H 3.463040 4.490924 5.717380 6.142555 5.438060 46 H 3.324183 3.653415 4.731938 5.436452 5.219779 47 H 4.007326 4.726410 5.637020 5.956948 5.402400 48 H 2.666400 3.192197 3.926333 4.232134 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471681 0.000000 33 H 3.117142 4.163190 0.000000 34 H 4.434957 5.040852 4.990942 0.000000 35 H 2.835397 7.123700 4.775463 3.474625 0.000000 36 H 7.860978 8.761009 8.544542 5.215984 5.207847 37 H 9.150459 8.404576 9.278523 5.631555 6.818168 38 H 11.044747 9.156228 10.911027 7.022310 8.942668 39 H 9.441101 7.424087 9.518132 5.019117 8.084067 40 H 7.126766 6.495241 7.597656 2.752086 5.630488 41 H 3.369654 5.280630 4.270390 3.172604 4.523829 42 H 3.390749 7.979107 4.876914 6.933497 6.066672 43 H 2.136507 7.995596 4.120277 6.556897 4.579150 44 H 2.813145 5.156259 2.673833 3.644906 2.556497 45 H 4.109434 4.603034 3.785248 2.558528 3.022948 46 H 4.246891 7.426853 6.270539 2.645875 3.063030 47 H 4.426080 8.601690 6.839893 3.874086 2.512167 48 H 3.062226 7.887441 5.749493 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804104 10.085939 7.324301 5.425789 42 H 11.096136 12.249507 13.922061 11.567572 9.485572 43 H 9.734726 11.177380 13.144240 11.543603 9.235702 44 H 6.030648 7.107290 9.061336 8.306241 6.113455 45 H 4.832605 5.528790 7.345111 6.678510 4.606639 46 H 5.807072 6.876316 8.453211 6.377329 4.041524 47 H 5.372201 6.965001 8.864980 7.545792 5.158456 48 H 6.702993 8.111934 9.924030 8.087226 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566529 7.201921 6.089774 1.771802 0.000000 46 H 3.494509 6.390564 6.054323 4.766697 4.410517 47 H 4.896100 6.869984 5.981359 4.904997 4.824703 48 H 3.557331 5.128205 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670859506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000027 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1363 253. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000060 0.000000723 0.000000320 2 9 0.000000292 0.000001102 0.000000658 3 9 -0.000000458 0.000000357 -0.000000134 4 8 -0.000000116 -0.000000022 -0.000000314 5 7 0.000000710 -0.000000001 0.000000200 6 7 0.000000936 -0.000000685 0.000000357 7 7 0.000000844 -0.000000547 0.000000266 8 7 -0.000000319 0.000000119 -0.000000113 9 7 -0.000000433 -0.000002050 -0.000001170 10 6 0.000000880 -0.000000876 0.000000262 11 6 0.000000960 0.000000003 0.000000534 12 6 0.000000493 0.000000012 0.000000342 13 6 0.000000112 0.000000476 0.000000138 14 6 -0.000000203 0.000000573 0.000000220 15 6 -0.000000625 0.000000793 -0.000000001 16 6 -0.000000024 0.000000429 0.000000044 17 6 -0.000000005 0.000000343 0.000000024 18 6 -0.000000117 -0.000000166 0.000000072 19 6 -0.000000390 -0.000001702 -0.000000997 20 6 -0.000000183 -0.000000458 -0.000000284 21 6 -0.000000028 -0.000000639 -0.000000413 22 6 0.000000059 -0.000001087 -0.000000578 23 6 -0.000000390 -0.000001264 -0.000000724 24 6 -0.000000524 -0.000001138 -0.000000748 25 6 -0.000000369 -0.000000761 -0.000000489 26 6 0.000000030 0.000000507 0.000000243 27 6 -0.000000184 0.000000345 -0.000000021 28 6 -0.000000299 0.000000505 0.000000167 29 6 -0.000000085 0.000000916 0.000000303 30 6 0.000000099 0.000001097 0.000000483 31 6 0.000000081 0.000000943 0.000000493 32 1 0.000001035 -0.000001130 0.000000103 33 1 0.000000945 0.000000173 0.000000681 34 1 -0.000000235 -0.000000182 0.000000021 35 1 -0.000000036 0.000000971 0.000000390 36 1 0.000000063 0.000000265 0.000000166 37 1 0.000000127 -0.000000423 -0.000000115 38 1 0.000000039 -0.000001160 -0.000000507 39 1 -0.000000636 -0.000001353 -0.000000935 40 1 -0.000000537 -0.000000633 -0.000000592 41 1 -0.000000346 0.000000064 -0.000000182 42 1 -0.000000155 0.000001037 0.000000375 43 1 0.000000185 0.000001393 0.000000733 44 1 0.000000647 0.000000469 0.000000543 45 1 0.000000530 0.000000084 0.000000402 46 1 -0.000000811 0.000000552 -0.000000245 47 1 -0.000000806 0.000001027 -0.000000017 48 1 -0.000000693 0.000001004 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000050 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= -3.82D-11 DEPred=-1.60D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00303 0.00400 0.00482 Eigenvalues --- 0.00802 0.00946 0.01215 0.01416 0.01627 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02186 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02238 0.02254 0.02267 0.02301 0.02398 Eigenvalues --- 0.02486 0.02503 0.03117 0.04627 0.04641 Eigenvalues --- 0.04910 0.05105 0.05435 0.05540 0.05582 Eigenvalues --- 0.05738 0.06006 0.06600 0.06725 0.07102 Eigenvalues --- 0.07411 0.08541 0.08559 0.09859 0.12604 Eigenvalues --- 0.14983 0.15553 0.15827 0.15864 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16110 0.16170 0.16863 0.18449 Eigenvalues --- 0.18919 0.19293 0.20764 0.22011 0.22136 Eigenvalues --- 0.22354 0.22945 0.23058 0.23353 0.23847 Eigenvalues --- 0.23996 0.24599 0.24747 0.24850 0.24965 Eigenvalues --- 0.25073 0.25126 0.25807 0.26074 0.26690 Eigenvalues --- 0.27420 0.29254 0.29432 0.29522 0.31113 Eigenvalues --- 0.32457 0.33464 0.34438 0.34483 0.34524 Eigenvalues --- 0.34593 0.34690 0.34818 0.35305 0.35346 Eigenvalues --- 0.35415 0.35448 0.35472 0.35492 0.35601 Eigenvalues --- 0.35696 0.35966 0.35994 0.36368 0.36826 Eigenvalues --- 0.39743 0.40321 0.40982 0.41811 0.42338 Eigenvalues --- 0.42886 0.44172 0.45363 0.45755 0.46539 Eigenvalues --- 0.46731 0.46821 0.47484 0.47547 0.47896 Eigenvalues --- 0.48001 0.48341 0.49154 0.50791 0.51524 Eigenvalues --- 0.52297 0.53726 0.54161 0.56058 0.59248 Eigenvalues --- 0.63380 0.67579 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.47240677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88603186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.827698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391262 9.345371 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125434 10.941170 5.939217 7 7 0 2.681414 12.650979 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199821 11.972367 10 6 0 3.039728 11.827380 5.584459 11 6 0 1.459916 12.231523 4.281599 12 6 0 -0.109710 10.439031 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379648 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981160 4.681876 11.262227 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110555 6.362962 10.063670 22 6 0 0.820046 5.787115 10.912869 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265912 5.345691 9.012307 25 6 0 1.325493 5.920945 8.171954 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779462 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884353 6.085016 33 1 0 0.802054 12.632000 3.522973 34 1 0 0.898582 7.980668 5.330048 35 1 0 -2.210881 8.979387 4.143953 36 1 0 -2.733836 7.070018 8.960850 37 1 0 -1.020638 6.776382 10.485667 38 1 0 0.630875 5.739869 11.979840 39 1 0 3.190866 4.948653 8.607872 40 1 0 1.513990 5.969783 7.105393 41 1 0 1.960974 8.672121 2.421675 42 1 0 0.462189 10.806230 -0.986529 43 1 0 -1.566009 11.471824 0.357068 44 1 0 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6.346353 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179325 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734436 10.829088 6.071574 7.054024 22 C 6.073834 9.959761 11.624500 6.958515 7.964802 23 C 6.764681 10.225741 11.204229 6.763327 8.012107 24 C 6.297185 9.316381 9.898754 5.606888 7.152302 25 C 4.981851 7.997041 8.962370 4.469017 6.128742 26 C 5.267950 2.374890 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683706 29 C 7.844040 3.617364 2.352948 4.949714 5.155979 30 C 6.931756 2.343705 3.610220 4.799928 4.715109 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006539 6.919782 6.823508 4.796580 3.125392 33 H 6.777091 3.412550 5.102282 4.320596 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040932 6.851017 37 H 4.423467 8.746231 11.360584 6.574166 7.303797 38 H 6.770123 10.822097 12.673288 7.979542 8.812576 39 H 7.122448 9.755141 9.735649 5.795076 7.480445 40 H 4.926393 7.377046 7.952538 3.622073 5.632777 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125421 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150798 2.316421 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772767 2.721227 2.044539 46 H 4.208532 4.651720 5.471336 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962626 48 H 4.611347 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194400 11.289745 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975614 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376460 10.049191 3.473856 13 C 3.298015 4.422621 2.970500 10.011736 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733582 15 C 5.743614 6.945643 3.172188 10.364937 6.792594 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038452 8.044364 2.306736 7.760533 7.354150 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261081 10.413478 6.486665 1.163211 9.126813 20 C 5.643306 7.882921 2.462904 5.393125 6.869470 21 C 6.555208 8.806953 3.732657 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354863 23 C 7.206991 9.422761 5.089865 2.592215 8.190868 24 C 6.385374 8.562277 4.252121 3.510843 7.373007 25 C 5.552268 7.754823 2.871220 4.833503 6.672309 26 C 4.023631 4.382611 4.427037 11.345406 4.659525 27 C 4.397716 4.502638 5.181925 11.509094 4.787835 28 C 5.483438 5.080327 6.531409 12.822027 5.635262 29 C 6.176049 5.530504 7.208082 13.915279 6.306231 30 C 5.916395 5.428746 6.690540 13.790255 6.208789 31 C 4.909153 4.873852 5.366007 12.571997 5.434676 32 H 2.101058 2.151169 6.370492 9.683299 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057132 1.907290 8.163258 4.409810 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908589 8.932514 3.350790 7.717417 8.207713 37 H 6.921953 9.124835 4.073547 5.635898 8.125330 38 H 8.110263 10.341097 5.835950 3.493201 9.152118 39 H 6.645836 8.713489 4.891964 3.494518 7.515369 40 H 5.142812 7.242342 2.525490 5.647383 6.241198 41 H 4.189121 4.576789 4.923737 10.699357 4.595931 42 H 7.123942 6.257380 8.281096 14.916250 7.131924 43 H 6.713325 6.094523 7.452685 14.704771 6.976020 44 H 3.262763 3.955167 4.085975 10.978899 4.118081 45 H 2.525170 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985267 2.990131 9.638221 6.683543 47 H 6.642760 7.932548 3.470413 10.546405 7.752804 48 H 6.086718 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789560 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972031 8.928027 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478285 21 C 8.386819 6.411882 6.528324 6.146299 6.769061 22 C 9.268957 7.492001 7.594912 7.344598 7.885189 23 C 9.275361 7.683394 7.629003 7.543365 7.934263 24 C 8.393087 6.839696 6.597907 6.599037 6.872930 25 C 7.414602 5.641203 5.342695 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752188 3.588006 2.534612 3.622775 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372144 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601442 4.874308 5.925395 34 H 4.414080 2.665861 1.923668 2.470437 3.065842 35 H 4.906127 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671666 37 H 8.625669 6.564918 6.820672 6.312888 7.046779 38 H 10.104048 8.352754 8.556463 8.275311 8.863567 39 H 8.645983 7.296866 6.939042 7.074733 7.214809 40 H 6.869215 5.155161 4.627067 4.613646 4.791237 41 H 4.047187 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081059 4.701135 5.099706 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502844 3.717700 1.403231 22 C 5.979261 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519611 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777433 7.956298 7.073814 8.928134 7.173434 33 H 5.731555 7.623388 7.225589 11.307035 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829009 2.741444 2.729871 4.583054 2.163397 38 H 6.866411 5.069157 4.648098 2.675473 3.408062 39 H 6.187463 5.883544 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592446 2.152612 41 H 4.888047 7.130818 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139722 5.008930 9.885369 6.130792 45 H 2.556607 3.927212 3.540225 8.132841 4.485805 46 H 2.766990 4.796161 4.187602 8.573788 5.083954 47 H 2.690426 4.482105 4.395359 9.435847 5.582045 48 H 3.436361 5.706854 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077370 9.031163 7.922454 6.712297 27 C 8.698160 9.605358 9.359125 8.136825 7.052818 28 C 10.081410 10.988580 10.717539 9.473055 8.413678 29 C 10.846757 11.853605 11.708625 10.518447 9.377636 30 C 10.332326 11.439330 11.457362 10.361737 9.131692 31 C 8.978972 10.109978 10.189821 9.146875 7.884994 32 H 7.949169 8.401127 8.133672 7.370249 6.859715 33 H 9.105736 10.072901 10.137746 9.239371 8.180788 34 H 5.103186 5.998810 5.846319 4.729876 3.535696 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247638 9.040207 8.662879 7.388813 6.406131 42 H 11.923823 12.919568 12.745512 11.534627 10.415811 43 H 11.065123 12.224324 12.325103 11.275029 10.012267 44 H 7.095276 8.254013 8.567335 7.791149 6.554780 45 H 5.426145 6.526787 6.825727 6.107329 4.917489 46 H 6.440712 7.428298 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127091 5.814736 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627687 5.616317 6.436177 7.197873 7.207472 33 H 3.174481 3.708106 4.121987 4.109859 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340714 9.143883 10.514505 11.166429 10.527508 38 H 10.055690 10.629346 12.014934 12.850695 12.390310 39 H 8.144613 8.173954 9.455467 10.593036 10.578327 40 H 5.893413 6.117277 7.455134 8.467772 8.313755 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937798 4.995694 4.060038 45 H 3.463040 4.490921 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219785 47 H 4.007329 4.726415 5.637025 5.956953 5.402403 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040864 4.990965 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761017 8.544512 5.215982 5.207847 37 H 9.150427 8.404524 9.278447 5.631528 6.818155 38 H 11.044723 9.156197 10.910975 7.022292 8.942661 39 H 9.441128 7.424214 9.518217 5.019145 8.084075 40 H 7.126797 6.495364 7.597745 2.752133 5.630498 41 H 3.369654 5.280608 4.270433 3.172605 4.523829 42 H 3.390749 7.979071 4.876941 6.933497 6.066671 43 H 2.136507 7.995569 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644904 2.556493 45 H 4.109437 4.603040 3.785241 2.558524 3.022955 46 H 4.246895 7.426854 6.270562 2.645871 3.063030 47 H 4.426082 8.601692 6.839902 3.874084 2.512167 48 H 3.062230 7.887433 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804079 10.085920 7.324335 5.425830 42 H 11.096135 12.249478 13.922040 11.567602 9.485604 43 H 9.734721 11.177349 13.144217 11.543630 9.235731 44 H 6.030623 7.107225 9.061289 8.306278 6.113500 45 H 4.832589 5.528725 7.345064 6.678548 4.606691 46 H 5.807080 6.876327 8.453219 6.377309 4.041498 47 H 5.372214 6.965026 8.864998 7.545764 5.158420 48 H 6.703000 8.111940 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538618 0.000000 45 H 4.566525 7.201921 6.089778 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128210 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668862073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000029 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2042 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2994. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1332 709. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000077 0.000000683 0.000000398 2 9 0.000000358 0.000001088 0.000000669 3 9 -0.000000419 0.000000322 -0.000000132 4 8 -0.000000097 -0.000000098 -0.000000103 5 7 0.000000603 -0.000000287 0.000000460 6 7 0.000000681 -0.000000509 0.000000155 7 7 0.000001271 -0.000000556 0.000000514 8 7 -0.000000101 0.000000039 -0.000000178 9 7 -0.000000424 -0.000002058 -0.000001160 10 6 0.000000949 -0.000000668 0.000000095 11 6 0.000000879 -0.000000182 0.000000487 12 6 0.000000544 0.000000241 0.000000337 13 6 -0.000000031 0.000000317 0.000000175 14 6 -0.000000180 0.000000603 0.000000156 15 6 -0.000000673 0.000000876 -0.000000012 16 6 -0.000000216 0.000000489 0.000000166 17 6 -0.000000104 0.000000301 0.000000083 18 6 -0.000000166 -0.000000012 -0.000000066 19 6 -0.000000332 -0.000001715 -0.000000944 20 6 -0.000000176 -0.000000486 -0.000000386 21 6 -0.000000068 -0.000000643 -0.000000270 22 6 -0.000000166 -0.000001042 -0.000000491 23 6 -0.000000250 -0.000001341 -0.000000733 24 6 -0.000000423 -0.000001129 -0.000000784 25 6 -0.000000426 -0.000000694 -0.000000603 26 6 -0.000000042 0.000000534 0.000000204 27 6 -0.000000206 0.000000319 0.000000038 28 6 -0.000000316 0.000000576 0.000000042 29 6 -0.000000093 0.000000887 0.000000334 30 6 0.000000080 0.000001081 0.000000584 31 6 0.000000076 0.000000929 0.000000444 32 1 0.000000996 -0.000001151 0.000000100 33 1 0.000000883 0.000000232 0.000000580 34 1 -0.000000157 -0.000000143 -0.000000155 35 1 -0.000000024 0.000000950 0.000000392 36 1 0.000000001 0.000000283 0.000000115 37 1 0.000000138 -0.000000487 -0.000000119 38 1 0.000000013 -0.000001181 -0.000000499 39 1 -0.000000609 -0.000001325 -0.000000962 40 1 -0.000000498 -0.000000604 -0.000000566 41 1 -0.000000339 0.000000041 -0.000000162 42 1 -0.000000158 0.000001044 0.000000367 43 1 0.000000203 0.000001390 0.000000726 44 1 0.000000651 0.000000476 0.000000618 45 1 0.000000534 0.000000045 0.000000319 46 1 -0.000000780 0.000000536 -0.000000228 47 1 -0.000000779 0.000001041 -0.000000018 48 1 -0.000000685 0.000000985 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000035 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= 2.91D-11 DEPred=-1.83D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00307 0.00401 0.00503 Eigenvalues --- 0.00796 0.00943 0.01201 0.01423 0.01625 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02238 0.02253 0.02266 0.02301 0.02397 Eigenvalues --- 0.02486 0.02503 0.03113 0.04629 0.04636 Eigenvalues --- 0.04888 0.05101 0.05443 0.05539 0.05581 Eigenvalues --- 0.05759 0.05996 0.06589 0.06725 0.07107 Eigenvalues --- 0.07413 0.08536 0.08565 0.09854 0.12603 Eigenvalues --- 0.14979 0.15550 0.15817 0.15861 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16109 0.16173 0.16872 0.18408 Eigenvalues --- 0.18891 0.19303 0.20694 0.22005 0.22095 Eigenvalues --- 0.22328 0.22942 0.23035 0.23362 0.23854 Eigenvalues --- 0.23996 0.24595 0.24744 0.24846 0.24968 Eigenvalues --- 0.25072 0.25129 0.25812 0.26080 0.26677 Eigenvalues --- 0.27409 0.29279 0.29433 0.29524 0.31121 Eigenvalues --- 0.32451 0.33474 0.34425 0.34478 0.34522 Eigenvalues --- 0.34584 0.34690 0.34817 0.35303 0.35343 Eigenvalues --- 0.35415 0.35447 0.35472 0.35492 0.35599 Eigenvalues --- 0.35694 0.35967 0.36011 0.36365 0.36828 Eigenvalues --- 0.39739 0.40309 0.40986 0.41813 0.42333 Eigenvalues --- 0.42868 0.44148 0.45364 0.45670 0.46542 Eigenvalues --- 0.46708 0.46820 0.47478 0.47549 0.47886 Eigenvalues --- 0.47999 0.48358 0.49132 0.50796 0.51467 Eigenvalues --- 0.52245 0.53715 0.54153 0.56075 0.59234 Eigenvalues --- 0.63428 0.67543 1.25977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.17159671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90170479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000023 0.000004 NO Predicted change in Energy=-9.369957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083784 8.428271 4.480475 5 7 0 1.110921 11.214483 5.090747 6 7 0 2.125430 10.941168 5.939232 7 7 0 2.681441 12.650952 4.565652 8 7 0 -0.489314 7.380108 6.492300 9 7 0 3.766271 4.199836 11.972366 10 6 0 3.039736 11.827365 5.584472 11 6 0 1.459942 12.231504 4.281589 12 6 0 -0.109708 10.439037 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352520 8.344488 4.379651 15 6 0 -1.369705 7.119357 3.455902 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681888 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362928 10.063666 22 6 0 0.820032 5.787084 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265932 5.345734 9.012311 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974575 28 6 0 1.302953 9.709535 0.659561 29 6 0 0.339073 10.493221 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997226 11.884336 6.085038 33 1 0 0.802091 12.631978 3.522950 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733841 7.070009 8.960848 37 1 0 -1.020669 6.776317 10.485661 38 1 0 0.630848 5.739811 11.979832 39 1 0 3.190900 4.948726 8.607879 40 1 0 1.514021 5.969850 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462181 10.806222 -0.986533 43 1 0 -1.566011 11.471825 0.357066 44 1 0 -0.941686 11.087887 4.836110 45 1 0 -0.251799 10.115170 6.146513 46 1 0 -0.489979 6.497028 3.635541 47 1 0 -2.265062 6.519399 3.637535 48 1 0 -1.371443 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795749 0.000000 5 N 5.446985 3.884319 5.610107 2.852393 0.000000 6 N 5.938579 5.186283 6.195723 3.086689 1.350502 7 N 7.633003 5.326332 5.677803 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699509 13.141582 9.011316 10.179039 10 C 7.218845 5.844814 6.183282 4.074113 2.083198 11 C 6.596152 4.018795 5.280784 3.826962 1.345691 12 C 4.088701 3.015402 5.833692 2.422628 1.446306 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582983 12.242191 7.976691 9.179312 20 C 3.982868 7.642692 9.472002 4.748936 6.060295 21 C 4.699278 8.734449 10.829096 6.071585 7.054045 22 C 6.073834 9.959771 11.624507 6.958524 7.964818 23 C 6.764682 10.225741 11.204226 6.763325 8.012097 24 C 6.297186 9.316371 9.898739 5.606874 7.152267 25 C 4.981853 7.997030 8.962355 4.469001 6.128706 26 C 5.267953 2.374889 3.627073 2.359808 3.018255 27 C 6.424965 3.624380 2.348506 2.650321 3.666055 28 C 7.595394 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715116 31 C 5.611390 1.354436 4.068841 3.688089 3.682703 32 H 8.006537 6.919791 6.823533 4.796578 3.125392 33 H 6.777112 3.412561 5.102248 4.320574 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249598 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746255 11.360602 6.574186 7.303841 38 H 6.770122 10.822114 12.673300 7.979556 8.812605 39 H 7.122450 9.755123 9.735624 5.795052 7.480390 40 H 4.926397 7.377025 7.952512 3.622039 5.632716 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877504 4.504722 2.597775 5.994099 6.125427 43 H 7.374140 2.555514 4.510065 5.769501 5.444256 44 H 4.150816 2.316419 6.159254 3.361929 2.072212 45 H 3.497263 3.846014 6.772769 2.721230 2.044538 46 H 4.208526 4.651718 5.471330 2.630654 5.189883 47 H 3.463544 4.388916 6.572894 3.945771 5.962625 48 H 4.611342 3.467548 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194380 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356712 2.087242 12 C 2.434906 3.603320 3.376461 10.049189 3.473856 13 C 3.298020 4.422617 2.970499 10.011734 4.295824 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743617 6.945637 3.172190 10.364941 6.792593 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038449 8.044369 2.306736 7.760535 7.354148 18 C 5.252659 7.378511 1.378669 6.862473 6.560184 19 C 8.261062 10.413450 6.486665 1.163211 9.126783 20 C 5.643294 7.882909 2.462904 5.393126 6.869455 21 C 6.555223 8.806971 3.732661 4.832392 7.736129 22 C 7.280499 9.532294 4.877858 3.510303 8.354869 23 C 7.206974 9.422738 5.089866 2.592215 8.190842 24 C 6.385330 8.562221 4.252119 3.510844 7.372950 25 C 5.552223 7.754770 2.871217 4.833503 6.672255 26 C 4.023643 4.382611 4.427036 11.345404 4.659534 27 C 4.397733 4.502634 5.181923 11.509090 4.787846 28 C 5.483458 5.080326 6.531408 12.822023 5.635279 29 C 6.176067 5.530510 7.208081 13.915276 6.306248 30 C 5.916410 5.428756 6.690540 13.790252 6.208805 31 C 4.909164 4.873860 5.366007 12.571995 5.434688 32 H 2.101058 2.151168 6.370477 9.683259 1.081943 33 H 3.232411 2.149312 6.169838 12.299594 3.147114 34 H 3.262025 5.057116 1.907288 8.163256 4.409800 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908586 8.932523 3.350790 7.717421 8.207713 37 H 6.921990 9.124882 4.073553 5.635897 8.125370 38 H 8.110287 10.341126 5.835953 3.493201 9.152142 39 H 6.645771 8.713406 4.891960 3.494518 7.515286 40 H 5.142740 7.242260 2.525484 5.647382 6.241115 41 H 4.189139 4.576778 4.923734 10.699353 4.595939 42 H 7.123961 6.257388 8.281095 14.916246 7.131943 43 H 6.713338 6.094538 7.452685 14.704769 6.976036 44 H 3.262761 3.955171 4.085980 10.978901 4.118081 45 H 2.525164 4.187268 2.767046 9.223699 3.752559 46 H 5.647808 6.985256 2.990134 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086725 6.954826 4.179228 11.326936 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789571 4.817726 3.915582 4.672538 18 C 6.681033 4.387800 4.270130 3.670766 4.346687 19 C 10.394235 8.972030 8.928025 8.919940 9.263371 20 C 7.400216 5.369017 5.282799 4.933538 5.478285 21 C 8.386841 6.411906 6.528336 6.146303 6.769058 22 C 9.268972 7.492020 7.594922 7.344602 7.885187 23 C 9.275346 7.683395 7.629002 7.543365 7.934266 24 C 8.393043 6.839678 6.597895 6.599035 6.872938 25 C 7.414560 5.641183 5.342681 5.237062 5.562507 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400192 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643385 33 H 1.081055 2.858711 3.601431 4.874306 5.925384 34 H 4.414065 2.665862 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154239 36 H 8.131686 5.747490 5.877019 4.951739 5.671660 37 H 8.625718 6.564959 6.820695 6.312895 7.046773 38 H 10.104080 8.352783 8.556479 8.275316 8.863563 39 H 8.645916 7.296834 6.939021 7.074728 7.214820 40 H 6.869145 5.155121 4.627040 4.613640 4.791251 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701134 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774380 2.452350 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452422 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550309 10.519608 7.365542 28 C 6.126830 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992565 8.553402 12.907272 9.546596 30 C 5.875444 8.224443 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491722 7.770022 32 H 6.777425 7.956291 7.073800 8.928097 7.173413 33 H 5.731558 7.623405 7.225594 11.307020 8.092835 34 H 2.423436 4.173218 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627274 9.876285 44 H 3.379930 5.139739 5.008941 9.885372 6.130801 45 H 2.556608 3.927222 3.540233 8.132843 4.485812 46 H 2.766990 4.796156 4.187602 8.573792 5.083956 47 H 2.690425 4.482097 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031162 7.922442 6.712284 27 C 8.698170 9.605366 9.359122 8.136811 7.052804 28 C 10.081419 10.988587 10.717536 9.473042 8.413664 29 C 10.846767 11.853614 11.708623 10.518434 9.377623 30 C 10.332337 11.439339 11.457361 10.361725 9.131680 31 C 8.978984 10.109988 10.189820 9.146864 7.884983 32 H 7.949178 8.401127 8.133639 7.370184 6.859654 33 H 9.105762 10.072920 10.137735 9.239332 8.180751 34 H 5.103196 5.998818 5.846318 4.729863 3.535681 35 H 6.804422 8.074366 8.403194 7.546274 6.171285 36 H 2.932186 4.252796 5.275710 5.288999 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388798 6.406116 42 H 11.923833 12.919576 12.745510 11.534614 10.415798 43 H 11.065134 12.224334 12.325103 11.275018 10.012256 44 H 7.095304 8.254036 8.567339 7.791136 6.554766 45 H 5.426172 6.526810 6.825731 6.107314 4.917471 46 H 6.440708 7.428296 7.307535 6.150624 4.920053 47 H 6.779489 7.936278 8.091795 7.127104 5.814750 48 H 7.831960 8.934997 8.935014 7.822216 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627699 5.616334 6.436200 7.197896 7.207492 33 H 3.174464 3.708077 4.121957 4.109838 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340736 9.143902 10.514524 11.166449 10.527530 38 H 10.055705 10.629360 12.014948 12.850710 12.390325 39 H 8.144591 8.173930 9.455443 10.593013 10.578306 40 H 5.893387 6.117250 7.455108 8.467748 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324184 3.653417 4.731941 5.436454 5.219780 47 H 4.007327 4.726412 5.637022 5.956950 5.402400 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990948 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860976 8.761010 8.544533 5.215983 5.207847 37 H 9.150450 8.404559 9.278500 5.631547 6.818164 38 H 11.044739 9.156216 10.911010 7.022304 8.942666 39 H 9.441108 7.424121 9.518155 5.019124 8.084069 40 H 7.126774 6.495275 7.597680 2.752099 5.630491 41 H 3.369654 5.280623 4.270401 3.172604 4.523829 42 H 3.390749 7.979097 4.876920 6.933497 6.066672 43 H 2.136507 7.995589 4.120277 6.556898 4.579150 44 H 2.813146 5.156259 2.673830 3.644905 2.556496 45 H 4.109434 4.603036 3.785246 2.558527 3.022949 46 H 4.246891 7.426852 6.270545 2.645874 3.063030 47 H 4.426081 8.601690 6.839896 3.874086 2.512167 48 H 3.062227 7.887439 5.749498 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804096 10.085933 7.324310 5.425800 42 H 11.096136 12.249498 13.922054 11.567580 9.485581 43 H 9.734725 11.177371 13.144233 11.543610 9.235710 44 H 6.030641 7.107271 9.061322 8.306251 6.113467 45 H 4.832600 5.528771 7.345097 6.678520 4.606654 46 H 5.807075 6.876320 8.453214 6.377324 4.041517 47 H 5.372205 6.965009 8.864986 7.545784 5.158446 48 H 6.702995 8.111936 9.924032 8.087222 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494511 6.390566 6.054324 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557332 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670933076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000019 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2615 2524. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000067 0.000000743 0.000000298 2 9 0.000000303 0.000001103 0.000000658 3 9 -0.000000455 0.000000349 -0.000000129 4 8 -0.000000159 -0.000000013 -0.000000213 5 7 0.000000827 -0.000000005 0.000000268 6 7 0.000000803 -0.000000660 0.000000248 7 7 0.000000878 -0.000000467 0.000000234 8 7 -0.000000289 0.000000090 -0.000000040 9 7 -0.000000418 -0.000002059 -0.000001155 10 6 0.000000896 -0.000000928 0.000000328 11 6 0.000000862 -0.000000091 0.000000507 12 6 0.000000523 0.000000098 0.000000364 13 6 0.000000098 0.000000418 0.000000148 14 6 -0.000000192 0.000000610 0.000000197 15 6 -0.000000633 0.000000793 -0.000000017 16 6 -0.000000065 0.000000422 0.000000098 17 6 0.000000032 0.000000308 0.000000058 18 6 -0.000000097 -0.000000119 -0.000000059 19 6 -0.000000372 -0.000001714 -0.000000979 20 6 -0.000000201 -0.000000454 -0.000000314 21 6 -0.000000016 -0.000000645 -0.000000355 22 6 -0.000000007 -0.000001062 -0.000000557 23 6 -0.000000370 -0.000001268 -0.000000754 24 6 -0.000000512 -0.000001136 -0.000000765 25 6 -0.000000368 -0.000000765 -0.000000509 26 6 0.000000018 0.000000514 0.000000232 27 6 -0.000000211 0.000000347 0.000000012 28 6 -0.000000268 0.000000506 0.000000130 29 6 -0.000000107 0.000000916 0.000000307 30 6 0.000000077 0.000001102 0.000000513 31 6 0.000000111 0.000000923 0.000000484 32 1 0.000001070 -0.000001125 0.000000120 33 1 0.000000963 0.000000175 0.000000680 34 1 -0.000000207 -0.000000158 -0.000000070 35 1 -0.000000039 0.000000955 0.000000392 36 1 0.000000037 0.000000270 0.000000167 37 1 0.000000120 -0.000000435 -0.000000119 38 1 0.000000030 -0.000001167 -0.000000507 39 1 -0.000000630 -0.000001344 -0.000000944 40 1 -0.000000530 -0.000000623 -0.000000578 41 1 -0.000000345 0.000000060 -0.000000184 42 1 -0.000000155 0.000001040 0.000000367 43 1 0.000000192 0.000001392 0.000000729 44 1 0.000000646 0.000000456 0.000000565 45 1 0.000000530 0.000000073 0.000000363 46 1 -0.000000810 0.000000548 -0.000000242 47 1 -0.000000803 0.000001030 -0.000000015 48 1 -0.000000692 0.000000997 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000034 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= -2.96D-11 DEPred=-9.37D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00400 0.00483 Eigenvalues --- 0.00801 0.00946 0.01214 0.01418 0.01627 Eigenvalues --- 0.01797 0.01920 0.02043 0.02068 0.02080 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02186 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02238 0.02254 0.02267 0.02301 0.02398 Eigenvalues --- 0.02486 0.02503 0.03117 0.04629 0.04640 Eigenvalues --- 0.04909 0.05104 0.05436 0.05540 0.05582 Eigenvalues --- 0.05741 0.06008 0.06600 0.06725 0.07104 Eigenvalues --- 0.07413 0.08541 0.08561 0.09862 0.12605 Eigenvalues --- 0.14985 0.15553 0.15825 0.15867 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16110 0.16172 0.16865 0.18456 Eigenvalues --- 0.18920 0.19295 0.20741 0.22011 0.22131 Eigenvalues --- 0.22355 0.22946 0.23059 0.23352 0.23846 Eigenvalues --- 0.23995 0.24596 0.24748 0.24849 0.24966 Eigenvalues --- 0.25071 0.25127 0.25809 0.26078 0.26684 Eigenvalues --- 0.27418 0.29268 0.29430 0.29522 0.31115 Eigenvalues --- 0.32452 0.33468 0.34438 0.34483 0.34523 Eigenvalues --- 0.34593 0.34689 0.34818 0.35307 0.35347 Eigenvalues --- 0.35415 0.35448 0.35473 0.35492 0.35604 Eigenvalues --- 0.35696 0.35965 0.35999 0.36362 0.36838 Eigenvalues --- 0.39741 0.40330 0.40973 0.41808 0.42338 Eigenvalues --- 0.42883 0.44172 0.45364 0.45747 0.46543 Eigenvalues --- 0.46736 0.46822 0.47490 0.47554 0.47899 Eigenvalues --- 0.48004 0.48336 0.49150 0.50787 0.51505 Eigenvalues --- 0.52277 0.53721 0.54154 0.56063 0.59253 Eigenvalues --- 0.63413 0.67571 1.25989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.93281214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88932044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 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2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55477 0.00000 0.00000 0.00001 0.00001 -1.55476 D15 2.58224 0.00000 0.00000 0.00001 0.00001 2.58225 D16 0.54376 0.00000 0.00000 0.00001 0.00001 0.54377 D17 1.55440 0.00000 0.00000 0.00001 0.00001 1.55441 D18 -0.59177 0.00000 0.00000 0.00002 0.00002 -0.59176 D19 -2.63025 0.00000 0.00000 0.00002 0.00002 -2.63024 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92937 0.00000 0.00000 0.00001 0.00001 0.92938 D31 3.04389 0.00000 0.00000 0.00001 0.00001 3.04390 D32 -1.12514 0.00000 0.00000 0.00001 0.00001 -1.12513 D33 3.05776 0.00000 0.00000 0.00001 0.00001 3.05777 D34 -1.11091 -0.00000 0.00000 0.00001 0.00001 -1.11090 D35 1.00325 0.00000 0.00000 0.00001 0.00001 1.00325 D36 -1.13861 0.00000 0.00000 0.00001 0.00001 -1.13861 D37 0.97591 -0.00000 0.00000 0.00000 0.00000 0.97591 D38 3.09006 0.00000 0.00000 0.00000 0.00000 3.09007 D39 -1.05801 -0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11581 0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02639 0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08106 -0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D49 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D50 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 D51 -1.05709 0.00000 0.00000 -0.00000 -0.00000 -1.05709 D52 -2.10966 -0.00000 0.00000 -0.00000 -0.00000 -2.10966 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00836 -0.00000 0.00000 0.00000 0.00000 1.00836 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08733 -0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 -0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36270 -0.00000 0.00000 -0.00001 -0.00001 2.36269 D64 -0.80738 -0.00000 0.00000 -0.00000 -0.00000 -0.80738 D65 -1.76928 -0.00000 0.00000 -0.00001 -0.00001 -1.76929 D66 1.34383 0.00000 0.00000 -0.00000 -0.00000 1.34382 D67 0.30239 -0.00000 0.00000 -0.00001 -0.00001 0.30238 D68 -2.86769 0.00000 0.00000 -0.00000 -0.00000 -2.86769 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02273 D73 2.86930 -0.00000 0.00000 -0.00003 -0.00003 2.86928 D74 -0.27338 -0.00000 0.00000 -0.00003 -0.00003 -0.27340 D75 -0.28804 -0.00000 0.00000 -0.00003 -0.00003 -0.28807 D76 2.85246 -0.00000 0.00000 -0.00003 -0.00003 2.85243 D77 3.13056 0.00000 0.00000 -0.00000 -0.00000 3.13056 D78 -0.02961 -0.00000 0.00000 -0.00000 -0.00000 -0.02961 D79 -0.00996 0.00000 0.00000 -0.00000 -0.00000 -0.00996 D80 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D81 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D82 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D83 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-7.824057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110914 11.214486 5.090746 6 7 0 2.125434 10.941170 5.939218 7 7 0 2.681417 12.650976 4.565655 8 7 0 -0.489313 7.380101 6.492297 9 7 0 3.766263 4.199822 11.972366 10 6 0 3.039728 11.827379 5.584460 11 6 0 1.459918 12.231521 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681877 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110557 6.362959 10.063669 22 6 0 0.820045 5.787113 10.912868 23 6 0 2.016337 5.273737 10.389948 24 6 0 2.265914 5.345695 9.012307 25 6 0 1.325495 5.920948 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884352 6.085018 33 1 0 0.802057 12.631999 3.522971 34 1 0 0.898581 7.980669 5.330049 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020640 6.776376 10.485666 38 1 0 0.630873 5.739864 11.979840 39 1 0 3.190869 4.948659 8.607872 40 1 0 1.513993 5.969789 7.105393 41 1 0 1.960973 8.672120 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357067 44 1 0 -0.941692 11.087878 4.836114 45 1 0 -0.251796 10.115163 6.146515 46 1 0 -0.489970 6.497024 3.635541 47 1 0 -2.265053 6.519392 3.637531 48 1 0 -1.371432 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884314 5.610104 2.852398 0.000000 6 N 5.938579 5.186278 6.195703 3.086686 1.350502 7 N 7.632994 5.326321 5.677806 4.515632 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141586 9.011318 10.179051 10 C 7.218843 5.844805 6.183266 4.074118 2.083198 11 C 6.596139 4.018786 5.280797 3.826977 1.345691 12 C 4.088691 3.015403 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268573 17 C 1.714640 6.346354 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734437 10.829089 6.071574 7.054025 22 C 6.073834 9.959762 11.624501 6.958516 7.964804 23 C 6.764681 10.225741 11.204229 6.763326 8.012106 24 C 6.297185 9.316381 9.898752 5.606887 7.152299 25 C 4.981851 7.997040 8.962368 4.469015 6.128738 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650321 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611386 1.354436 4.068841 3.688089 3.682698 32 H 8.006539 6.919783 6.823510 4.796579 3.125392 33 H 6.777092 3.412551 5.102279 4.320594 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851017 37 H 4.423467 8.746233 11.360586 6.574168 7.303801 38 H 6.770123 10.822099 12.673289 7.979543 8.812578 39 H 7.122448 9.755140 9.735646 5.795074 7.480440 40 H 4.926394 7.377044 7.952536 3.622070 5.632772 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444250 44 H 4.150799 2.316420 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772767 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445743 0.000000 9 N 9.194398 11.289742 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975611 0.000000 11 C 2.203547 1.322380 5.676528 11.356730 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970500 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172188 10.364937 6.792593 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038451 8.044364 2.306736 7.760533 7.354149 18 C 5.252666 7.378515 1.378669 6.862472 6.560193 19 C 8.261079 10.413475 6.486665 1.163211 9.126810 20 C 5.643305 7.882919 2.462904 5.393125 6.869469 21 C 6.555209 8.806954 3.732658 4.832392 7.736116 22 C 7.280490 9.532285 4.877856 3.510303 8.354863 23 C 7.206989 9.422759 5.089865 2.592215 8.190865 24 C 6.385370 8.562272 4.252121 3.510843 7.373002 25 C 5.552264 7.754818 2.871220 4.833503 6.672304 26 C 4.023632 4.382611 4.427037 11.345406 4.659526 27 C 4.397717 4.502638 5.181924 11.509093 4.787836 28 C 5.483440 5.080327 6.531409 12.822026 5.635264 29 C 6.176051 5.530505 7.208082 13.915279 6.306232 30 C 5.916397 5.428747 6.690540 13.790254 6.208791 31 C 4.909154 4.873852 5.366007 12.571997 5.434677 32 H 2.101058 2.151169 6.370491 9.683295 1.081943 33 H 3.232411 2.149312 6.169843 12.299610 3.147114 34 H 3.262027 5.057131 1.907289 8.163258 4.409809 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908588 8.932514 3.350790 7.717418 8.207713 37 H 6.921956 9.124839 4.073548 5.635898 8.125333 38 H 8.110265 10.341099 5.835950 3.493201 9.152120 39 H 6.645830 8.713481 4.891963 3.494518 7.515361 40 H 5.142806 7.242335 2.525490 5.647383 6.241191 41 H 4.189122 4.576787 4.923737 10.699356 4.595931 42 H 7.123943 6.257381 8.281096 14.916249 7.131926 43 H 6.713326 6.094525 7.452685 14.704771 6.976021 44 H 3.262763 3.955167 4.085975 10.978900 4.118081 45 H 2.525169 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985266 2.990131 9.638221 6.683543 47 H 6.642760 7.932547 3.470413 10.546405 7.752804 48 H 6.086719 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394252 8.972031 8.928026 8.919939 9.263367 20 C 7.400220 5.369013 5.282798 4.933538 5.478285 21 C 8.386821 6.411885 6.528325 6.146299 6.769060 22 C 9.268958 7.492003 7.594913 7.344598 7.885189 23 C 9.275360 7.683394 7.629003 7.543365 7.934263 24 C 8.393083 6.839694 6.597906 6.599037 6.872931 25 C 7.414599 5.641201 5.342693 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414079 2.665861 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747479 5.877015 4.951739 5.671665 37 H 8.625673 6.564921 6.820674 6.312888 7.046778 38 H 10.104051 8.352756 8.556464 8.275311 8.863566 39 H 8.645977 7.296863 6.939040 7.074733 7.214810 40 H 6.869209 5.155158 4.627065 4.613646 4.791238 41 H 4.047185 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081059 4.701134 5.099706 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777432 7.956297 7.073813 8.928130 7.173431 33 H 5.731556 7.623389 7.225589 11.307034 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139723 5.008931 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796161 4.187602 8.573788 5.083954 47 H 2.690426 4.482104 4.395359 9.435847 5.582045 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077370 9.031163 7.922453 6.712296 27 C 8.698160 9.605359 9.359124 8.136824 7.052817 28 C 10.081410 10.988580 10.717539 9.473054 8.413677 29 C 10.846758 11.853606 11.708625 10.518446 9.377635 30 C 10.332327 11.439331 11.457362 10.361736 9.131690 31 C 8.978973 10.109979 10.189821 9.146874 7.884993 32 H 7.949170 8.401126 8.133668 7.370243 6.859709 33 H 9.105738 10.072903 10.137745 9.239368 8.180784 34 H 5.103186 5.998811 5.846319 4.729875 3.535694 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388811 6.406130 42 H 11.923824 12.919568 12.745512 11.534625 10.415810 43 H 11.065124 12.224325 12.325103 11.275028 10.012266 44 H 7.095278 8.254015 8.567335 7.791148 6.554779 45 H 5.426148 6.526789 6.825727 6.107327 4.917488 46 H 6.440711 7.428297 7.307531 6.150615 4.920043 47 H 6.779497 7.936284 8.091791 7.127092 5.814737 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616318 6.436179 7.197875 7.207474 33 H 3.174480 3.708103 4.121984 4.109857 3.623782 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312449 9.600737 10.033384 9.220695 37 H 8.340716 9.143884 10.514507 11.166431 10.527510 38 H 10.055691 10.629347 12.014935 12.850696 12.390311 39 H 8.144611 8.173952 9.455464 10.593033 10.578325 40 H 5.893411 6.117275 7.455132 8.467770 8.313753 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731945 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040863 4.990963 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761015 8.544513 5.215982 5.207847 37 H 9.150429 8.404527 9.278452 5.631530 6.818156 38 H 11.044725 9.156198 10.910978 7.022293 8.942661 39 H 9.441126 7.424206 9.518212 5.019143 8.084074 40 H 7.126795 6.495356 7.597739 2.752130 5.630497 41 H 3.369654 5.280609 4.270431 3.172605 4.523829 42 H 3.390749 7.979073 4.876939 6.933497 6.066671 43 H 2.136507 7.995571 4.120278 6.556898 4.579149 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022954 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062230 7.887434 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804080 10.085921 7.324333 5.425827 42 H 11.096135 12.249480 13.922041 11.567600 9.485602 43 H 9.734721 11.177351 13.144218 11.543628 9.235729 44 H 6.030624 7.107230 9.061292 8.306276 6.113497 45 H 4.832589 5.528729 7.345067 6.678546 4.606688 46 H 5.807080 6.876326 8.453218 6.377310 4.041499 47 H 5.372214 6.965025 8.864997 7.545765 5.158422 48 H 6.703000 8.111939 9.924034 8.087214 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566525 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390570 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669258304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2820 2699. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000053 0.000000692 0.000000368 2 9 0.000000349 0.000001095 0.000000669 3 9 -0.000000425 0.000000325 -0.000000130 4 8 -0.000000124 -0.000000083 -0.000000093 5 7 0.000000656 -0.000000279 0.000000470 6 7 0.000000650 -0.000000478 0.000000096 7 7 0.000001260 -0.000000494 0.000000451 8 7 -0.000000158 0.000000063 -0.000000178 9 7 -0.000000384 -0.000002080 -0.000001123 10 6 0.000000941 -0.000000751 0.000000181 11 6 0.000000857 -0.000000224 0.000000512 12 6 0.000000556 0.000000238 0.000000360 13 6 -0.000000011 0.000000331 0.000000171 14 6 -0.000000188 0.000000629 0.000000161 15 6 -0.000000659 0.000000856 -0.000000017 16 6 -0.000000153 0.000000469 0.000000164 17 6 -0.000000104 0.000000289 0.000000112 18 6 -0.000000162 -0.000000003 -0.000000120 19 6 -0.000000575 -0.000001575 -0.000001164 20 6 -0.000000179 -0.000000489 -0.000000361 21 6 -0.000000042 -0.000000666 -0.000000207 22 6 0.000000007 -0.000001117 -0.000000555 23 6 -0.000000190 -0.000001371 -0.000000671 24 6 -0.000000450 -0.000001143 -0.000000601 25 6 -0.000000356 -0.000000734 -0.000000587 26 6 -0.000000040 0.000000528 0.000000209 27 6 -0.000000220 0.000000327 0.000000041 28 6 -0.000000296 0.000000558 0.000000054 29 6 -0.000000105 0.000000896 0.000000327 30 6 0.000000073 0.000001087 0.000000574 31 6 0.000000098 0.000000917 0.000000455 32 1 0.000001007 -0.000001136 0.000000095 33 1 0.000000894 0.000000227 0.000000577 34 1 -0.000000151 -0.000000142 -0.000000164 35 1 -0.000000027 0.000000944 0.000000392 36 1 0.000000006 0.000000280 0.000000125 37 1 0.000000114 -0.000000480 -0.000000128 38 1 -0.000000005 -0.000001180 -0.000000532 39 1 -0.000000635 -0.000001297 -0.000000968 40 1 -0.000000507 -0.000000587 -0.000000581 41 1 -0.000000335 0.000000042 -0.000000169 42 1 -0.000000157 0.000001043 0.000000365 43 1 0.000000204 0.000001391 0.000000726 44 1 0.000000646 0.000000474 0.000000609 45 1 0.000000531 0.000000048 0.000000312 46 1 -0.000000790 0.000000537 -0.000000232 47 1 -0.000000786 0.000001039 -0.000000015 48 1 -0.000000687 0.000000987 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000044 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= 7.69D-11 DEPred=-7.82D-12 R=-9.82D+00 Trust test=-9.82D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00514 Eigenvalues --- 0.00795 0.00941 0.01194 0.01425 0.01626 Eigenvalues --- 0.01797 0.01920 0.02041 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02238 0.02253 0.02267 0.02301 0.02396 Eigenvalues --- 0.02486 0.02503 0.03111 0.04629 0.04636 Eigenvalues --- 0.04880 0.05102 0.05445 0.05540 0.05580 Eigenvalues --- 0.05768 0.05990 0.06580 0.06725 0.07111 Eigenvalues --- 0.07415 0.08537 0.08566 0.09850 0.12608 Eigenvalues --- 0.14998 0.15549 0.15810 0.15860 0.15955 Eigenvalues --- 0.15994 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16019 0.16110 0.16173 0.16874 0.18389 Eigenvalues --- 0.18892 0.19303 0.20713 0.22001 0.22080 Eigenvalues --- 0.22316 0.22945 0.23032 0.23364 0.23853 Eigenvalues --- 0.23995 0.24584 0.24746 0.24847 0.24968 Eigenvalues --- 0.25071 0.25130 0.25813 0.26078 0.26670 Eigenvalues --- 0.27411 0.29288 0.29432 0.29524 0.31122 Eigenvalues --- 0.32452 0.33476 0.34420 0.34476 0.34521 Eigenvalues --- 0.34578 0.34689 0.34817 0.35303 0.35345 Eigenvalues --- 0.35414 0.35447 0.35472 0.35492 0.35602 Eigenvalues --- 0.35694 0.35967 0.36014 0.36357 0.36840 Eigenvalues --- 0.39731 0.40324 0.40890 0.41797 0.42338 Eigenvalues --- 0.42870 0.44147 0.45361 0.45742 0.46545 Eigenvalues --- 0.46713 0.46820 0.47494 0.47550 0.47899 Eigenvalues --- 0.48004 0.48335 0.49135 0.50787 0.51452 Eigenvalues --- 0.52228 0.53709 0.54146 0.56075 0.59240 Eigenvalues --- 0.63461 0.67543 1.25947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.72814218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90095593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11218 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 -0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000030 0.000004 NO Predicted change in Energy=-1.623815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699206 2 9 0 -1.993400 10.817140 2.790043 3 9 0 2.391247 9.345352 -0.041549 4 8 0 1.083783 8.428272 4.480475 5 7 0 1.110924 11.214482 5.090746 6 7 0 2.125429 10.941169 5.939236 7 7 0 2.681451 12.650944 4.565650 8 7 0 -0.489314 7.380111 6.492301 9 7 0 3.766272 4.199839 11.972366 10 6 0 3.039739 11.827361 5.584475 11 6 0 1.459951 12.231498 4.281585 12 6 0 -0.109707 10.439039 5.114131 13 6 0 -0.053206 9.196324 4.182530 14 6 0 -1.352521 8.344491 4.379652 15 6 0 -1.369709 7.119360 3.455904 16 6 0 -1.475291 7.895664 5.810220 17 6 0 -2.183646 7.277655 8.054277 18 6 0 -0.864022 7.030416 7.772159 19 6 0 2.981168 4.681891 11.262226 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110579 6.362914 10.063664 22 6 0 0.820025 5.787071 10.912862 23 6 0 2.016342 5.273746 10.389948 24 6 0 2.265940 5.345751 9.012314 25 6 0 1.325518 5.921001 8.171962 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284856 1.974574 28 6 0 1.302949 9.709531 0.659559 29 6 0 0.339070 10.493218 0.044140 30 6 0 -0.779468 10.860587 0.785689 31 6 0 -0.891989 10.436123 2.099958 32 1 0 3.997227 11.884332 6.085046 33 1 0 0.802105 12.631970 3.522941 34 1 0 0.898577 7.980674 5.330049 35 1 0 -2.210886 8.979400 4.143961 36 1 0 -2.733843 7.070006 8.960848 37 1 0 -1.020682 6.776289 10.485659 38 1 0 0.630836 5.739785 11.979829 39 1 0 3.190914 4.948756 8.607883 40 1 0 1.514034 5.969877 7.105405 41 1 0 1.960963 8.672111 2.421670 42 1 0 0.462178 10.806218 -0.986535 43 1 0 -1.566013 11.471825 0.357066 44 1 0 -0.941684 11.087891 4.836108 45 1 0 -0.251799 10.115173 6.146512 46 1 0 -0.489983 6.497030 3.635542 47 1 0 -2.265065 6.519403 3.637538 48 1 0 -1.371447 7.427342 2.407505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246564 4.795749 0.000000 5 N 5.446988 3.884320 5.610109 2.852391 0.000000 6 N 5.938579 5.186285 6.195731 3.086691 1.350502 7 N 7.633007 5.326335 5.677803 4.515613 2.192191 8 N 2.556053 5.270878 7.406146 2.760565 4.384920 9 N 9.349231 12.699509 13.141581 9.011316 10.179036 10 C 7.218846 5.844817 6.183289 4.074112 2.083198 11 C 6.596158 4.018798 5.280780 3.826956 1.345691 12 C 4.088705 3.015401 5.833692 2.422628 1.446306 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597500 2.963548 5.059276 16 C 1.737233 4.233784 7.162046 2.932703 4.268572 17 C 1.714640 6.346361 9.526144 4.977155 5.927505 18 C 2.543228 6.358950 8.775519 4.072238 5.347597 19 C 8.188873 11.582983 12.242190 7.976690 9.179310 20 C 3.982869 7.642694 9.472002 4.748936 6.060295 21 C 4.699278 8.734455 10.829100 6.071590 7.054056 22 C 6.073834 9.959776 11.624510 6.958528 7.964826 23 C 6.764683 10.225742 11.204225 6.763325 8.012095 24 C 6.297187 9.316368 9.898734 5.606870 7.152255 25 C 4.981854 7.997027 8.962350 4.468995 6.128693 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666057 28 C 7.595394 4.078195 1.344831 4.035971 4.683713 29 C 7.844043 3.617364 2.352949 4.949714 5.155988 30 C 6.931761 2.343705 3.610221 4.799928 4.715118 31 C 5.611391 1.354436 4.068841 3.688089 3.682704 32 H 8.006537 6.919794 6.823544 4.796577 3.125392 33 H 6.777119 3.412564 5.102236 4.320566 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231535 3.357354 4.114173 36 H 2.448624 7.257279 10.605984 6.040934 6.851029 37 H 4.423465 8.746265 11.360609 6.574195 7.303861 38 H 6.770121 10.822121 12.673306 7.979563 8.812619 39 H 7.122451 9.755117 9.735615 5.795044 7.480370 40 H 4.926398 7.377018 7.952502 3.622026 5.632693 41 H 6.561016 4.513738 2.589565 2.251129 3.782880 42 H 8.877505 4.504722 2.597775 5.994099 6.125430 43 H 7.374142 2.555514 4.510065 5.769501 5.444258 44 H 4.150823 2.316418 6.159254 3.361929 2.072213 45 H 3.497266 3.846012 6.772770 2.721230 2.044538 46 H 4.208524 4.651718 5.471327 2.630655 5.189882 47 H 3.463540 4.388917 6.572892 3.945771 5.962624 48 H 4.611340 3.467548 4.882058 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445728 0.000000 9 N 9.194376 11.289706 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975575 0.000000 11 C 2.203547 1.322380 5.676518 11.356706 2.087242 12 C 2.434906 3.603320 3.376462 10.049190 3.473855 13 C 3.298022 4.422615 2.970499 10.011734 4.295825 14 C 4.612068 5.903649 2.477588 10.051342 5.733579 15 C 5.743618 6.945636 3.172191 10.364942 6.792593 16 C 4.717725 6.437402 1.305059 8.894107 5.991218 17 C 6.038448 8.044372 2.306736 7.760535 7.354148 18 C 5.252657 7.378510 1.378669 6.862472 6.560182 19 C 8.261058 10.413442 6.486665 1.163211 9.126776 20 C 5.643292 7.882906 2.462904 5.393125 6.869451 21 C 6.555231 8.806981 3.732662 4.832391 7.736137 22 C 7.280506 9.532301 4.877859 3.510302 8.354875 23 C 7.206970 9.422732 5.089866 2.592215 8.190835 24 C 6.385315 8.562202 4.252118 3.510843 7.372931 25 C 5.552207 7.754752 2.871215 4.833503 6.672236 26 C 4.023648 4.382611 4.427036 11.345404 4.659538 27 C 4.397740 4.502633 5.181923 11.509090 4.787852 28 C 5.483466 5.080328 6.531407 12.822022 5.635286 29 C 6.176074 5.530514 7.208081 13.915275 6.306256 30 C 5.916415 5.428760 6.690540 13.790252 6.208811 31 C 4.909168 4.873863 5.366007 12.571995 5.434692 32 H 2.101058 2.151169 6.370472 9.683248 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262024 5.057110 1.907288 8.163257 4.409796 35 H 5.086765 6.131314 3.322083 10.947810 6.144512 36 H 6.908586 8.932527 3.350790 7.717421 8.207713 37 H 6.922008 9.124903 4.073556 5.635896 8.125389 38 H 8.110300 10.341141 5.835955 3.493200 9.152155 39 H 6.645747 8.713375 4.891958 3.494518 7.515255 40 H 5.142712 7.242228 2.525482 5.647382 6.241083 41 H 4.189146 4.576775 4.923734 10.699352 4.595944 42 H 7.123968 6.257391 8.281095 14.916246 7.131951 43 H 6.713342 6.094543 7.452685 14.704769 6.976042 44 H 3.262760 3.955172 4.085982 10.978902 4.118081 45 H 2.525162 4.187268 2.767047 9.223700 3.752558 46 H 5.647810 6.985253 2.990135 9.638227 6.683540 47 H 6.642761 7.932542 3.470416 10.546410 7.752802 48 H 6.086727 6.954825 4.179229 11.326937 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798796 2.543851 1.566109 0.000000 15 C 5.901074 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214539 4.789575 4.817727 3.915581 4.672536 18 C 6.681034 4.387803 4.270131 3.670766 4.346687 19 C 10.394231 8.972031 8.928025 8.919940 9.263372 20 C 7.400215 5.369020 5.282800 4.933538 5.478285 21 C 8.386853 6.411917 6.528342 6.146305 6.769056 22 C 9.268980 7.492029 7.594927 7.344603 7.885186 23 C 9.275343 7.683397 7.629003 7.543366 7.934267 24 C 8.393028 6.839672 6.597891 6.599034 6.872941 25 C 7.414545 5.641176 5.342676 5.237061 5.562510 26 C 3.319217 2.518462 1.525002 2.538021 2.997933 27 C 3.752171 3.588008 2.534612 3.622774 3.664308 28 C 4.416338 4.729799 3.809706 4.770110 4.655280 29 C 4.715286 5.090103 4.354547 5.125931 5.093425 30 C 4.372148 4.400192 3.851721 4.424443 4.634136 31 C 3.676205 3.114034 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220245 6.637669 7.643385 33 H 1.081055 2.858712 3.601426 4.874304 5.925380 34 H 4.414060 2.665862 1.923668 2.470438 3.065845 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131692 5.747495 5.877020 4.951738 5.671658 37 H 8.625739 6.564977 6.820705 6.312899 7.046770 38 H 10.104095 8.352796 8.556486 8.275318 8.863560 39 H 8.645891 7.296822 6.939013 7.074727 7.214824 40 H 6.869118 5.155106 4.627029 4.613638 4.791256 41 H 4.047164 3.828715 2.726224 3.862668 3.817597 42 H 5.547978 6.138404 5.438438 6.176503 6.056731 43 H 5.013523 5.081058 4.701134 5.099706 5.346521 44 H 2.717201 1.091096 2.189654 2.811296 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091284 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515003 2.171271 1.092979 48 H 5.882934 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722664 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865292 6.247912 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126829 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546597 30 C 5.875445 8.224445 7.967943 12.730927 9.097448 31 C 4.534337 6.862814 6.616153 11.491722 7.770023 32 H 6.777422 7.956289 7.073796 8.928087 7.173407 33 H 5.731559 7.623412 7.225596 11.307016 8.092836 34 H 2.423436 4.173219 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333175 9.802842 5.702965 36 H 3.491721 1.080603 2.216028 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583052 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675957 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627274 9.876286 44 H 3.379933 5.139746 5.008946 9.885374 6.130805 45 H 2.556608 3.927227 3.540236 8.132845 4.485815 46 H 2.766989 4.796154 4.187601 8.573793 5.083956 47 H 2.690425 4.482094 4.395355 9.435851 5.582044 48 H 3.436361 5.706848 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077383 9.031162 7.922438 6.712279 27 C 8.698174 9.605370 9.359122 8.136807 7.052798 28 C 10.081424 10.988591 10.717536 9.473037 8.413659 29 C 10.846772 11.853618 11.708623 10.518430 9.377618 30 C 10.332343 11.439344 11.457361 10.361722 9.131676 31 C 8.978989 10.109993 10.189821 9.146860 7.884979 32 H 7.949184 8.401132 8.133630 7.370162 6.859633 33 H 9.105774 10.072929 10.137732 9.239319 8.180737 34 H 5.103201 5.998822 5.846318 4.729859 3.535675 35 H 6.804424 8.074368 8.403195 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147014 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662875 7.388793 6.406110 42 H 11.923838 12.919580 12.745510 11.534610 10.415794 43 H 11.065140 12.224339 12.325103 11.275015 10.012252 44 H 7.095315 8.254046 8.567342 7.791131 6.554761 45 H 5.426185 6.526820 6.825733 6.107309 4.917465 46 H 6.440706 7.428294 7.307536 6.150628 4.920057 47 H 6.779484 7.936274 8.091795 7.127109 5.814755 48 H 7.831959 8.934996 8.935015 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616341 6.436210 7.197906 7.207499 33 H 3.174458 3.708067 4.121947 4.109831 3.623771 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044013 5.002117 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220700 37 H 8.340745 9.143910 10.514533 11.166458 10.527539 38 H 10.055712 10.629366 12.014954 12.850716 12.390332 39 H 8.144583 8.173922 9.455435 10.593005 10.578298 40 H 5.893377 6.117239 7.455098 8.467739 8.313724 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995690 4.060033 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324183 3.653415 4.731938 5.436452 5.219779 47 H 4.007326 4.726410 5.637021 5.956948 5.402400 48 H 2.666400 3.192197 3.926333 4.232134 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471681 0.000000 33 H 3.117142 4.163190 0.000000 34 H 4.434957 5.040852 4.990942 0.000000 35 H 2.835397 7.123700 4.775463 3.474625 0.000000 36 H 7.860978 8.761008 8.544542 5.215984 5.207847 37 H 9.150460 8.404577 9.278523 5.631555 6.818168 38 H 11.044747 9.156228 10.911027 7.022310 8.942668 39 H 9.441100 7.424087 9.518131 5.019117 8.084067 40 H 7.126766 6.495241 7.597655 2.752086 5.630489 41 H 3.369654 5.280630 4.270390 3.172604 4.523829 42 H 3.390749 7.979107 4.876914 6.933497 6.066672 43 H 2.136507 7.995596 4.120277 6.556897 4.579150 44 H 2.813145 5.156259 2.673833 3.644906 2.556497 45 H 4.109434 4.603034 3.785248 2.558528 3.022948 46 H 4.246891 7.426853 6.270539 2.645875 3.063030 47 H 4.426080 8.601690 6.839893 3.874086 2.512167 48 H 3.062226 7.887441 5.749493 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472257 0.000000 41 H 8.207848 8.804104 10.085939 7.324301 5.425789 42 H 11.096136 12.249507 13.922061 11.567572 9.485572 43 H 9.734727 11.177381 13.144240 11.543603 9.235702 44 H 6.030648 7.107291 9.061336 8.306241 6.113455 45 H 4.832605 5.528790 7.345111 6.678510 4.606639 46 H 5.807072 6.876316 8.453211 6.377329 4.041525 47 H 5.372201 6.965001 8.864980 7.545792 5.158456 48 H 6.702993 8.111934 9.924030 8.087226 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566529 7.201920 6.089774 1.771802 0.000000 46 H 3.494509 6.390564 6.054323 4.766697 4.410517 47 H 4.896100 6.869984 5.981359 4.904997 4.824703 48 H 3.557331 5.128205 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671159680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000027 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2976 2767. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000071 0.000000725 0.000000322 2 9 0.000000292 0.000001101 0.000000658 3 9 -0.000000458 0.000000357 -0.000000134 4 8 -0.000000111 -0.000000022 -0.000000320 5 7 0.000000701 0.000000002 0.000000189 6 7 0.000000947 -0.000000687 0.000000372 7 7 0.000000834 -0.000000556 0.000000267 8 7 -0.000000316 0.000000106 -0.000000091 9 7 -0.000000470 -0.000002028 -0.000001203 10 6 0.000000881 -0.000000872 0.000000256 11 6 0.000000970 0.000000013 0.000000534 12 6 0.000000489 0.000000004 0.000000338 13 6 0.000000115 0.000000481 0.000000139 14 6 -0.000000202 0.000000569 0.000000217 15 6 -0.000000623 0.000000795 -0.000000001 16 6 -0.000000026 0.000000431 0.000000054 17 6 0.000000015 0.000000341 0.000000014 18 6 -0.000000107 -0.000000171 0.000000085 19 6 -0.000000156 -0.000001843 -0.000000786 20 6 -0.000000195 -0.000000453 -0.000000292 21 6 -0.000000061 -0.000000615 -0.000000453 22 6 -0.000000095 -0.000001017 -0.000000539 23 6 -0.000000428 -0.000001244 -0.000000755 24 6 -0.000000518 -0.000001117 -0.000000925 25 6 -0.000000407 -0.000000740 -0.000000519 26 6 0.000000028 0.000000506 0.000000246 27 6 -0.000000179 0.000000342 -0.000000024 28 6 -0.000000303 0.000000507 0.000000168 29 6 -0.000000085 0.000000916 0.000000304 30 6 0.000000103 0.000001095 0.000000482 31 6 0.000000076 0.000000948 0.000000489 32 1 0.000001034 -0.000001131 0.000000102 33 1 0.000000946 0.000000171 0.000000682 34 1 -0.000000236 -0.000000187 0.000000027 35 1 -0.000000039 0.000000973 0.000000388 36 1 0.000000068 0.000000265 0.000000162 37 1 0.000000141 -0.000000430 -0.000000118 38 1 0.000000042 -0.000001166 -0.000000475 39 1 -0.000000607 -0.000001367 -0.000000938 40 1 -0.000000537 -0.000000634 -0.000000577 41 1 -0.000000346 0.000000064 -0.000000182 42 1 -0.000000156 0.000001036 0.000000377 43 1 0.000000184 0.000001392 0.000000733 44 1 0.000000645 0.000000471 0.000000541 45 1 0.000000530 0.000000084 0.000000407 46 1 -0.000000811 0.000000552 -0.000000244 47 1 -0.000000807 0.000001027 -0.000000017 48 1 -0.000000692 0.000001004 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000052 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= -9.05D-11 DEPred=-1.62D-11 R= 5.57D+00 Trust test= 5.57D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00266 0.00303 0.00400 0.00483 Eigenvalues --- 0.00802 0.00946 0.01215 0.01419 0.01628 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02080 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02186 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02239 0.02254 0.02267 0.02301 0.02398 Eigenvalues --- 0.02486 0.02504 0.03118 0.04630 0.04642 Eigenvalues --- 0.04912 0.05106 0.05438 0.05540 0.05582 Eigenvalues --- 0.05737 0.06009 0.06604 0.06724 0.07109 Eigenvalues --- 0.07414 0.08542 0.08560 0.09865 0.12607 Eigenvalues --- 0.14992 0.15558 0.15821 0.15865 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16111 0.16172 0.16867 0.18456 Eigenvalues --- 0.18924 0.19296 0.20774 0.22010 0.22137 Eigenvalues --- 0.22357 0.22951 0.23056 0.23353 0.23849 Eigenvalues --- 0.23993 0.24592 0.24753 0.24850 0.24966 Eigenvalues --- 0.25071 0.25127 0.25809 0.26086 0.26670 Eigenvalues --- 0.27421 0.29276 0.29431 0.29523 0.31115 Eigenvalues --- 0.32468 0.33464 0.34440 0.34483 0.34523 Eigenvalues --- 0.34592 0.34689 0.34818 0.35310 0.35348 Eigenvalues --- 0.35415 0.35445 0.35473 0.35492 0.35607 Eigenvalues --- 0.35696 0.35966 0.36005 0.36368 0.36845 Eigenvalues --- 0.39742 0.40341 0.40960 0.41801 0.42339 Eigenvalues --- 0.42887 0.44189 0.45364 0.45738 0.46543 Eigenvalues --- 0.46733 0.46821 0.47489 0.47543 0.47911 Eigenvalues --- 0.48009 0.48329 0.49137 0.50800 0.51505 Eigenvalues --- 0.52294 0.53728 0.54149 0.56061 0.59247 Eigenvalues --- 0.63432 0.67584 1.25980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.63171476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88603016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -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 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.857516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391262 9.345371 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125434 10.941170 5.939217 7 7 0 2.681414 12.650979 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199821 11.972367 10 6 0 3.039728 11.827381 5.584459 11 6 0 1.459916 12.231523 4.281599 12 6 0 -0.109710 10.439031 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379648 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864020 7.030415 7.772157 19 6 0 2.981160 4.681876 11.262227 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110555 6.362962 10.063670 22 6 0 0.820046 5.787115 10.912869 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265912 5.345691 9.012307 25 6 0 1.325493 5.920945 8.171954 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779462 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884354 6.085016 33 1 0 0.802053 12.632001 3.522973 34 1 0 0.898582 7.980668 5.330048 35 1 0 -2.210881 8.979387 4.143953 36 1 0 -2.733836 7.070018 8.960850 37 1 0 -1.020637 6.776382 10.485667 38 1 0 0.630875 5.739870 11.979840 39 1 0 3.190866 4.948652 8.607872 40 1 0 1.513990 5.969783 7.105393 41 1 0 1.960974 8.672121 2.421675 42 1 0 0.462189 10.806230 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 -0.941693 11.087877 4.836115 45 1 0 -0.251795 10.115162 6.146515 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371431 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884313 5.610103 2.852398 0.000000 6 N 5.938580 5.186278 6.195701 3.086685 1.350502 7 N 7.632993 5.326320 5.677807 4.515634 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141586 9.011319 10.179052 10 C 7.218843 5.844804 6.183265 4.074119 2.083198 11 C 6.596138 4.018785 5.280798 3.826979 1.345691 12 C 4.088690 3.015403 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808668 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932704 4.268573 17 C 1.714640 6.346353 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072237 5.347597 19 C 8.188872 11.582983 12.242195 7.976693 9.179325 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734436 10.829088 6.071574 7.054024 22 C 6.073834 9.959761 11.624500 6.958515 7.964802 23 C 6.764681 10.225741 11.204229 6.763327 8.012107 24 C 6.297185 9.316381 9.898753 5.606888 7.152302 25 C 4.981851 7.997041 8.962370 4.469017 6.128742 26 C 5.267950 2.374890 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650321 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683706 29 C 7.844040 3.617364 2.352948 4.949714 5.155979 30 C 6.931756 2.343705 3.610220 4.799928 4.715109 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006539 6.919781 6.823507 4.796580 3.125392 33 H 6.777091 3.412550 5.102282 4.320596 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040932 6.851017 37 H 4.423467 8.746231 11.360584 6.574166 7.303797 38 H 6.770123 10.822097 12.673288 7.979542 8.812576 39 H 7.122448 9.755141 9.735648 5.795076 7.480445 40 H 4.926393 7.377046 7.952538 3.622073 5.632778 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125421 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150797 2.316421 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772767 2.721227 2.044539 46 H 4.208532 4.651720 5.471336 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962626 48 H 4.611347 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452417 6.445744 0.000000 9 N 9.194400 11.289745 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975614 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376460 10.049191 3.473856 13 C 3.298015 4.422621 2.970500 10.011736 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733582 15 C 5.743614 6.945643 3.172187 10.364937 6.792593 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038452 8.044364 2.306736 7.760533 7.354150 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261082 10.413478 6.486665 1.163211 9.126813 20 C 5.643306 7.882921 2.462904 5.393125 6.869471 21 C 6.555208 8.806953 3.732657 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354863 23 C 7.206991 9.422762 5.089865 2.592215 8.190868 24 C 6.385374 8.562277 4.252121 3.510843 7.373007 25 C 5.552268 7.754823 2.871220 4.833503 6.672310 26 C 4.023631 4.382611 4.427037 11.345406 4.659525 27 C 4.397715 4.502638 5.181925 11.509094 4.787835 28 C 5.483438 5.080327 6.531409 12.822027 5.635262 29 C 6.176049 5.530504 7.208082 13.915279 6.306230 30 C 5.916395 5.428746 6.690540 13.790254 6.208789 31 C 4.909153 4.873852 5.366007 12.571997 5.434676 32 H 2.101058 2.151169 6.370492 9.683299 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057132 1.907290 8.163258 4.409810 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908589 8.932514 3.350790 7.717417 8.207713 37 H 6.921953 9.124835 4.073547 5.635898 8.125330 38 H 8.110263 10.341097 5.835950 3.493201 9.152118 39 H 6.645836 8.713489 4.891964 3.494518 7.515369 40 H 5.142812 7.242342 2.525490 5.647383 6.241199 41 H 4.189121 4.576789 4.923737 10.699357 4.595931 42 H 7.123942 6.257380 8.281096 14.916249 7.131924 43 H 6.713325 6.094523 7.452685 14.704771 6.976019 44 H 3.262763 3.955166 4.085975 10.978899 4.118081 45 H 2.525170 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985267 2.990130 9.638220 6.683543 47 H 6.642760 7.932548 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789560 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972031 8.928026 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478285 21 C 8.386819 6.411882 6.528324 6.146299 6.769061 22 C 9.268957 7.492001 7.594912 7.344598 7.885189 23 C 9.275362 7.683394 7.629003 7.543365 7.934263 24 C 8.393087 6.839696 6.597907 6.599037 6.872930 25 C 7.414603 5.641203 5.342695 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752188 3.588006 2.534612 3.622775 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372144 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601442 4.874308 5.925395 34 H 4.414080 2.665862 1.923668 2.470437 3.065841 35 H 4.906127 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671666 37 H 8.625669 6.564917 6.820672 6.312888 7.046779 38 H 10.104048 8.352754 8.556463 8.275311 8.863567 39 H 8.645983 7.296866 6.939042 7.074733 7.214809 40 H 6.869215 5.155161 4.627067 4.613646 4.791236 41 H 4.047187 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081059 4.701134 5.099706 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979261 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519611 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777433 7.956298 7.073814 8.928134 7.173434 33 H 5.731555 7.623388 7.225589 11.307035 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829009 2.741444 2.729871 4.583054 2.163397 38 H 6.866411 5.069157 4.648098 2.675473 3.408061 39 H 6.187462 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592446 2.152612 41 H 4.888047 7.130818 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139722 5.008930 9.885369 6.130792 45 H 2.556607 3.927212 3.540225 8.132841 4.485805 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482105 4.395359 9.435846 5.582045 48 H 3.436361 5.706854 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077370 9.031163 7.922454 6.712297 27 C 8.698160 9.605358 9.359125 8.136825 7.052818 28 C 10.081410 10.988580 10.717539 9.473055 8.413678 29 C 10.846757 11.853605 11.708625 10.518447 9.377636 30 C 10.332326 11.439330 11.457362 10.361737 9.131692 31 C 8.978972 10.109978 10.189821 9.146875 7.884994 32 H 7.949170 8.401127 8.133672 7.370250 6.859715 33 H 9.105736 10.072901 10.137746 9.239371 8.180788 34 H 5.103186 5.998810 5.846319 4.729876 3.535696 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394870 2.142709 1.084191 41 H 8.247638 9.040207 8.662879 7.388813 6.406131 42 H 11.923823 12.919568 12.745512 11.534627 10.415811 43 H 11.065123 12.224324 12.325103 11.275029 10.012267 44 H 7.095276 8.254013 8.567335 7.791149 6.554780 45 H 5.426145 6.526787 6.825727 6.107329 4.917489 46 H 6.440712 7.428298 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127091 5.814736 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627687 5.616317 6.436177 7.197872 7.207472 33 H 3.174481 3.708106 4.121987 4.109859 3.623782 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340714 9.143882 10.514505 11.166429 10.527508 38 H 10.055690 10.629346 12.014934 12.850695 12.390310 39 H 8.144613 8.173954 9.455466 10.593035 10.578326 40 H 5.893413 6.117277 7.455134 8.467772 8.313755 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937798 4.995694 4.060038 45 H 3.463040 4.490921 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219785 47 H 4.007329 4.726415 5.637025 5.956953 5.402403 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040864 4.990965 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761017 8.544512 5.215982 5.207847 37 H 9.150427 8.404524 9.278447 5.631528 6.818156 38 H 11.044723 9.156197 10.910975 7.022292 8.942661 39 H 9.441128 7.424215 9.518218 5.019145 8.084075 40 H 7.126797 6.495364 7.597745 2.752133 5.630498 41 H 3.369654 5.280608 4.270433 3.172605 4.523829 42 H 3.390749 7.979070 4.876941 6.933497 6.066671 43 H 2.136507 7.995569 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644904 2.556493 45 H 4.109437 4.603040 3.785241 2.558524 3.022955 46 H 4.246895 7.426854 6.270562 2.645871 3.063030 47 H 4.426082 8.601692 6.839902 3.874084 2.512167 48 H 3.062230 7.887433 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804079 10.085920 7.324335 5.425830 42 H 11.096135 12.249478 13.922040 11.567602 9.485604 43 H 9.734721 11.177348 13.144217 11.543630 9.235731 44 H 6.030623 7.107225 9.061289 8.306279 6.113500 45 H 4.832589 5.528725 7.345064 6.678548 4.606691 46 H 5.807080 6.876327 8.453218 6.377309 4.041497 47 H 5.372214 6.965026 8.864998 7.545764 5.158420 48 H 6.703000 8.111939 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538618 0.000000 45 H 4.566525 7.201921 6.089778 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128210 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668916661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000029 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2820 2699. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000082 0.000000683 0.000000399 2 9 0.000000358 0.000001089 0.000000669 3 9 -0.000000419 0.000000323 -0.000000131 4 8 -0.000000097 -0.000000098 -0.000000103 5 7 0.000000601 -0.000000285 0.000000461 6 7 0.000000683 -0.000000512 0.000000157 7 7 0.000001270 -0.000000558 0.000000514 8 7 -0.000000099 0.000000044 -0.000000185 9 7 -0.000000413 -0.000002065 -0.000001150 10 6 0.000000946 -0.000000666 0.000000093 11 6 0.000000883 -0.000000181 0.000000485 12 6 0.000000545 0.000000241 0.000000338 13 6 -0.000000031 0.000000316 0.000000177 14 6 -0.000000180 0.000000604 0.000000156 15 6 -0.000000676 0.000000874 -0.000000013 16 6 -0.000000221 0.000000489 0.000000158 17 6 -0.000000110 0.000000303 0.000000084 18 6 -0.000000172 -0.000000014 -0.000000065 19 6 -0.000000426 -0.000001658 -0.000001029 20 6 -0.000000174 -0.000000485 -0.000000387 21 6 -0.000000051 -0.000000656 -0.000000251 22 6 -0.000000089 -0.000001076 -0.000000520 23 6 -0.000000241 -0.000001345 -0.000000726 24 6 -0.000000435 -0.000001135 -0.000000694 25 6 -0.000000405 -0.000000704 -0.000000588 26 6 -0.000000040 0.000000534 0.000000203 27 6 -0.000000206 0.000000320 0.000000038 28 6 -0.000000315 0.000000575 0.000000041 29 6 -0.000000093 0.000000887 0.000000335 30 6 0.000000079 0.000001081 0.000000584 31 6 0.000000076 0.000000929 0.000000443 32 1 0.000000996 -0.000001152 0.000000101 33 1 0.000000883 0.000000232 0.000000581 34 1 -0.000000159 -0.000000141 -0.000000155 35 1 -0.000000022 0.000000950 0.000000393 36 1 -0.000000001 0.000000283 0.000000117 37 1 0.000000132 -0.000000484 -0.000000117 38 1 0.000000010 -0.000001178 -0.000000509 39 1 -0.000000619 -0.000001320 -0.000000963 40 1 -0.000000498 -0.000000604 -0.000000572 41 1 -0.000000340 0.000000042 -0.000000162 42 1 -0.000000158 0.000001044 0.000000366 43 1 0.000000203 0.000001390 0.000000726 44 1 0.000000652 0.000000475 0.000000619 45 1 0.000000534 0.000000045 0.000000318 46 1 -0.000000779 0.000000535 -0.000000228 47 1 -0.000000779 0.000001041 -0.000000018 48 1 -0.000000686 0.000000985 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000609 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 0.000000035 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= 2.14D-11 DEPred=-1.86D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00307 0.00401 0.00504 Eigenvalues --- 0.00796 0.00943 0.01201 0.01425 0.01626 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02080 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02239 0.02253 0.02267 0.02301 0.02397 Eigenvalues --- 0.02486 0.02504 0.03113 0.04631 0.04638 Eigenvalues --- 0.04890 0.05102 0.05445 0.05539 0.05581 Eigenvalues --- 0.05759 0.05999 0.06592 0.06724 0.07114 Eigenvalues --- 0.07416 0.08537 0.08566 0.09859 0.12605 Eigenvalues --- 0.14986 0.15554 0.15810 0.15862 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16110 0.16175 0.16876 0.18418 Eigenvalues --- 0.18896 0.19306 0.20705 0.22005 0.22095 Eigenvalues --- 0.22333 0.22948 0.23031 0.23362 0.23856 Eigenvalues --- 0.23993 0.24586 0.24749 0.24846 0.24969 Eigenvalues --- 0.25070 0.25130 0.25813 0.26093 0.26655 Eigenvalues --- 0.27412 0.29301 0.29432 0.29524 0.31123 Eigenvalues --- 0.32460 0.33475 0.34426 0.34477 0.34521 Eigenvalues --- 0.34583 0.34689 0.34817 0.35306 0.35346 Eigenvalues --- 0.35414 0.35445 0.35473 0.35492 0.35604 Eigenvalues --- 0.35694 0.35967 0.36022 0.36365 0.36845 Eigenvalues --- 0.39738 0.40326 0.40918 0.41797 0.42337 Eigenvalues --- 0.42869 0.44166 0.45362 0.45717 0.46544 Eigenvalues --- 0.46708 0.46820 0.47487 0.47544 0.47901 Eigenvalues --- 0.48005 0.48342 0.49122 0.50802 0.51450 Eigenvalues --- 0.52243 0.53717 0.54142 0.56078 0.59235 Eigenvalues --- 0.63478 0.67550 1.25957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.20125069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90134521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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D102 0.01325 -0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000023 0.000004 NO Predicted change in Energy=-9.569203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083784 8.428271 4.480475 5 7 0 1.110921 11.214483 5.090746 6 7 0 2.125430 10.941168 5.939232 7 7 0 2.681441 12.650953 4.565652 8 7 0 -0.489314 7.380108 6.492300 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039736 11.827365 5.584471 11 6 0 1.459942 12.231504 4.281589 12 6 0 -0.109708 10.439037 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352520 8.344488 4.379651 15 6 0 -1.369706 7.119357 3.455902 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030416 7.772158 19 6 0 2.981167 4.681888 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362928 10.063666 22 6 0 0.820032 5.787084 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265932 5.345735 9.012311 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974575 28 6 0 1.302953 9.709535 0.659561 29 6 0 0.339073 10.493221 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997226 11.884336 6.085038 33 1 0 0.802091 12.631978 3.522950 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733841 7.070009 8.960848 37 1 0 -1.020669 6.776316 10.485661 38 1 0 0.630848 5.739810 11.979832 39 1 0 3.190900 4.948727 8.607879 40 1 0 1.514021 5.969850 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462181 10.806222 -0.986533 43 1 0 -1.566011 11.471825 0.357066 44 1 0 -0.941687 11.087887 4.836110 45 1 0 -0.251799 10.115170 6.146513 46 1 0 -0.489979 6.497028 3.635541 47 1 0 -2.265062 6.519399 3.637535 48 1 0 -1.371443 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795749 0.000000 5 N 5.446985 3.884319 5.610107 2.852393 0.000000 6 N 5.938579 5.186283 6.195723 3.086689 1.350502 7 N 7.633003 5.326332 5.677803 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699509 13.141581 9.011316 10.179039 10 C 7.218845 5.844814 6.183282 4.074113 2.083198 11 C 6.596152 4.018795 5.280784 3.826962 1.345691 12 C 4.088700 3.015402 5.833692 2.422628 1.446306 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582982 12.242191 7.976690 9.179312 20 C 3.982868 7.642692 9.472002 4.748936 6.060295 21 C 4.699279 8.734450 10.829096 6.071585 7.054046 22 C 6.073834 9.959772 11.624507 6.958524 7.964818 23 C 6.764682 10.225741 11.204226 6.763325 8.012097 24 C 6.297186 9.316371 9.898739 5.606874 7.152267 25 C 4.981853 7.997030 8.962355 4.469000 6.128706 26 C 5.267953 2.374889 3.627073 2.359808 3.018255 27 C 6.424965 3.624380 2.348506 2.650321 3.666055 28 C 7.595394 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715116 31 C 5.611390 1.354436 4.068841 3.688089 3.682703 32 H 8.006537 6.919791 6.823533 4.796578 3.125392 33 H 6.777112 3.412561 5.102248 4.320574 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249598 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746255 11.360602 6.574187 7.303842 38 H 6.770122 10.822114 12.673300 7.979556 8.812605 39 H 7.122450 9.755123 9.735624 5.795052 7.480390 40 H 4.926397 7.377025 7.952512 3.622039 5.632716 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877504 4.504722 2.597775 5.994099 6.125427 43 H 7.374140 2.555514 4.510065 5.769501 5.444256 44 H 4.150816 2.316419 6.159254 3.361929 2.072212 45 H 3.497263 3.846014 6.772769 2.721230 2.044538 46 H 4.208526 4.651718 5.471330 2.630654 5.189883 47 H 3.463544 4.388917 6.572894 3.945771 5.962625 48 H 4.611342 3.467548 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194380 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356711 2.087242 12 C 2.434906 3.603320 3.376461 10.049189 3.473856 13 C 3.298020 4.422617 2.970499 10.011734 4.295824 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743617 6.945637 3.172190 10.364941 6.792593 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038449 8.044369 2.306736 7.760535 7.354148 18 C 5.252659 7.378511 1.378669 6.862472 6.560185 19 C 8.261062 10.413450 6.486665 1.163211 9.126784 20 C 5.643295 7.882909 2.462904 5.393125 6.869455 21 C 6.555223 8.806972 3.732661 4.832392 7.736129 22 C 7.280499 9.532294 4.877858 3.510302 8.354870 23 C 7.206974 9.422738 5.089866 2.592215 8.190842 24 C 6.385330 8.562221 4.252119 3.510843 7.372950 25 C 5.552223 7.754770 2.871217 4.833503 6.672255 26 C 4.023643 4.382611 4.427036 11.345404 4.659534 27 C 4.397733 4.502634 5.181923 11.509090 4.787846 28 C 5.483458 5.080326 6.531408 12.822023 5.635279 29 C 6.176067 5.530510 7.208081 13.915276 6.306248 30 C 5.916410 5.428756 6.690540 13.790252 6.208805 31 C 4.909164 4.873860 5.366007 12.571995 5.434688 32 H 2.101058 2.151168 6.370477 9.683259 1.081943 33 H 3.232411 2.149312 6.169838 12.299594 3.147114 34 H 3.262025 5.057116 1.907288 8.163256 4.409800 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908586 8.932523 3.350790 7.717421 8.207713 37 H 6.921991 9.124883 4.073553 5.635897 8.125371 38 H 8.110287 10.341126 5.835953 3.493201 9.152142 39 H 6.645770 8.713405 4.891959 3.494518 7.515285 40 H 5.142740 7.242259 2.525484 5.647382 6.241115 41 H 4.189139 4.576778 4.923734 10.699353 4.595939 42 H 7.123961 6.257387 8.281095 14.916246 7.131943 43 H 6.713338 6.094538 7.452685 14.704769 6.976036 44 H 3.262761 3.955171 4.085980 10.978901 4.118081 45 H 2.525164 4.187268 2.767046 9.223698 3.752559 46 H 5.647808 6.985256 2.990134 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546409 7.752802 48 H 6.086725 6.954826 4.179228 11.326936 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789571 4.817726 3.915582 4.672538 18 C 6.681033 4.387800 4.270130 3.670766 4.346687 19 C 10.394235 8.972030 8.928025 8.919940 9.263371 20 C 7.400216 5.369017 5.282799 4.933538 5.478285 21 C 8.386842 6.411907 6.528337 6.146303 6.769058 22 C 9.268972 7.492020 7.594922 7.344602 7.885187 23 C 9.275347 7.683395 7.629002 7.543365 7.934266 24 C 8.393043 6.839678 6.597895 6.599035 6.872938 25 C 7.414560 5.641183 5.342681 5.237062 5.562507 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643385 33 H 1.081055 2.858711 3.601431 4.874306 5.925384 34 H 4.414065 2.665862 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154239 36 H 8.131686 5.747490 5.877019 4.951739 5.671660 37 H 8.625718 6.564959 6.820695 6.312896 7.046773 38 H 10.104080 8.352783 8.556479 8.275316 8.863562 39 H 8.645915 7.296834 6.939021 7.074728 7.214820 40 H 6.869145 5.155121 4.627040 4.613640 4.791251 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701134 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907272 9.546596 30 C 5.875444 8.224443 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491722 7.770022 32 H 6.777425 7.956291 7.073800 8.928097 7.173413 33 H 5.731558 7.623405 7.225594 11.307020 8.092836 34 H 2.423436 4.173218 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379930 5.139739 5.008941 9.885372 6.130801 45 H 2.556608 3.927222 3.540233 8.132843 4.485812 46 H 2.766990 4.796156 4.187602 8.573792 5.083956 47 H 2.690425 4.482097 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031162 7.922442 6.712284 27 C 8.698170 9.605366 9.359122 8.136811 7.052803 28 C 10.081419 10.988587 10.717536 9.473042 8.413664 29 C 10.846767 11.853614 11.708623 10.518434 9.377623 30 C 10.332337 11.439339 11.457361 10.361725 9.131680 31 C 8.978984 10.109988 10.189820 9.146864 7.884983 32 H 7.949178 8.401128 8.133639 7.370184 6.859654 33 H 9.105762 10.072920 10.137735 9.239332 8.180750 34 H 5.103196 5.998818 5.846318 4.729863 3.535680 35 H 6.804422 8.074366 8.403194 7.546274 6.171285 36 H 2.932186 4.252796 5.275710 5.288999 4.291962 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388798 6.406116 42 H 11.923833 12.919576 12.745510 11.534614 10.415798 43 H 11.065135 12.224334 12.325103 11.275018 10.012256 44 H 7.095304 8.254036 8.567339 7.791136 6.554766 45 H 5.426173 6.526810 6.825731 6.107314 4.917471 46 H 6.440708 7.428296 7.307535 6.150625 4.920053 47 H 6.779489 7.936278 8.091795 7.127105 5.814750 48 H 7.831960 8.934997 8.935014 7.822216 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627699 5.616334 6.436200 7.197896 7.207492 33 H 3.174464 3.708077 4.121957 4.109838 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340736 9.143902 10.514525 11.166450 10.527530 38 H 10.055706 10.629360 12.014948 12.850710 12.390325 39 H 8.144591 8.173930 9.455443 10.593013 10.578306 40 H 5.893387 6.117249 7.455108 8.467748 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324184 3.653417 4.731941 5.436454 5.219780 47 H 4.007327 4.726412 5.637022 5.956950 5.402400 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990948 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860976 8.761010 8.544533 5.215983 5.207847 37 H 9.150450 8.404560 9.278501 5.631547 6.818164 38 H 11.044739 9.156216 10.911011 7.022304 8.942666 39 H 9.441108 7.424120 9.518154 5.019124 8.084069 40 H 7.126774 6.495274 7.597680 2.752099 5.630491 41 H 3.369654 5.280623 4.270401 3.172604 4.523829 42 H 3.390749 7.979097 4.876920 6.933497 6.066672 43 H 2.136507 7.995589 4.120277 6.556898 4.579150 44 H 2.813146 5.156259 2.673830 3.644905 2.556496 45 H 4.109434 4.603036 3.785246 2.558527 3.022949 46 H 4.246891 7.426852 6.270545 2.645874 3.063030 47 H 4.426081 8.601690 6.839896 3.874086 2.512167 48 H 3.062227 7.887439 5.749498 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804097 10.085933 7.324310 5.425800 42 H 11.096136 12.249499 13.922054 11.567580 9.485581 43 H 9.734725 11.177371 13.144233 11.543610 9.235710 44 H 6.030641 7.107272 9.061322 8.306251 6.113467 45 H 4.832600 5.528771 7.345097 6.678520 4.606653 46 H 5.807075 6.876320 8.453214 6.377324 4.041517 47 H 5.372205 6.965009 8.864986 7.545784 5.158446 48 H 6.702995 8.111936 9.924032 8.087222 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494511 6.390566 6.054324 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557332 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671045388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000019 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1332 709. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000742 0.000000298 2 9 0.000000304 0.000001102 0.000000658 3 9 -0.000000454 0.000000348 -0.000000130 4 8 -0.000000159 -0.000000014 -0.000000215 5 7 0.000000827 -0.000000006 0.000000267 6 7 0.000000800 -0.000000657 0.000000245 7 7 0.000000880 -0.000000464 0.000000231 8 7 -0.000000293 0.000000087 -0.000000039 9 7 -0.000000432 -0.000002051 -0.000001167 10 6 0.000000896 -0.000000932 0.000000331 11 6 0.000000858 -0.000000095 0.000000511 12 6 0.000000525 0.000000098 0.000000363 13 6 0.000000098 0.000000422 0.000000146 14 6 -0.000000193 0.000000608 0.000000197 15 6 -0.000000632 0.000000794 -0.000000016 16 6 -0.000000060 0.000000422 0.000000105 17 6 0.000000036 0.000000307 0.000000057 18 6 -0.000000091 -0.000000118 -0.000000056 19 6 -0.000000278 -0.000001771 -0.000000895 20 6 -0.000000203 -0.000000455 -0.000000313 21 6 -0.000000026 -0.000000636 -0.000000376 22 6 -0.000000079 -0.000001030 -0.000000531 23 6 -0.000000388 -0.000001258 -0.000000768 24 6 -0.000000502 -0.000001129 -0.000000849 25 6 -0.000000388 -0.000000755 -0.000000518 26 6 0.000000017 0.000000514 0.000000232 27 6 -0.000000212 0.000000347 0.000000013 28 6 -0.000000269 0.000000506 0.000000131 29 6 -0.000000107 0.000000916 0.000000306 30 6 0.000000077 0.000001102 0.000000514 31 6 0.000000111 0.000000923 0.000000486 32 1 0.000001071 -0.000001124 0.000000120 33 1 0.000000963 0.000000176 0.000000680 34 1 -0.000000205 -0.000000160 -0.000000069 35 1 -0.000000040 0.000000955 0.000000391 36 1 0.000000038 0.000000269 0.000000165 37 1 0.000000127 -0.000000438 -0.000000119 38 1 0.000000035 -0.000001170 -0.000000497 39 1 -0.000000620 -0.000001349 -0.000000941 40 1 -0.000000529 -0.000000623 -0.000000572 41 1 -0.000000344 0.000000060 -0.000000184 42 1 -0.000000155 0.000001040 0.000000367 43 1 0.000000192 0.000001392 0.000000729 44 1 0.000000646 0.000000457 0.000000565 45 1 0.000000530 0.000000074 0.000000363 46 1 -0.000000810 0.000000548 -0.000000242 47 1 -0.000000803 0.000001030 -0.000000015 48 1 -0.000000692 0.000000997 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000035 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= 4.87D-11 DEPred=-9.57D-12 R=-5.08D+00 Trust test=-5.08D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00399 0.00484 Eigenvalues --- 0.00801 0.00946 0.01214 0.01421 0.01627 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02080 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02186 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02239 0.02254 0.02267 0.02301 0.02398 Eigenvalues --- 0.02486 0.02504 0.03117 0.04631 0.04641 Eigenvalues --- 0.04911 0.05106 0.05439 0.05540 0.05582 Eigenvalues --- 0.05740 0.06011 0.06602 0.06724 0.07111 Eigenvalues --- 0.07415 0.08541 0.08563 0.09867 0.12607 Eigenvalues --- 0.14994 0.15558 0.15820 0.15868 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16111 0.16175 0.16869 0.18463 Eigenvalues --- 0.18926 0.19299 0.20751 0.22010 0.22132 Eigenvalues --- 0.22359 0.22951 0.23056 0.23353 0.23847 Eigenvalues --- 0.23991 0.24588 0.24754 0.24850 0.24967 Eigenvalues --- 0.25070 0.25128 0.25810 0.26092 0.26666 Eigenvalues --- 0.27420 0.29290 0.29429 0.29524 0.31116 Eigenvalues --- 0.32461 0.33469 0.34440 0.34483 0.34523 Eigenvalues --- 0.34592 0.34689 0.34818 0.35310 0.35350 Eigenvalues --- 0.35415 0.35444 0.35473 0.35492 0.35609 Eigenvalues --- 0.35696 0.35965 0.36009 0.36362 0.36853 Eigenvalues --- 0.39742 0.40348 0.40958 0.41801 0.42338 Eigenvalues --- 0.42884 0.44189 0.45364 0.45741 0.46538 Eigenvalues --- 0.46739 0.46821 0.47494 0.47550 0.47911 Eigenvalues --- 0.48012 0.48326 0.49130 0.50799 0.51489 Eigenvalues --- 0.52275 0.53722 0.54143 0.56065 0.59254 Eigenvalues --- 0.63465 0.67576 1.25980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.94318813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88928300D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-7.893695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110914 11.214486 5.090746 6 7 0 2.125434 10.941170 5.939218 7 7 0 2.681417 12.650976 4.565655 8 7 0 -0.489313 7.380101 6.492297 9 7 0 3.766263 4.199822 11.972366 10 6 0 3.039728 11.827379 5.584460 11 6 0 1.459918 12.231521 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981160 4.681877 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110557 6.362959 10.063670 22 6 0 0.820045 5.787113 10.912868 23 6 0 2.016337 5.273737 10.389948 24 6 0 2.265914 5.345695 9.012307 25 6 0 1.325495 5.920949 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884352 6.085019 33 1 0 0.802057 12.631999 3.522971 34 1 0 0.898581 7.980669 5.330049 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020640 6.776376 10.485666 38 1 0 0.630873 5.739864 11.979839 39 1 0 3.190869 4.948659 8.607872 40 1 0 1.513993 5.969789 7.105393 41 1 0 1.960973 8.672120 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357067 44 1 0 -0.941692 11.087878 4.836114 45 1 0 -0.251796 10.115163 6.146515 46 1 0 -0.489970 6.497024 3.635541 47 1 0 -2.265053 6.519392 3.637531 48 1 0 -1.371432 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884314 5.610104 2.852398 0.000000 6 N 5.938579 5.186278 6.195703 3.086686 1.350502 7 N 7.632994 5.326321 5.677806 4.515632 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141586 9.011318 10.179051 10 C 7.218843 5.844805 6.183266 4.074118 2.083198 11 C 6.596139 4.018786 5.280797 3.826977 1.345691 12 C 4.088691 3.015403 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268573 17 C 1.714640 6.346354 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734438 10.829089 6.071574 7.054026 22 C 6.073834 9.959762 11.624501 6.958516 7.964804 23 C 6.764681 10.225741 11.204229 6.763326 8.012106 24 C 6.297185 9.316380 9.898752 5.606887 7.152299 25 C 4.981851 7.997040 8.962368 4.469015 6.128738 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650321 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611386 1.354436 4.068841 3.688089 3.682698 32 H 8.006539 6.919783 6.823510 4.796579 3.125392 33 H 6.777092 3.412551 5.102279 4.320594 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851017 37 H 4.423467 8.746233 11.360586 6.574168 7.303801 38 H 6.770123 10.822099 12.673289 7.979543 8.812578 39 H 7.122448 9.755140 9.735646 5.795074 7.480440 40 H 4.926394 7.377044 7.952536 3.622070 5.632772 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444250 44 H 4.150799 2.316420 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772767 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445743 0.000000 9 N 9.194398 11.289742 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975611 0.000000 11 C 2.203547 1.322380 5.676528 11.356730 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970499 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172188 10.364937 6.792593 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038451 8.044364 2.306736 7.760533 7.354149 18 C 5.252666 7.378515 1.378669 6.862472 6.560193 19 C 8.261079 10.413475 6.486665 1.163211 9.126810 20 C 5.643305 7.882919 2.462904 5.393125 6.869469 21 C 6.555209 8.806954 3.732658 4.832392 7.736116 22 C 7.280490 9.532285 4.877856 3.510303 8.354863 23 C 7.206989 9.422759 5.089865 2.592215 8.190865 24 C 6.385370 8.562272 4.252121 3.510843 7.373001 25 C 5.552264 7.754818 2.871220 4.833503 6.672304 26 C 4.023632 4.382611 4.427037 11.345406 4.659526 27 C 4.397717 4.502638 5.181924 11.509093 4.787836 28 C 5.483440 5.080327 6.531409 12.822026 5.635264 29 C 6.176051 5.530505 7.208082 13.915278 6.306232 30 C 5.916397 5.428747 6.690540 13.790254 6.208791 31 C 4.909154 4.873852 5.366007 12.571996 5.434677 32 H 2.101058 2.151169 6.370491 9.683295 1.081943 33 H 3.232411 2.149312 6.169843 12.299610 3.147114 34 H 3.262027 5.057131 1.907289 8.163258 4.409809 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908588 8.932514 3.350790 7.717418 8.207713 37 H 6.921956 9.124839 4.073548 5.635898 8.125333 38 H 8.110265 10.341099 5.835950 3.493201 9.152120 39 H 6.645830 8.713481 4.891963 3.494518 7.515361 40 H 5.142805 7.242334 2.525490 5.647382 6.241191 41 H 4.189122 4.576787 4.923737 10.699356 4.595931 42 H 7.123943 6.257381 8.281096 14.916249 7.131926 43 H 6.713326 6.094525 7.452685 14.704771 6.976021 44 H 3.262763 3.955167 4.085975 10.978899 4.118081 45 H 2.525169 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985266 2.990131 9.638221 6.683543 47 H 6.642760 7.932547 3.470413 10.546404 7.752804 48 H 6.086719 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394252 8.972031 8.928026 8.919939 9.263367 20 C 7.400220 5.369013 5.282798 4.933538 5.478284 21 C 8.386821 6.411885 6.528325 6.146299 6.769060 22 C 9.268958 7.492003 7.594913 7.344598 7.885189 23 C 9.275360 7.683394 7.629003 7.543365 7.934263 24 C 8.393083 6.839694 6.597906 6.599037 6.872931 25 C 7.414598 5.641201 5.342693 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414079 2.665861 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747479 5.877015 4.951739 5.671665 37 H 8.625673 6.564921 6.820674 6.312888 7.046778 38 H 10.104051 8.352756 8.556464 8.275311 8.863566 39 H 8.645977 7.296863 6.939040 7.074732 7.214810 40 H 6.869209 5.155157 4.627065 4.613646 4.791237 41 H 4.047185 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081059 4.701134 5.099706 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777432 7.956297 7.073812 8.928130 7.173431 33 H 5.731556 7.623389 7.225589 11.307033 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139723 5.008931 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395359 9.435846 5.582045 48 H 3.436361 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077370 9.031163 7.922453 6.712296 27 C 8.698160 9.605359 9.359124 8.136824 7.052816 28 C 10.081410 10.988580 10.717539 9.473054 8.413676 29 C 10.846758 11.853606 11.708625 10.518446 9.377634 30 C 10.332327 11.439331 11.457362 10.361736 9.131690 31 C 8.978973 10.109979 10.189821 9.146874 7.884993 32 H 7.949170 8.401126 8.133668 7.370243 6.859709 33 H 9.105738 10.072903 10.137745 9.239368 8.180784 34 H 5.103186 5.998811 5.846319 4.729875 3.535694 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388811 6.406130 42 H 11.923824 12.919568 12.745512 11.534625 10.415809 43 H 11.065124 12.224325 12.325103 11.275028 10.012266 44 H 7.095278 8.254015 8.567335 7.791148 6.554779 45 H 5.426148 6.526790 6.825727 6.107327 4.917488 46 H 6.440711 7.428297 7.307531 6.150615 4.920043 47 H 6.779497 7.936283 8.091791 7.127092 5.814737 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616318 6.436179 7.197875 7.207474 33 H 3.174480 3.708103 4.121984 4.109857 3.623782 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312449 9.600737 10.033384 9.220695 37 H 8.340716 9.143884 10.514507 11.166431 10.527510 38 H 10.055691 10.629347 12.014935 12.850696 12.390311 39 H 8.144611 8.173952 9.455464 10.593033 10.578324 40 H 5.893411 6.117274 7.455132 8.467770 8.313752 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731945 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040863 4.990963 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761015 8.544514 5.215982 5.207847 37 H 9.150429 8.404527 9.278452 5.631530 6.818156 38 H 11.044725 9.156198 10.910978 7.022293 8.942661 39 H 9.441126 7.424206 9.518212 5.019143 8.084074 40 H 7.126795 6.495356 7.597739 2.752129 5.630497 41 H 3.369654 5.280609 4.270431 3.172605 4.523829 42 H 3.390749 7.979073 4.876939 6.933497 6.066671 43 H 2.136507 7.995571 4.120278 6.556898 4.579148 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022954 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062230 7.887434 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804080 10.085921 7.324332 5.425827 42 H 11.096135 12.249480 13.922041 11.567600 9.485602 43 H 9.734721 11.177351 13.144218 11.543628 9.235729 44 H 6.030624 7.107230 9.061292 8.306276 6.113497 45 H 4.832589 5.528730 7.345067 6.678546 4.606688 46 H 5.807080 6.876326 8.453218 6.377310 4.041499 47 H 5.372214 6.965025 8.864997 7.545765 5.158422 48 H 6.703000 8.111939 9.924034 8.087214 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566525 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390570 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669353579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000029 0.000000698 0.000000371 2 9 0.000000347 0.000001096 0.000000669 3 9 -0.000000427 0.000000325 -0.000000129 4 8 -0.000000123 -0.000000082 -0.000000094 5 7 0.000000656 -0.000000281 0.000000472 6 7 0.000000652 -0.000000480 0.000000099 7 7 0.000001259 -0.000000497 0.000000453 8 7 -0.000000168 0.000000050 -0.000000126 9 7 -0.000000467 -0.000002029 -0.000001199 10 6 0.000000939 -0.000000747 0.000000177 11 6 0.000000861 -0.000000220 0.000000509 12 6 0.000000556 0.000000238 0.000000360 13 6 -0.000000008 0.000000328 0.000000173 14 6 -0.000000187 0.000000632 0.000000151 15 6 -0.000000659 0.000000854 -0.000000019 16 6 -0.000000137 0.000000463 0.000000167 17 6 -0.000000066 0.000000278 0.000000116 18 6 -0.000000139 -0.000000007 -0.000000135 19 6 -0.000000159 -0.000001830 -0.000000788 20 6 -0.000000186 -0.000000489 -0.000000352 21 6 -0.000000057 -0.000000644 -0.000000316 22 6 -0.000000236 -0.000001008 -0.000000472 23 6 -0.000000342 -0.000001279 -0.000000808 24 6 -0.000000421 -0.000001119 -0.000000876 25 6 -0.000000453 -0.000000686 -0.000000586 26 6 -0.000000040 0.000000528 0.000000210 27 6 -0.000000217 0.000000327 0.000000039 28 6 -0.000000296 0.000000558 0.000000052 29 6 -0.000000105 0.000000896 0.000000329 30 6 0.000000073 0.000001087 0.000000572 31 6 0.000000097 0.000000918 0.000000452 32 1 0.000001006 -0.000001137 0.000000095 33 1 0.000000893 0.000000227 0.000000577 34 1 -0.000000156 -0.000000141 -0.000000165 35 1 -0.000000029 0.000000946 0.000000392 36 1 0.000000006 0.000000283 0.000000117 37 1 0.000000137 -0.000000494 -0.000000120 38 1 0.000000023 -0.000001200 -0.000000481 39 1 -0.000000584 -0.000001325 -0.000000947 40 1 -0.000000494 -0.000000596 -0.000000557 41 1 -0.000000335 0.000000042 -0.000000169 42 1 -0.000000157 0.000001043 0.000000366 43 1 0.000000204 0.000001391 0.000000726 44 1 0.000000645 0.000000474 0.000000609 45 1 0.000000531 0.000000047 0.000000313 46 1 -0.000000789 0.000000537 -0.000000231 47 1 -0.000000787 0.000001039 -0.000000015 48 1 -0.000000688 0.000000988 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000042 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= -8.64D-12 DEPred=-7.89D-12 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00514 Eigenvalues --- 0.00795 0.00941 0.01194 0.01428 0.01626 Eigenvalues --- 0.01797 0.01921 0.02042 0.02068 0.02080 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02239 0.02253 0.02267 0.02301 0.02396 Eigenvalues --- 0.02486 0.02504 0.03112 0.04631 0.04639 Eigenvalues --- 0.04882 0.05104 0.05447 0.05540 0.05580 Eigenvalues --- 0.05767 0.05994 0.06584 0.06723 0.07118 Eigenvalues --- 0.07417 0.08538 0.08568 0.09855 0.12611 Eigenvalues --- 0.15004 0.15550 0.15814 0.15867 0.15955 Eigenvalues --- 0.15994 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16019 0.16110 0.16179 0.16878 0.18401 Eigenvalues --- 0.18900 0.19304 0.20722 0.22001 0.22079 Eigenvalues --- 0.22315 0.22949 0.23029 0.23364 0.23855 Eigenvalues --- 0.23990 0.24577 0.24752 0.24847 0.24968 Eigenvalues --- 0.25069 0.25130 0.25815 0.26094 0.26658 Eigenvalues --- 0.27415 0.29310 0.29430 0.29526 0.31123 Eigenvalues --- 0.32457 0.33475 0.34424 0.34476 0.34520 Eigenvalues --- 0.34578 0.34689 0.34817 0.35308 0.35346 Eigenvalues --- 0.35415 0.35444 0.35474 0.35491 0.35606 Eigenvalues --- 0.35694 0.35967 0.36022 0.36358 0.36859 Eigenvalues --- 0.39735 0.40341 0.41013 0.41814 0.42332 Eigenvalues --- 0.42869 0.44157 0.45365 0.45634 0.46527 Eigenvalues --- 0.46717 0.46820 0.47499 0.47545 0.47905 Eigenvalues --- 0.48007 0.48334 0.49107 0.50801 0.51430 Eigenvalues --- 0.52229 0.53710 0.54136 0.56077 0.59240 Eigenvalues --- 0.63507 0.67548 1.25986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.53097927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90143714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 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R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.574896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699205 2 9 0 -1.993400 10.817139 2.790043 3 9 0 2.391247 9.345352 -0.041549 4 8 0 1.083783 8.428272 4.480475 5 7 0 1.110924 11.214482 5.090746 6 7 0 2.125429 10.941169 5.939236 7 7 0 2.681450 12.650944 4.565650 8 7 0 -0.489314 7.380111 6.492301 9 7 0 3.766272 4.199839 11.972366 10 6 0 3.039738 11.827361 5.584476 11 6 0 1.459951 12.231498 4.281585 12 6 0 -0.109708 10.439039 5.114131 13 6 0 -0.053206 9.196324 4.182530 14 6 0 -1.352521 8.344490 4.379652 15 6 0 -1.369709 7.119360 3.455904 16 6 0 -1.475291 7.895663 5.810220 17 6 0 -2.183646 7.277655 8.054277 18 6 0 -0.864022 7.030416 7.772159 19 6 0 2.981168 4.681890 11.262227 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110579 6.362914 10.063664 22 6 0 0.820026 5.787071 10.912863 23 6 0 2.016342 5.273746 10.389948 24 6 0 2.265940 5.345751 9.012313 25 6 0 1.325518 5.921000 8.171962 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284857 1.974574 28 6 0 1.302949 9.709531 0.659559 29 6 0 0.339070 10.493218 0.044140 30 6 0 -0.779468 10.860587 0.785689 31 6 0 -0.891989 10.436123 2.099958 32 1 0 3.997227 11.884331 6.085046 33 1 0 0.802105 12.631970 3.522941 34 1 0 0.898577 7.980674 5.330049 35 1 0 -2.210886 8.979399 4.143960 36 1 0 -2.733843 7.070006 8.960847 37 1 0 -1.020682 6.776291 10.485658 38 1 0 0.630836 5.739786 11.979829 39 1 0 3.190913 4.948754 8.607883 40 1 0 1.514033 5.969876 7.105405 41 1 0 1.960963 8.672111 2.421670 42 1 0 0.462178 10.806218 -0.986535 43 1 0 -1.566013 11.471825 0.357066 44 1 0 -0.941684 11.087891 4.836108 45 1 0 -0.251799 10.115173 6.146512 46 1 0 -0.489983 6.497030 3.635542 47 1 0 -2.265065 6.519403 3.637537 48 1 0 -1.371447 7.427342 2.407505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246564 4.795749 0.000000 5 N 5.446988 3.884320 5.610109 2.852391 0.000000 6 N 5.938579 5.186285 6.195731 3.086691 1.350502 7 N 7.633007 5.326335 5.677803 4.515613 2.192191 8 N 2.556053 5.270878 7.406146 2.760565 4.384920 9 N 9.349232 12.699510 13.141582 9.011317 10.179037 10 C 7.218846 5.844817 6.183289 4.074112 2.083198 11 C 6.596157 4.018798 5.280780 3.826956 1.345691 12 C 4.088704 3.015401 5.833692 2.422628 1.446306 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597500 2.963548 5.059276 16 C 1.737233 4.233784 7.162046 2.932703 4.268572 17 C 1.714640 6.346361 9.526144 4.977155 5.927505 18 C 2.543228 6.358950 8.775519 4.072238 5.347597 19 C 8.188874 11.582983 12.242191 7.976691 9.179310 20 C 3.982869 7.642693 9.472002 4.748936 6.060294 21 C 4.699278 8.734455 10.829100 6.071590 7.054055 22 C 6.073834 9.959776 11.624510 6.958528 7.964826 23 C 6.764683 10.225742 11.204225 6.763325 8.012095 24 C 6.297187 9.316368 9.898734 5.606870 7.152255 25 C 4.981854 7.997027 8.962350 4.468995 6.128694 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666057 28 C 7.595394 4.078195 1.344831 4.035971 4.683713 29 C 7.844043 3.617364 2.352949 4.949714 5.155988 30 C 6.931761 2.343705 3.610221 4.799928 4.715118 31 C 5.611391 1.354436 4.068841 3.688089 3.682704 32 H 8.006537 6.919794 6.823544 4.796577 3.125392 33 H 6.777119 3.412564 5.102236 4.320566 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231535 3.357354 4.114173 36 H 2.448624 7.257278 10.605984 6.040934 6.851029 37 H 4.423465 8.746264 11.360609 6.574195 7.303860 38 H 6.770121 10.822121 12.673306 7.979563 8.812618 39 H 7.122451 9.755117 9.735616 5.795044 7.480371 40 H 4.926398 7.377018 7.952502 3.622027 5.632694 41 H 6.561016 4.513738 2.589565 2.251129 3.782880 42 H 8.877505 4.504722 2.597775 5.994099 6.125430 43 H 7.374142 2.555514 4.510065 5.769501 5.444258 44 H 4.150822 2.316418 6.159254 3.361929 2.072213 45 H 3.497266 3.846012 6.772770 2.721230 2.044538 46 H 4.208524 4.651718 5.471327 2.630655 5.189882 47 H 3.463541 4.388917 6.572892 3.945771 5.962624 48 H 4.611340 3.467548 4.882058 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445728 0.000000 9 N 9.194376 11.289706 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975575 0.000000 11 C 2.203547 1.322380 5.676518 11.356707 2.087242 12 C 2.434906 3.603320 3.376462 10.049190 3.473855 13 C 3.298022 4.422615 2.970499 10.011735 4.295825 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743618 6.945636 3.172191 10.364943 6.792593 16 C 4.717725 6.437402 1.305059 8.894108 5.991218 17 C 6.038448 8.044372 2.306736 7.760535 7.354148 18 C 5.252657 7.378510 1.378669 6.862473 6.560182 19 C 8.261058 10.413443 6.486666 1.163211 9.126776 20 C 5.643292 7.882906 2.462904 5.393126 6.869451 21 C 6.555230 8.806980 3.732662 4.832392 7.736136 22 C 7.280505 9.532301 4.877859 3.510303 8.354875 23 C 7.206970 9.422732 5.089866 2.592215 8.190835 24 C 6.385315 8.562203 4.252118 3.510844 7.372931 25 C 5.552208 7.754752 2.871215 4.833503 6.672236 26 C 4.023648 4.382611 4.427036 11.345404 4.659538 27 C 4.397740 4.502633 5.181923 11.509091 4.787851 28 C 5.483466 5.080327 6.531407 12.822023 5.635285 29 C 6.176074 5.530513 7.208081 13.915276 6.306255 30 C 5.916415 5.428760 6.690540 13.790253 6.208811 31 C 4.909168 4.873862 5.366007 12.571996 5.434692 32 H 2.101058 2.151169 6.370472 9.683249 1.081943 33 H 3.232411 2.149312 6.169837 12.299590 3.147114 34 H 3.262024 5.057110 1.907288 8.163257 4.409796 35 H 5.086765 6.131314 3.322083 10.947810 6.144512 36 H 6.908585 8.932526 3.350790 7.717422 8.207713 37 H 6.922007 9.124902 4.073556 5.635897 8.125387 38 H 8.110299 10.341140 5.835955 3.493201 9.152154 39 H 6.645748 8.713376 4.891958 3.494519 7.515256 40 H 5.142714 7.242230 2.525482 5.647382 6.241084 41 H 4.189146 4.576775 4.923734 10.699353 4.595944 42 H 7.123968 6.257391 8.281095 14.916246 7.131951 43 H 6.713342 6.094543 7.452685 14.704770 6.976042 44 H 3.262760 3.955172 4.085982 10.978903 4.118081 45 H 2.525162 4.187268 2.767047 9.223701 3.752558 46 H 5.647810 6.985253 2.990135 9.638228 6.683540 47 H 6.642761 7.932541 3.470416 10.546411 7.752802 48 H 6.086727 6.954825 4.179229 11.326938 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798796 2.543851 1.566109 0.000000 15 C 5.901074 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214539 4.789575 4.817727 3.915581 4.672536 18 C 6.681034 4.387803 4.270131 3.670766 4.346687 19 C 10.394231 8.972032 8.928026 8.919941 9.263372 20 C 7.400215 5.369019 5.282799 4.933538 5.478285 21 C 8.386852 6.411916 6.528342 6.146305 6.769056 22 C 9.268980 7.492028 7.594927 7.344603 7.885186 23 C 9.275343 7.683396 7.629003 7.543366 7.934267 24 C 8.393029 6.839672 6.597891 6.599034 6.872941 25 C 7.414546 5.641177 5.342676 5.237061 5.562509 26 C 3.319217 2.518462 1.525002 2.538021 2.997933 27 C 3.752171 3.588007 2.534612 3.622774 3.664308 28 C 4.416338 4.729799 3.809706 4.770110 4.655280 29 C 4.715286 5.090103 4.354547 5.125931 5.093425 30 C 4.372148 4.400192 3.851721 4.424444 4.634136 31 C 3.676205 3.114034 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220245 6.637669 7.643385 33 H 1.081055 2.858712 3.601426 4.874304 5.925380 34 H 4.414060 2.665862 1.923668 2.470438 3.065845 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131691 5.747495 5.877020 4.951738 5.671658 37 H 8.625738 6.564976 6.820704 6.312898 7.046770 38 H 10.104094 8.352795 8.556486 8.275318 8.863561 39 H 8.645892 7.296823 6.939014 7.074727 7.214824 40 H 6.869119 5.155106 4.627030 4.613638 4.791256 41 H 4.047163 3.828715 2.726224 3.862668 3.817597 42 H 5.547978 6.138404 5.438438 6.176503 6.056731 43 H 5.013523 5.081058 4.701134 5.099706 5.346521 44 H 2.717201 1.091096 2.189654 2.811296 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091284 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515004 2.171271 1.092979 48 H 5.882934 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774380 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452422 2.425325 25 C 4.161928 3.764120 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519608 7.365542 28 C 6.126829 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992566 8.553403 12.907272 9.546597 30 C 5.875445 8.224445 7.967943 12.730928 9.097448 31 C 4.534337 6.862814 6.616153 11.491723 7.770023 32 H 6.777422 7.956289 7.073796 8.928087 7.173407 33 H 5.731559 7.623411 7.225596 11.307017 8.092836 34 H 2.423436 4.173219 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802843 5.702965 36 H 3.491721 1.080603 2.216027 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627274 9.876286 44 H 3.379933 5.139745 5.008945 9.885374 6.130805 45 H 2.556608 3.927227 3.540236 8.132846 4.485815 46 H 2.766989 4.796154 4.187601 8.573794 5.083956 47 H 2.690425 4.482094 4.395356 9.435852 5.582044 48 H 3.436361 5.706848 5.403198 10.241527 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077383 9.031162 7.922438 6.712280 27 C 8.698174 9.605370 9.359123 8.136807 7.052799 28 C 10.081423 10.988591 10.717537 9.473037 8.413659 29 C 10.846772 11.853618 11.708624 10.518430 9.377619 30 C 10.332342 11.439344 11.457362 10.361722 9.131676 31 C 8.978989 10.109993 10.189821 9.146860 7.884979 32 H 7.949184 8.401131 8.133630 7.370162 6.859633 33 H 9.105773 10.072929 10.137732 9.239319 8.180737 34 H 5.103200 5.998822 5.846318 4.729860 3.535675 35 H 6.804423 8.074368 8.403195 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662875 7.388793 6.406110 42 H 11.923837 12.919580 12.745510 11.534610 10.415794 43 H 11.065140 12.224338 12.325104 11.275015 10.012253 44 H 7.095315 8.254045 8.567342 7.791131 6.554761 45 H 5.426184 6.526819 6.825733 6.107309 4.917465 46 H 6.440706 7.428294 7.307537 6.150628 4.920057 47 H 6.779484 7.936274 8.091796 7.127109 5.814755 48 H 7.831959 8.934996 8.935015 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616341 6.436210 7.197906 7.207499 33 H 3.174458 3.708067 4.121947 4.109831 3.623770 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044013 5.002117 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340744 9.143910 10.514532 11.166458 10.527538 38 H 10.055712 10.629366 12.014954 12.850716 12.390332 39 H 8.144584 8.173922 9.455435 10.593006 10.578299 40 H 5.893378 6.117239 7.455099 8.467740 8.313724 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995690 4.060033 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324183 3.653416 4.731939 5.436452 5.219779 47 H 4.007326 4.726410 5.637021 5.956949 5.402400 48 H 2.666400 3.192197 3.926334 4.232134 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471681 0.000000 33 H 3.117142 4.163190 0.000000 34 H 4.434957 5.040852 4.990942 0.000000 35 H 2.835397 7.123700 4.775463 3.474625 0.000000 36 H 7.860978 8.761008 8.544542 5.215984 5.207847 37 H 9.150459 8.404575 9.278522 5.631554 6.818167 38 H 11.044746 9.156227 10.911026 7.022310 8.942668 39 H 9.441101 7.424088 9.518132 5.019117 8.084067 40 H 7.126766 6.495242 7.597656 2.752087 5.630489 41 H 3.369654 5.280630 4.270390 3.172604 4.523829 42 H 3.390749 7.979107 4.876914 6.933497 6.066672 43 H 2.136507 7.995596 4.120277 6.556897 4.579150 44 H 2.813145 5.156259 2.673833 3.644906 2.556497 45 H 4.109434 4.603034 3.785248 2.558528 3.022948 46 H 4.246891 7.426853 6.270539 2.645875 3.063030 47 H 4.426080 8.601690 6.839893 3.874086 2.512167 48 H 3.062226 7.887441 5.749493 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804104 10.085939 7.324301 5.425789 42 H 11.096136 12.249506 13.922061 11.567572 9.485573 43 H 9.734726 11.177380 13.144240 11.543603 9.235703 44 H 6.030648 7.107290 9.061336 8.306242 6.113455 45 H 4.832604 5.528789 7.345110 6.678510 4.606639 46 H 5.807072 6.876316 8.453211 6.377329 4.041524 47 H 5.372201 6.965001 8.864980 7.545792 5.158456 48 H 6.702993 8.111934 9.924031 8.087226 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566529 7.201921 6.089774 1.771802 0.000000 46 H 3.494509 6.390564 6.054324 4.766697 4.410517 47 H 4.896100 6.869984 5.981359 4.904997 4.824703 48 H 3.557331 5.128205 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670907806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000026 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1696. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1696. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000061 0.000000721 0.000000320 2 9 0.000000293 0.000001101 0.000000660 3 9 -0.000000458 0.000000356 -0.000000133 4 8 -0.000000116 -0.000000027 -0.000000309 5 7 0.000000702 0.000000002 0.000000193 6 7 0.000000941 -0.000000687 0.000000360 7 7 0.000000836 -0.000000552 0.000000268 8 7 -0.000000313 0.000000110 -0.000000113 9 7 -0.000000435 -0.000002049 -0.000001171 10 6 0.000000887 -0.000000872 0.000000262 11 6 0.000000965 0.000000006 0.000000531 12 6 0.000000488 0.000000012 0.000000340 13 6 0.000000112 0.000000475 0.000000139 14 6 -0.000000205 0.000000573 0.000000218 15 6 -0.000000622 0.000000797 0.000000000 16 6 -0.000000027 0.000000438 0.000000044 17 6 -0.000000006 0.000000342 0.000000024 18 6 -0.000000116 -0.000000159 0.000000075 19 6 -0.000000378 -0.000001708 -0.000000986 20 6 -0.000000183 -0.000000461 -0.000000285 21 6 -0.000000027 -0.000000636 -0.000000415 22 6 0.000000050 -0.000001085 -0.000000576 23 6 -0.000000394 -0.000001263 -0.000000727 24 6 -0.000000522 -0.000001137 -0.000000757 25 6 -0.000000374 -0.000000761 -0.000000490 26 6 0.000000025 0.000000509 0.000000245 27 6 -0.000000183 0.000000344 -0.000000021 28 6 -0.000000299 0.000000506 0.000000164 29 6 -0.000000086 0.000000916 0.000000304 30 6 0.000000101 0.000001096 0.000000484 31 6 0.000000080 0.000000942 0.000000492 32 1 0.000001035 -0.000001131 0.000000103 33 1 0.000000946 0.000000171 0.000000683 34 1 -0.000000228 -0.000000185 0.000000016 35 1 -0.000000039 0.000000971 0.000000389 36 1 0.000000063 0.000000263 0.000000165 37 1 0.000000128 -0.000000423 -0.000000115 38 1 0.000000040 -0.000001161 -0.000000505 39 1 -0.000000634 -0.000001354 -0.000000935 40 1 -0.000000536 -0.000000631 -0.000000592 41 1 -0.000000345 0.000000064 -0.000000182 42 1 -0.000000155 0.000001036 0.000000376 43 1 0.000000185 0.000001392 0.000000733 44 1 0.000000646 0.000000471 0.000000542 45 1 0.000000529 0.000000083 0.000000404 46 1 -0.000000811 0.000000551 -0.000000245 47 1 -0.000000806 0.000001028 -0.000000016 48 1 -0.000000692 0.000001004 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000049 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= -4.87D-11 DEPred=-1.57D-11 R= 3.09D+00 Trust test= 3.09D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00400 0.00483 Eigenvalues --- 0.00802 0.00946 0.01215 0.01422 0.01628 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02081 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02240 0.02254 0.02267 0.02301 0.02398 Eigenvalues --- 0.02486 0.02504 0.03118 0.04632 0.04644 Eigenvalues --- 0.04914 0.05107 0.05440 0.05540 0.05583 Eigenvalues --- 0.05736 0.06012 0.06606 0.06722 0.07116 Eigenvalues --- 0.07416 0.08543 0.08562 0.09870 0.12609 Eigenvalues --- 0.15001 0.15559 0.15827 0.15870 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16110 0.16178 0.16871 0.18462 Eigenvalues --- 0.18927 0.19297 0.20781 0.22009 0.22138 Eigenvalues --- 0.22353 0.22952 0.23054 0.23353 0.23850 Eigenvalues --- 0.23987 0.24582 0.24759 0.24850 0.24967 Eigenvalues --- 0.25070 0.25128 0.25811 0.26099 0.26653 Eigenvalues --- 0.27425 0.29298 0.29429 0.29524 0.31116 Eigenvalues --- 0.32477 0.33463 0.34440 0.34483 0.34523 Eigenvalues --- 0.34591 0.34689 0.34819 0.35312 0.35350 Eigenvalues --- 0.35415 0.35446 0.35474 0.35492 0.35611 Eigenvalues --- 0.35696 0.35966 0.36014 0.36368 0.36865 Eigenvalues --- 0.39743 0.40354 0.40993 0.41818 0.42339 Eigenvalues --- 0.42887 0.44199 0.45363 0.45756 0.46529 Eigenvalues --- 0.46733 0.46822 0.47492 0.47543 0.47915 Eigenvalues --- 0.48014 0.48320 0.49131 0.50810 0.51491 Eigenvalues --- 0.52291 0.53727 0.54140 0.56062 0.59248 Eigenvalues --- 0.63479 0.67587 1.26017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.33434819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88695903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11218 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 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D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000032 0.000004 NO Predicted change in Energy=-1.800214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391262 9.345371 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125434 10.941170 5.939217 7 7 0 2.681414 12.650979 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199821 11.972367 10 6 0 3.039728 11.827381 5.584459 11 6 0 1.459916 12.231523 4.281599 12 6 0 -0.109710 10.439031 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379648 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772157 19 6 0 2.981160 4.681876 11.262227 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110555 6.362962 10.063670 22 6 0 0.820046 5.787115 10.912869 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265912 5.345691 9.012307 25 6 0 1.325493 5.920945 8.171954 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779462 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884354 6.085016 33 1 0 0.802054 12.632001 3.522973 34 1 0 0.898582 7.980668 5.330048 35 1 0 -2.210881 8.979388 4.143953 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020638 6.776382 10.485667 38 1 0 0.630875 5.739869 11.979840 39 1 0 3.190866 4.948653 8.607872 40 1 0 1.513990 5.969784 7.105393 41 1 0 1.960974 8.672121 2.421675 42 1 0 0.462189 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 -0.941693 11.087877 4.836115 45 1 0 -0.251795 10.115162 6.146515 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371431 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884313 5.610103 2.852398 0.000000 6 N 5.938580 5.186278 6.195701 3.086685 1.350502 7 N 7.632993 5.326320 5.677807 4.515634 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141587 9.011319 10.179052 10 C 7.218843 5.844804 6.183265 4.074119 2.083198 11 C 6.596138 4.018785 5.280798 3.826979 1.345691 12 C 4.088690 3.015403 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808668 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932704 4.268573 17 C 1.714640 6.346353 9.526146 4.977153 5.927496 18 C 2.543228 6.358945 8.775521 4.072237 5.347597 19 C 8.188872 11.582983 12.242195 7.976693 9.179325 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734436 10.829088 6.071574 7.054024 22 C 6.073834 9.959761 11.624500 6.958515 7.964803 23 C 6.764681 10.225741 11.204229 6.763327 8.012107 24 C 6.297185 9.316381 9.898753 5.606888 7.152302 25 C 4.981851 7.997041 8.962370 4.469017 6.128742 26 C 5.267950 2.374890 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650321 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683706 29 C 7.844040 3.617364 2.352948 4.949714 5.155979 30 C 6.931756 2.343705 3.610220 4.799928 4.715109 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006540 6.919782 6.823508 4.796580 3.125392 33 H 6.777091 3.412550 5.102282 4.320596 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040932 6.851017 37 H 4.423467 8.746231 11.360584 6.574166 7.303797 38 H 6.770123 10.822097 12.673288 7.979542 8.812576 39 H 7.122448 9.755141 9.735648 5.795076 7.480445 40 H 4.926393 7.377046 7.952538 3.622073 5.632778 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125421 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150798 2.316420 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772767 2.721227 2.044539 46 H 4.208532 4.651720 5.471336 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962626 48 H 4.611347 3.467551 4.882063 3.365590 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194400 11.289745 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975614 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376460 10.049191 3.473856 13 C 3.298015 4.422621 2.970500 10.011736 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733582 15 C 5.743614 6.945643 3.172187 10.364937 6.792593 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038452 8.044364 2.306736 7.760533 7.354150 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261082 10.413478 6.486665 1.163211 9.126813 20 C 5.643306 7.882921 2.462904 5.393125 6.869471 21 C 6.555208 8.806953 3.732657 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354863 23 C 7.206991 9.422762 5.089865 2.592215 8.190868 24 C 6.385374 8.562277 4.252121 3.510843 7.373007 25 C 5.552268 7.754823 2.871220 4.833503 6.672309 26 C 4.023631 4.382611 4.427037 11.345406 4.659525 27 C 4.397716 4.502638 5.181925 11.509094 4.787835 28 C 5.483438 5.080327 6.531409 12.822027 5.635262 29 C 6.176049 5.530504 7.208082 13.915279 6.306231 30 C 5.916395 5.428746 6.690540 13.790255 6.208789 31 C 4.909153 4.873852 5.366007 12.571997 5.434676 32 H 2.101058 2.151169 6.370492 9.683299 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057132 1.907290 8.163258 4.409810 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908589 8.932514 3.350790 7.717417 8.207714 37 H 6.921953 9.124835 4.073547 5.635898 8.125330 38 H 8.110263 10.341097 5.835950 3.493201 9.152118 39 H 6.645836 8.713489 4.891964 3.494518 7.515369 40 H 5.142812 7.242342 2.525490 5.647383 6.241198 41 H 4.189121 4.576789 4.923737 10.699357 4.595931 42 H 7.123942 6.257380 8.281096 14.916250 7.131924 43 H 6.713325 6.094523 7.452685 14.704771 6.976020 44 H 3.262763 3.955166 4.085975 10.978899 4.118081 45 H 2.525170 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985267 2.990131 9.638220 6.683543 47 H 6.642760 7.932548 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789560 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972031 8.928027 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478285 21 C 8.386819 6.411883 6.528324 6.146299 6.769061 22 C 9.268957 7.492001 7.594912 7.344598 7.885189 23 C 9.275362 7.683394 7.629003 7.543365 7.934263 24 C 8.393087 6.839696 6.597907 6.599037 6.872930 25 C 7.414602 5.641203 5.342695 5.237065 5.562499 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752188 3.588007 2.534612 3.622775 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372144 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601442 4.874308 5.925395 34 H 4.414080 2.665862 1.923668 2.470437 3.065841 35 H 4.906127 2.736190 2.168901 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671665 37 H 8.625669 6.564918 6.820672 6.312888 7.046779 38 H 10.104048 8.352754 8.556463 8.275311 8.863567 39 H 8.645983 7.296866 6.939042 7.074733 7.214809 40 H 6.869215 5.155161 4.627067 4.613646 4.791236 41 H 4.047187 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081059 4.701134 5.099706 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502844 3.717700 1.403231 22 C 5.979261 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519611 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777433 7.956298 7.073814 8.928134 7.173434 33 H 5.731555 7.623388 7.225589 11.307035 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829009 2.741444 2.729871 4.583054 2.163397 38 H 6.866411 5.069157 4.648098 2.675473 3.408062 39 H 6.187463 5.883544 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139722 5.008930 9.885370 6.130792 45 H 2.556607 3.927212 3.540225 8.132841 4.485806 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482105 4.395359 9.435846 5.582045 48 H 3.436361 5.706854 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077370 9.031163 7.922454 6.712297 27 C 8.698160 9.605358 9.359125 8.136825 7.052818 28 C 10.081410 10.988580 10.717539 9.473055 8.413678 29 C 10.846757 11.853605 11.708625 10.518447 9.377636 30 C 10.332326 11.439330 11.457362 10.361737 9.131691 31 C 8.978972 10.109978 10.189821 9.146875 7.884994 32 H 7.949170 8.401127 8.133672 7.370249 6.859715 33 H 9.105736 10.072902 10.137746 9.239371 8.180788 34 H 5.103186 5.998810 5.846319 4.729876 3.535696 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247638 9.040207 8.662879 7.388813 6.406131 42 H 11.923823 12.919568 12.745512 11.534627 10.415811 43 H 11.065122 12.224324 12.325103 11.275029 10.012267 44 H 7.095276 8.254013 8.567335 7.791149 6.554780 45 H 5.426145 6.526788 6.825727 6.107329 4.917489 46 H 6.440711 7.428298 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127091 5.814736 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627687 5.616317 6.436177 7.197873 7.207472 33 H 3.174481 3.708106 4.121987 4.109859 3.623782 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340714 9.143883 10.514505 11.166429 10.527508 38 H 10.055690 10.629346 12.014934 12.850695 12.390310 39 H 8.144613 8.173954 9.455466 10.593035 10.578326 40 H 5.893413 6.117277 7.455134 8.467772 8.313754 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937798 4.995694 4.060038 45 H 3.463040 4.490921 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219785 47 H 4.007329 4.726415 5.637025 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040864 4.990965 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761017 8.544512 5.215982 5.207847 37 H 9.150427 8.404524 9.278447 5.631528 6.818156 38 H 11.044723 9.156197 10.910976 7.022292 8.942661 39 H 9.441128 7.424215 9.518217 5.019145 8.084075 40 H 7.126797 6.495364 7.597745 2.752132 5.630498 41 H 3.369654 5.280608 4.270433 3.172605 4.523829 42 H 3.390749 7.979071 4.876941 6.933497 6.066671 43 H 2.136507 7.995569 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644904 2.556493 45 H 4.109437 4.603040 3.785241 2.558524 3.022955 46 H 4.246895 7.426853 6.270562 2.645871 3.063030 47 H 4.426082 8.601692 6.839902 3.874084 2.512167 48 H 3.062230 7.887433 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804079 10.085920 7.324335 5.425830 42 H 11.096135 12.249478 13.922040 11.567602 9.485604 43 H 9.734721 11.177349 13.144217 11.543630 9.235731 44 H 6.030623 7.107226 9.061289 8.306279 6.113500 45 H 4.832589 5.528725 7.345065 6.678548 4.606691 46 H 5.807080 6.876327 8.453218 6.377309 4.041498 47 H 5.372214 6.965026 8.864998 7.545764 5.158420 48 H 6.703000 8.111939 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538618 0.000000 45 H 4.566525 7.201921 6.089778 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128210 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668876166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000028 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1508. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000076 0.000000686 0.000000397 2 9 0.000000357 0.000001089 0.000000667 3 9 -0.000000419 0.000000323 -0.000000131 4 8 -0.000000098 -0.000000093 -0.000000105 5 7 0.000000614 -0.000000290 0.000000468 6 7 0.000000673 -0.000000507 0.000000149 7 7 0.000001278 -0.000000551 0.000000510 8 7 -0.000000106 0.000000046 -0.000000174 9 7 -0.000000423 -0.000002058 -0.000001159 10 6 0.000000943 -0.000000672 0.000000097 11 6 0.000000873 -0.000000187 0.000000489 12 6 0.000000549 0.000000243 0.000000340 13 6 -0.000000031 0.000000316 0.000000175 14 6 -0.000000178 0.000000606 0.000000157 15 6 -0.000000676 0.000000871 -0.000000014 16 6 -0.000000214 0.000000480 0.000000167 17 6 -0.000000100 0.000000300 0.000000084 18 6 -0.000000166 -0.000000017 -0.000000074 19 6 -0.000000333 -0.000001715 -0.000000945 20 6 -0.000000176 -0.000000484 -0.000000385 21 6 -0.000000067 -0.000000646 -0.000000269 22 6 -0.000000166 -0.000001041 -0.000000491 23 6 -0.000000250 -0.000001339 -0.000000735 24 6 -0.000000423 -0.000001130 -0.000000783 25 6 -0.000000423 -0.000000693 -0.000000602 26 6 -0.000000038 0.000000533 0.000000202 27 6 -0.000000208 0.000000321 0.000000039 28 6 -0.000000314 0.000000574 0.000000043 29 6 -0.000000094 0.000000888 0.000000334 30 6 0.000000078 0.000001082 0.000000584 31 6 0.000000078 0.000000929 0.000000443 32 1 0.000000997 -0.000001150 0.000000101 33 1 0.000000883 0.000000233 0.000000578 34 1 -0.000000162 -0.000000141 -0.000000152 35 1 -0.000000022 0.000000950 0.000000393 36 1 0.000000001 0.000000285 0.000000115 37 1 0.000000138 -0.000000487 -0.000000119 38 1 0.000000013 -0.000001182 -0.000000499 39 1 -0.000000609 -0.000001325 -0.000000961 40 1 -0.000000498 -0.000000605 -0.000000564 41 1 -0.000000340 0.000000042 -0.000000163 42 1 -0.000000158 0.000001044 0.000000366 43 1 0.000000203 0.000001390 0.000000725 44 1 0.000000652 0.000000474 0.000000619 45 1 0.000000535 0.000000046 0.000000316 46 1 -0.000000780 0.000000536 -0.000000228 47 1 -0.000000780 0.000001040 -0.000000018 48 1 -0.000000686 0.000000985 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000034 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= 2.46D-11 DEPred=-1.80D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00401 0.00504 Eigenvalues --- 0.00796 0.00943 0.01201 0.01428 0.01626 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02080 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02240 0.02253 0.02267 0.02301 0.02397 Eigenvalues --- 0.02486 0.02504 0.03114 0.04632 0.04640 Eigenvalues --- 0.04892 0.05103 0.05447 0.05539 0.05581 Eigenvalues --- 0.05758 0.06002 0.06594 0.06722 0.07120 Eigenvalues --- 0.07418 0.08538 0.08569 0.09863 0.12608 Eigenvalues --- 0.14993 0.15554 0.15817 0.15869 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16109 0.16181 0.16880 0.18425 Eigenvalues --- 0.18903 0.19306 0.20713 0.22005 0.22095 Eigenvalues --- 0.22328 0.22951 0.23029 0.23362 0.23857 Eigenvalues --- 0.23987 0.24577 0.24755 0.24846 0.24969 Eigenvalues --- 0.25069 0.25130 0.25815 0.26104 0.26642 Eigenvalues --- 0.27415 0.29321 0.29430 0.29526 0.31124 Eigenvalues --- 0.32467 0.33473 0.34428 0.34477 0.34521 Eigenvalues --- 0.34582 0.34688 0.34818 0.35309 0.35347 Eigenvalues --- 0.35415 0.35445 0.35474 0.35492 0.35608 Eigenvalues --- 0.35693 0.35967 0.36030 0.36364 0.36868 Eigenvalues --- 0.39738 0.40340 0.40996 0.41819 0.42335 Eigenvalues --- 0.42870 0.44176 0.45364 0.45671 0.46532 Eigenvalues --- 0.46712 0.46820 0.47493 0.47540 0.47904 Eigenvalues --- 0.48008 0.48337 0.49110 0.50814 0.51432 Eigenvalues --- 0.52241 0.53716 0.54132 0.56079 0.59235 Eigenvalues --- 0.63526 0.67553 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.15031541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90268229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00001 -0.00001 -1.55477 D15 2.58225 -0.00000 0.00000 -0.00001 -0.00001 2.58224 D16 0.54377 -0.00000 0.00000 -0.00001 -0.00001 0.54376 D17 1.55442 -0.00000 0.00000 -0.00002 -0.00002 1.55440 D18 -0.59176 -0.00000 0.00000 -0.00002 -0.00002 -0.59177 D19 -2.63023 -0.00000 0.00000 -0.00002 -0.00002 -2.63025 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000023 0.000004 NO Predicted change in Energy=-9.480813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083784 8.428270 4.480475 5 7 0 1.110921 11.214482 5.090747 6 7 0 2.125430 10.941168 5.939232 7 7 0 2.681441 12.650952 4.565652 8 7 0 -0.489314 7.380108 6.492300 9 7 0 3.766271 4.199836 11.972366 10 6 0 3.039736 11.827365 5.584472 11 6 0 1.459942 12.231504 4.281589 12 6 0 -0.109708 10.439037 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352520 8.344488 4.379651 15 6 0 -1.369706 7.119357 3.455902 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681888 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362928 10.063666 22 6 0 0.820032 5.787085 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265932 5.345735 9.012311 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974575 28 6 0 1.302952 9.709535 0.659561 29 6 0 0.339073 10.493221 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997226 11.884336 6.085039 33 1 0 0.802092 12.631977 3.522950 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733841 7.070009 8.960848 37 1 0 -1.020669 6.776316 10.485661 38 1 0 0.630848 5.739811 11.979832 39 1 0 3.190900 4.948727 8.607879 40 1 0 1.514021 5.969850 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462181 10.806222 -0.986533 43 1 0 -1.566011 11.471825 0.357066 44 1 0 -0.941686 11.087887 4.836110 45 1 0 -0.251799 10.115169 6.146513 46 1 0 -0.489980 6.497028 3.635541 47 1 0 -2.265062 6.519399 3.637535 48 1 0 -1.371443 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795749 0.000000 5 N 5.446985 3.884319 5.610107 2.852393 0.000000 6 N 5.938579 5.186283 6.195723 3.086689 1.350502 7 N 7.633003 5.326332 5.677803 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699509 13.141582 9.011316 10.179039 10 C 7.218845 5.844814 6.183282 4.074113 2.083198 11 C 6.596152 4.018795 5.280784 3.826962 1.345691 12 C 4.088701 3.015402 5.833692 2.422628 1.446306 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582983 12.242191 7.976691 9.179312 20 C 3.982868 7.642692 9.472002 4.748936 6.060294 21 C 4.699278 8.734449 10.829096 6.071585 7.054045 22 C 6.073834 9.959772 11.624507 6.958524 7.964817 23 C 6.764682 10.225741 11.204226 6.763325 8.012096 24 C 6.297186 9.316371 9.898739 5.606874 7.152267 25 C 4.981853 7.997030 8.962355 4.469001 6.128706 26 C 5.267953 2.374889 3.627073 2.359808 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595394 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715116 31 C 5.611390 1.354436 4.068841 3.688089 3.682703 32 H 8.006537 6.919791 6.823534 4.796577 3.125392 33 H 6.777112 3.412561 5.102247 4.320574 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746255 11.360602 6.574186 7.303841 38 H 6.770122 10.822114 12.673300 7.979556 8.812605 39 H 7.122450 9.755123 9.735624 5.795052 7.480390 40 H 4.926397 7.377025 7.952512 3.622039 5.632716 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877505 4.504722 2.597775 5.994099 6.125428 43 H 7.374141 2.555514 4.510065 5.769501 5.444256 44 H 4.150816 2.316419 6.159254 3.361929 2.072212 45 H 3.497263 3.846014 6.772769 2.721230 2.044538 46 H 4.208526 4.651718 5.471330 2.630654 5.189883 47 H 3.463544 4.388917 6.572894 3.945771 5.962625 48 H 4.611342 3.467548 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194380 11.289713 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975582 0.000000 11 C 2.203547 1.322380 5.676520 11.356711 2.087242 12 C 2.434906 3.603320 3.376461 10.049189 3.473855 13 C 3.298020 4.422617 2.970499 10.011734 4.295824 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743617 6.945637 3.172190 10.364941 6.792593 16 C 4.717726 6.437403 1.305059 8.894107 5.991220 17 C 6.038448 8.044369 2.306736 7.760535 7.354148 18 C 5.252659 7.378511 1.378669 6.862473 6.560184 19 C 8.261062 10.413449 6.486665 1.163211 9.126783 20 C 5.643294 7.882908 2.462904 5.393126 6.869454 21 C 6.555222 8.806971 3.732661 4.832392 7.736129 22 C 7.280498 9.532294 4.877858 3.510303 8.354869 23 C 7.206973 9.422737 5.089866 2.592215 8.190841 24 C 6.385329 8.562221 4.252119 3.510844 7.372949 25 C 5.552223 7.754770 2.871217 4.833503 6.672254 26 C 4.023643 4.382611 4.427036 11.345404 4.659534 27 C 4.397733 4.502634 5.181923 11.509090 4.787847 28 C 5.483458 5.080326 6.531408 12.822023 5.635279 29 C 6.176068 5.530510 7.208081 13.915276 6.306249 30 C 5.916410 5.428757 6.690540 13.790252 6.208806 31 C 4.909165 4.873860 5.366007 12.571995 5.434688 32 H 2.101058 2.151168 6.370476 9.683258 1.081943 33 H 3.232411 2.149312 6.169838 12.299593 3.147114 34 H 3.262025 5.057116 1.907288 8.163257 4.409799 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908585 8.932523 3.350790 7.717421 8.207712 37 H 6.921990 9.124882 4.073553 5.635897 8.125370 38 H 8.110286 10.341125 5.835953 3.493201 9.152141 39 H 6.645770 8.713405 4.891960 3.494518 7.515285 40 H 5.142740 7.242259 2.525484 5.647382 6.241114 41 H 4.189139 4.576777 4.923734 10.699353 4.595939 42 H 7.123961 6.257388 8.281095 14.916246 7.131944 43 H 6.713338 6.094538 7.452685 14.704769 6.976036 44 H 3.262761 3.955171 4.085980 10.978901 4.118081 45 H 2.525164 4.187268 2.767046 9.223699 3.752559 46 H 5.647808 6.985256 2.990134 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086725 6.954826 4.179228 11.326936 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789571 4.817726 3.915582 4.672538 18 C 6.681033 4.387800 4.270130 3.670766 4.346687 19 C 10.394235 8.972030 8.928025 8.919940 9.263371 20 C 7.400215 5.369017 5.282799 4.933538 5.478286 21 C 8.386841 6.411906 6.528336 6.146303 6.769058 22 C 9.268972 7.492020 7.594922 7.344602 7.885187 23 C 9.275346 7.683395 7.629002 7.543365 7.934267 24 C 8.393043 6.839678 6.597895 6.599035 6.872938 25 C 7.414560 5.641183 5.342681 5.237062 5.562507 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643385 33 H 1.081055 2.858711 3.601430 4.874306 5.925384 34 H 4.414065 2.665861 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154239 36 H 8.131686 5.747490 5.877019 4.951739 5.671660 37 H 8.625718 6.564959 6.820695 6.312895 7.046773 38 H 10.104080 8.352783 8.556479 8.275316 8.863563 39 H 8.645915 7.296834 6.939021 7.074728 7.214820 40 H 6.869144 5.155121 4.627040 4.613640 4.791251 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701134 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299526 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774380 2.452350 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452422 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550309 10.519608 7.365542 28 C 6.126830 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992565 8.553402 12.907272 9.546596 30 C 5.875444 8.224443 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491722 7.770022 32 H 6.777425 7.956291 7.073800 8.928096 7.173412 33 H 5.731558 7.623405 7.225594 11.307020 8.092835 34 H 2.423436 4.173218 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627274 9.876285 44 H 3.379930 5.139739 5.008941 9.885372 6.130801 45 H 2.556608 3.927222 3.540233 8.132843 4.485812 46 H 2.766990 4.796156 4.187602 8.573793 5.083956 47 H 2.690425 4.482097 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031162 7.922442 6.712284 27 C 8.698170 9.605366 9.359122 8.136811 7.052804 28 C 10.081419 10.988587 10.717536 9.473042 8.413664 29 C 10.846767 11.853614 11.708623 10.518434 9.377623 30 C 10.332337 11.439339 11.457361 10.361725 9.131680 31 C 8.978984 10.109988 10.189820 9.146864 7.884983 32 H 7.949177 8.401127 8.133638 7.370183 6.859654 33 H 9.105762 10.072920 10.137734 9.239332 8.180750 34 H 5.103196 5.998818 5.846318 4.729863 3.535681 35 H 6.804422 8.074366 8.403194 7.546274 6.171285 36 H 2.932185 4.252796 5.275710 5.288999 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388798 6.406116 42 H 11.923833 12.919576 12.745510 11.534614 10.415798 43 H 11.065135 12.224334 12.325103 11.275018 10.012256 44 H 7.095304 8.254036 8.567339 7.791136 6.554766 45 H 5.426172 6.526810 6.825730 6.107314 4.917471 46 H 6.440708 7.428296 7.307536 6.150625 4.920053 47 H 6.779489 7.936278 8.091795 7.127105 5.814750 48 H 7.831960 8.934997 8.935014 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627700 5.616334 6.436201 7.197897 7.207492 33 H 3.174464 3.708076 4.121957 4.109838 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340736 9.143902 10.514524 11.166449 10.527530 38 H 10.055705 10.629360 12.014948 12.850710 12.390325 39 H 8.144591 8.173930 9.455443 10.593013 10.578306 40 H 5.893387 6.117250 7.455108 8.467748 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324184 3.653417 4.731941 5.436454 5.219780 47 H 4.007327 4.726412 5.637022 5.956950 5.402400 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990947 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860976 8.761009 8.544534 5.215983 5.207847 37 H 9.150450 8.404559 9.278500 5.631547 6.818164 38 H 11.044739 9.156215 10.911010 7.022304 8.942666 39 H 9.441108 7.424120 9.518154 5.019124 8.084069 40 H 7.126774 6.495274 7.597680 2.752099 5.630491 41 H 3.369654 5.280623 4.270401 3.172604 4.523829 42 H 3.390749 7.979097 4.876920 6.933497 6.066672 43 H 2.136507 7.995589 4.120277 6.556898 4.579150 44 H 2.813146 5.156259 2.673830 3.644905 2.556496 45 H 4.109434 4.603036 3.785246 2.558527 3.022949 46 H 4.246891 7.426852 6.270544 2.645874 3.063030 47 H 4.426081 8.601690 6.839896 3.874086 2.512167 48 H 3.062227 7.887439 5.749498 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804096 10.085933 7.324310 5.425800 42 H 11.096136 12.249498 13.922054 11.567580 9.485581 43 H 9.734725 11.177371 13.144233 11.543610 9.235710 44 H 6.030641 7.107272 9.061322 8.306251 6.113467 45 H 4.832600 5.528771 7.345097 6.678520 4.606654 46 H 5.807075 6.876320 8.453214 6.377324 4.041517 47 H 5.372205 6.965009 8.864986 7.545785 5.158446 48 H 6.702995 8.111936 9.924032 8.087223 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996110 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494511 6.390566 6.054324 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557332 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670975033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000019 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3464 3389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3054 2486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000741 0.000000298 2 9 0.000000304 0.000001102 0.000000660 3 9 -0.000000455 0.000000349 -0.000000128 4 8 -0.000000158 -0.000000018 -0.000000213 5 7 0.000000816 -0.000000001 0.000000259 6 7 0.000000813 -0.000000663 0.000000256 7 7 0.000000868 -0.000000474 0.000000236 8 7 -0.000000286 0.000000084 -0.000000045 9 7 -0.000000419 -0.000002060 -0.000001155 10 6 0.000000900 -0.000000923 0.000000325 11 6 0.000000872 -0.000000084 0.000000505 12 6 0.000000517 0.000000095 0.000000362 13 6 0.000000098 0.000000417 0.000000148 14 6 -0.000000193 0.000000608 0.000000196 15 6 -0.000000631 0.000000796 -0.000000016 16 6 -0.000000067 0.000000432 0.000000095 17 6 0.000000029 0.000000308 0.000000057 18 6 -0.000000096 -0.000000115 -0.000000048 19 6 -0.000000372 -0.000001712 -0.000000980 20 6 -0.000000201 -0.000000456 -0.000000314 21 6 -0.000000015 -0.000000643 -0.000000357 22 6 -0.000000006 -0.000001064 -0.000000558 23 6 -0.000000370 -0.000001268 -0.000000752 24 6 -0.000000512 -0.000001136 -0.000000764 25 6 -0.000000370 -0.000000765 -0.000000509 26 6 0.000000015 0.000000515 0.000000234 27 6 -0.000000210 0.000000346 0.000000010 28 6 -0.000000269 0.000000507 0.000000130 29 6 -0.000000106 0.000000916 0.000000307 30 6 0.000000079 0.000001101 0.000000512 31 6 0.000000108 0.000000923 0.000000485 32 1 0.000001069 -0.000001126 0.000000120 33 1 0.000000964 0.000000173 0.000000683 34 1 -0.000000203 -0.000000160 -0.000000071 35 1 -0.000000041 0.000000955 0.000000391 36 1 0.000000038 0.000000268 0.000000166 37 1 0.000000120 -0.000000435 -0.000000119 38 1 0.000000030 -0.000001167 -0.000000507 39 1 -0.000000630 -0.000001344 -0.000000944 40 1 -0.000000530 -0.000000622 -0.000000580 41 1 -0.000000344 0.000000060 -0.000000184 42 1 -0.000000155 0.000001040 0.000000368 43 1 0.000000192 0.000001392 0.000000730 44 1 0.000000645 0.000000459 0.000000564 45 1 0.000000529 0.000000073 0.000000366 46 1 -0.000000809 0.000000547 -0.000000242 47 1 -0.000000802 0.000001031 -0.000000014 48 1 -0.000000691 0.000000998 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000034 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= 1.36D-12 DEPred=-9.48D-12 R=-1.44D-01 Trust test=-1.44D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00399 0.00484 Eigenvalues --- 0.00801 0.00946 0.01214 0.01423 0.01627 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02081 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02241 0.02254 0.02267 0.02301 0.02398 Eigenvalues --- 0.02486 0.02504 0.03118 0.04633 0.04643 Eigenvalues --- 0.04912 0.05107 0.05441 0.05540 0.05583 Eigenvalues --- 0.05739 0.06014 0.06605 0.06721 0.07117 Eigenvalues --- 0.07418 0.08542 0.08565 0.09871 0.12609 Eigenvalues --- 0.15003 0.15559 0.15826 0.15873 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16110 0.16179 0.16874 0.18469 Eigenvalues --- 0.18930 0.19299 0.20759 0.22009 0.22133 Eigenvalues --- 0.22355 0.22953 0.23056 0.23353 0.23849 Eigenvalues --- 0.23987 0.24579 0.24760 0.24850 0.24968 Eigenvalues --- 0.25069 0.25128 0.25812 0.26103 0.26649 Eigenvalues --- 0.27425 0.29312 0.29427 0.29525 0.31119 Eigenvalues --- 0.32469 0.33466 0.34440 0.34483 0.34522 Eigenvalues --- 0.34592 0.34688 0.34819 0.35312 0.35352 Eigenvalues --- 0.35415 0.35446 0.35474 0.35492 0.35613 Eigenvalues --- 0.35695 0.35965 0.36017 0.36362 0.36876 Eigenvalues --- 0.39741 0.40360 0.40983 0.41815 0.42339 Eigenvalues --- 0.42884 0.44199 0.45364 0.45751 0.46534 Eigenvalues --- 0.46738 0.46822 0.47497 0.47550 0.47913 Eigenvalues --- 0.48017 0.48323 0.49130 0.50809 0.51475 Eigenvalues --- 0.52276 0.53721 0.54134 0.56066 0.59254 Eigenvalues --- 0.63507 0.67580 1.26010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.93798083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89001605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 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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 0.000021 0.000004 NO Predicted change in Energy=-7.993123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110914 11.214486 5.090746 6 7 0 2.125434 10.941170 5.939218 7 7 0 2.681417 12.650976 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199822 11.972366 10 6 0 3.039728 11.827379 5.584460 11 6 0 1.459918 12.231521 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981160 4.681877 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110557 6.362959 10.063670 22 6 0 0.820045 5.787113 10.912868 23 6 0 2.016336 5.273737 10.389948 24 6 0 2.265914 5.345694 9.012307 25 6 0 1.325495 5.920948 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884352 6.085018 33 1 0 0.802057 12.631999 3.522971 34 1 0 0.898581 7.980669 5.330049 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020640 6.776377 10.485667 38 1 0 0.630873 5.739864 11.979840 39 1 0 3.190868 4.948658 8.607872 40 1 0 1.513993 5.969789 7.105393 41 1 0 1.960973 8.672120 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357067 44 1 0 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6.346354 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179324 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734437 10.829089 6.071574 7.054026 22 C 6.073834 9.959762 11.624501 6.958516 7.964804 23 C 6.764681 10.225741 11.204229 6.763326 8.012106 24 C 6.297185 9.316380 9.898752 5.606887 7.152299 25 C 4.981851 7.997040 8.962368 4.469015 6.128739 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650321 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611386 1.354436 4.068841 3.688089 3.682698 32 H 8.006539 6.919782 6.823510 4.796580 3.125392 33 H 6.777092 3.412551 5.102279 4.320594 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851017 37 H 4.423467 8.746233 11.360586 6.574168 7.303801 38 H 6.770123 10.822099 12.673289 7.979543 8.812578 39 H 7.122448 9.755140 9.735646 5.795074 7.480440 40 H 4.926394 7.377044 7.952536 3.622070 5.632773 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444250 44 H 4.150799 2.316420 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445743 0.000000 9 N 9.194399 11.289742 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975611 0.000000 11 C 2.203547 1.322380 5.676528 11.356731 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970500 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172187 10.364937 6.792593 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038452 8.044364 2.306736 7.760533 7.354150 18 C 5.252666 7.378516 1.378669 6.862472 6.560193 19 C 8.261080 10.413476 6.486665 1.163211 9.126810 20 C 5.643305 7.882919 2.462904 5.393125 6.869469 21 C 6.555209 8.806954 3.732658 4.832392 7.736116 22 C 7.280490 9.532285 4.877856 3.510303 8.354864 23 C 7.206990 9.422759 5.089865 2.592215 8.190865 24 C 6.385370 8.562272 4.252121 3.510843 7.373002 25 C 5.552264 7.754818 2.871220 4.833503 6.672305 26 C 4.023632 4.382611 4.427037 11.345406 4.659526 27 C 4.397717 4.502638 5.181924 11.509093 4.787836 28 C 5.483440 5.080327 6.531409 12.822026 5.635264 29 C 6.176051 5.530505 7.208082 13.915279 6.306232 30 C 5.916397 5.428747 6.690540 13.790254 6.208791 31 C 4.909154 4.873852 5.366007 12.571997 5.434677 32 H 2.101058 2.151169 6.370491 9.683295 1.081943 33 H 3.232411 2.149312 6.169843 12.299610 3.147114 34 H 3.262027 5.057131 1.907289 8.163258 4.409809 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908588 8.932514 3.350790 7.717418 8.207713 37 H 6.921956 9.124839 4.073548 5.635898 8.125333 38 H 8.110265 10.341099 5.835950 3.493201 9.152120 39 H 6.645830 8.713482 4.891963 3.494518 7.515362 40 H 5.142806 7.242335 2.525490 5.647383 6.241191 41 H 4.189122 4.576788 4.923737 10.699356 4.595931 42 H 7.123943 6.257381 8.281096 14.916249 7.131926 43 H 6.713326 6.094525 7.452685 14.704771 6.976021 44 H 3.262763 3.955167 4.085975 10.978900 4.118081 45 H 2.525169 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985266 2.990131 9.638221 6.683543 47 H 6.642760 7.932547 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394252 8.972031 8.928026 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478284 21 C 8.386821 6.411885 6.528325 6.146299 6.769060 22 C 9.268958 7.492003 7.594913 7.344598 7.885189 23 C 9.275360 7.683395 7.629003 7.543365 7.934263 24 C 8.393083 6.839694 6.597906 6.599037 6.872931 25 C 7.414599 5.641201 5.342693 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414079 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747479 5.877015 4.951739 5.671665 37 H 8.625673 6.564921 6.820674 6.312888 7.046778 38 H 10.104051 8.352756 8.556464 8.275311 8.863566 39 H 8.645978 7.296864 6.939040 7.074733 7.214810 40 H 6.869209 5.155158 4.627065 4.613646 4.791237 41 H 4.047185 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081059 4.701134 5.099706 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777432 7.956297 7.073813 8.928131 7.173432 33 H 5.731556 7.623389 7.225589 11.307034 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139723 5.008931 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395359 9.435846 5.582044 48 H 3.436361 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077370 9.031163 7.922453 6.712296 27 C 8.698160 9.605359 9.359124 8.136824 7.052817 28 C 10.081410 10.988580 10.717539 9.473054 8.413677 29 C 10.846758 11.853606 11.708625 10.518446 9.377635 30 C 10.332327 11.439331 11.457362 10.361736 9.131690 31 C 8.978973 10.109979 10.189821 9.146874 7.884993 32 H 7.949170 8.401126 8.133669 7.370244 6.859710 33 H 9.105738 10.072903 10.137745 9.239368 8.180785 34 H 5.103186 5.998811 5.846319 4.729875 3.535694 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388811 6.406130 42 H 11.923824 12.919568 12.745512 11.534625 10.415810 43 H 11.065123 12.224325 12.325103 11.275028 10.012266 44 H 7.095278 8.254015 8.567335 7.791148 6.554779 45 H 5.426148 6.526790 6.825727 6.107328 4.917488 46 H 6.440711 7.428297 7.307531 6.150615 4.920043 47 H 6.779497 7.936283 8.091791 7.127092 5.814737 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616318 6.436179 7.197875 7.207474 33 H 3.174480 3.708104 4.121985 4.109857 3.623782 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312449 9.600737 10.033384 9.220695 37 H 8.340716 9.143884 10.514507 11.166431 10.527510 38 H 10.055691 10.629347 12.014935 12.850696 12.390311 39 H 8.144611 8.173952 9.455464 10.593033 10.578325 40 H 5.893411 6.117275 7.455132 8.467770 8.313753 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731945 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040863 4.990964 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761015 8.544513 5.215982 5.207847 37 H 9.150429 8.404527 9.278452 5.631530 6.818156 38 H 11.044725 9.156198 10.910978 7.022293 8.942661 39 H 9.441126 7.424207 9.518212 5.019143 8.084074 40 H 7.126795 6.495356 7.597739 2.752130 5.630497 41 H 3.369654 5.280609 4.270431 3.172605 4.523829 42 H 3.390749 7.979073 4.876939 6.933497 6.066671 43 H 2.136507 7.995571 4.120278 6.556898 4.579148 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022954 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062230 7.887434 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804080 10.085921 7.324333 5.425828 42 H 11.096135 12.249480 13.922041 11.567600 9.485602 43 H 9.734721 11.177350 13.144218 11.543628 9.235729 44 H 6.030624 7.107229 9.061292 8.306276 6.113497 45 H 4.832589 5.528729 7.345067 6.678546 4.606689 46 H 5.807080 6.876326 8.453218 6.377310 4.041499 47 H 5.372214 6.965025 8.864997 7.545765 5.158422 48 H 6.703000 8.111939 9.924034 8.087214 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566525 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390570 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669231057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2586 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000050 0.000000695 0.000000367 2 9 0.000000348 0.000001096 0.000000667 3 9 -0.000000425 0.000000325 -0.000000130 4 8 -0.000000125 -0.000000078 -0.000000096 5 7 0.000000669 -0.000000277 0.000000474 6 7 0.000000643 -0.000000476 0.000000092 7 7 0.000001262 -0.000000485 0.000000441 8 7 -0.000000161 0.000000068 -0.000000172 9 7 -0.000000382 -0.000002081 -0.000001122 10 6 0.000000937 -0.000000762 0.000000189 11 6 0.000000848 -0.000000231 0.000000515 12 6 0.000000560 0.000000240 0.000000361 13 6 -0.000000012 0.000000332 0.000000170 14 6 -0.000000187 0.000000631 0.000000162 15 6 -0.000000660 0.000000853 -0.000000018 16 6 -0.000000152 0.000000460 0.000000167 17 6 -0.000000100 0.000000288 0.000000113 18 6 -0.000000159 -0.000000007 -0.000000128 19 6 -0.000000578 -0.000001574 -0.000001166 20 6 -0.000000181 -0.000000486 -0.000000364 21 6 -0.000000042 -0.000000668 -0.000000206 22 6 0.000000008 -0.000001117 -0.000000554 23 6 -0.000000189 -0.000001371 -0.000000672 24 6 -0.000000451 -0.000001144 -0.000000600 25 6 -0.000000354 -0.000000733 -0.000000586 26 6 -0.000000036 0.000000527 0.000000208 27 6 -0.000000222 0.000000328 0.000000043 28 6 -0.000000295 0.000000557 0.000000054 29 6 -0.000000105 0.000000896 0.000000327 30 6 0.000000071 0.000001088 0.000000575 31 6 0.000000100 0.000000916 0.000000455 32 1 0.000001010 -0.000001135 0.000000096 33 1 0.000000895 0.000000227 0.000000577 34 1 -0.000000155 -0.000000141 -0.000000162 35 1 -0.000000026 0.000000943 0.000000393 36 1 0.000000005 0.000000281 0.000000127 37 1 0.000000114 -0.000000481 -0.000000127 38 1 -0.000000005 -0.000001180 -0.000000532 39 1 -0.000000635 -0.000001297 -0.000000968 40 1 -0.000000507 -0.000000588 -0.000000580 41 1 -0.000000336 0.000000043 -0.000000170 42 1 -0.000000157 0.000001043 0.000000365 43 1 0.000000204 0.000001391 0.000000725 44 1 0.000000647 0.000000472 0.000000611 45 1 0.000000532 0.000000048 0.000000310 46 1 -0.000000790 0.000000537 -0.000000232 47 1 -0.000000787 0.000001038 -0.000000016 48 1 -0.000000688 0.000000987 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000044 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= -5.46D-12 DEPred=-7.99D-12 R= 6.83D-01 Trust test= 6.83D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00516 Eigenvalues --- 0.00795 0.00942 0.01194 0.01430 0.01626 Eigenvalues --- 0.01797 0.01921 0.02042 0.02068 0.02080 Eigenvalues --- 0.02129 0.02140 0.02165 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02240 0.02253 0.02267 0.02301 0.02396 Eigenvalues --- 0.02486 0.02504 0.03112 0.04633 0.04640 Eigenvalues --- 0.04883 0.05105 0.05449 0.05540 0.05580 Eigenvalues --- 0.05767 0.05996 0.06585 0.06721 0.07124 Eigenvalues --- 0.07420 0.08538 0.08570 0.09859 0.12613 Eigenvalues --- 0.15012 0.15552 0.15810 0.15868 0.15955 Eigenvalues --- 0.15994 0.15999 0.16001 0.16003 0.16015 Eigenvalues --- 0.16019 0.16109 0.16180 0.16883 0.18407 Eigenvalues --- 0.18903 0.19305 0.20730 0.22000 0.22079 Eigenvalues --- 0.22317 0.22953 0.23027 0.23364 0.23856 Eigenvalues --- 0.23986 0.24567 0.24758 0.24847 0.24969 Eigenvalues --- 0.25068 0.25131 0.25816 0.26102 0.26640 Eigenvalues --- 0.27418 0.29331 0.29429 0.29526 0.31125 Eigenvalues --- 0.32466 0.33474 0.34423 0.34475 0.34520 Eigenvalues --- 0.34577 0.34688 0.34818 0.35308 0.35348 Eigenvalues --- 0.35414 0.35445 0.35473 0.35492 0.35609 Eigenvalues --- 0.35693 0.35966 0.36031 0.36357 0.36879 Eigenvalues --- 0.39731 0.40353 0.40900 0.41801 0.42340 Eigenvalues --- 0.42872 0.44174 0.45361 0.45743 0.46537 Eigenvalues --- 0.46718 0.46820 0.47503 0.47544 0.47913 Eigenvalues --- 0.48016 0.48323 0.49115 0.50809 0.51419 Eigenvalues --- 0.52229 0.53708 0.54127 0.56078 0.59243 Eigenvalues --- 0.63553 0.67555 1.25966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.76737946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90155893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 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R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 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0.01391 D29 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92938 -0.00000 0.00000 -0.00001 -0.00001 0.92937 D31 3.04390 -0.00000 0.00000 -0.00001 -0.00001 3.04389 D32 -1.12513 -0.00000 0.00000 -0.00001 -0.00001 -1.12514 D33 3.05777 -0.00000 0.00000 -0.00001 -0.00001 3.05776 D34 -1.11090 -0.00000 0.00000 -0.00001 -0.00001 -1.11091 D35 1.00325 -0.00000 0.00000 -0.00001 -0.00001 1.00325 D36 -1.13861 -0.00000 0.00000 -0.00001 -0.00001 -1.13861 D37 0.97591 0.00000 0.00000 -0.00001 -0.00001 0.97591 D38 3.09007 -0.00000 0.00000 -0.00001 -0.00001 3.09006 D39 -1.05801 0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 -0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11580 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 0.00000 0.00000 -0.00000 -0.00000 1.02639 D45 1.00835 -0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D47 -1.08106 0.00000 0.00000 -0.00000 -0.00000 -1.08107 D48 -0.01085 0.00000 0.00000 0.00000 0.00000 -0.01085 D49 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D50 2.07151 -0.00000 0.00000 0.00000 0.00000 2.07151 D51 -1.05709 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10966 0.00000 0.00000 0.00000 0.00000 -2.10966 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00836 0.00000 0.00000 -0.00000 -0.00000 1.00836 D55 3.10324 0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13133 -0.00000 0.00000 -0.00000 -0.00000 -1.13133 D58 0.96355 -0.00000 0.00000 -0.00000 -0.00000 0.96355 D59 3.05346 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08733 0.00000 0.00000 -0.00000 -0.00000 3.08733 D61 -1.10098 -0.00000 0.00000 -0.00000 -0.00000 -1.10098 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36269 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80738 D65 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-0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000030 0.000004 NO Predicted change in Energy=-1.657532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699206 2 9 0 -1.993400 10.817140 2.790043 3 9 0 2.391247 9.345352 -0.041549 4 8 0 1.083783 8.428272 4.480475 5 7 0 1.110924 11.214482 5.090746 6 7 0 2.125429 10.941169 5.939236 7 7 0 2.681451 12.650944 4.565650 8 7 0 -0.489314 7.380111 6.492301 9 7 0 3.766272 4.199839 11.972366 10 6 0 3.039739 11.827361 5.584476 11 6 0 1.459951 12.231498 4.281585 12 6 0 -0.109707 10.439039 5.114131 13 6 0 -0.053206 9.196324 4.182530 14 6 0 -1.352521 8.344491 4.379652 15 6 0 -1.369709 7.119360 3.455904 16 6 0 -1.475291 7.895663 5.810220 17 6 0 -2.183646 7.277655 8.054277 18 6 0 -0.864022 7.030416 7.772159 19 6 0 2.981168 4.681891 11.262226 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110579 6.362913 10.063664 22 6 0 0.820025 5.787070 10.912862 23 6 0 2.016342 5.273746 10.389948 24 6 0 2.265940 5.345752 9.012314 25 6 0 1.325518 5.921001 8.171962 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284856 1.974574 28 6 0 1.302949 9.709531 0.659559 29 6 0 0.339070 10.493218 0.044140 30 6 0 -0.779468 10.860587 0.785689 31 6 0 -0.891989 10.436123 2.099958 32 1 0 3.997227 11.884331 6.085046 33 1 0 0.802105 12.631969 3.522940 34 1 0 0.898577 7.980674 5.330049 35 1 0 -2.210886 8.979400 4.143961 36 1 0 -2.733843 7.070006 8.960848 37 1 0 -1.020683 6.776289 10.485658 38 1 0 0.630836 5.739784 11.979829 39 1 0 3.190914 4.948756 8.607883 40 1 0 1.514034 5.969878 7.105405 41 1 0 1.960963 8.672111 2.421670 42 1 0 0.462178 10.806218 -0.986535 43 1 0 -1.566013 11.471825 0.357066 44 1 0 -0.941684 11.087891 4.836108 45 1 0 -0.251799 10.115173 6.146512 46 1 0 -0.489983 6.497030 3.635542 47 1 0 -2.265066 6.519403 3.637538 48 1 0 -1.371447 7.427342 2.407505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246564 4.795749 0.000000 5 N 5.446988 3.884320 5.610109 2.852391 0.000000 6 N 5.938579 5.186285 6.195731 3.086691 1.350502 7 N 7.633007 5.326335 5.677803 4.515613 2.192191 8 N 2.556053 5.270878 7.406146 2.760565 4.384920 9 N 9.349231 12.699509 13.141581 9.011316 10.179036 10 C 7.218846 5.844817 6.183289 4.074112 2.083198 11 C 6.596158 4.018798 5.280780 3.826955 1.345691 12 C 4.088705 3.015401 5.833692 2.422628 1.446306 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597500 2.963548 5.059276 16 C 1.737233 4.233784 7.162046 2.932703 4.268572 17 C 1.714640 6.346361 9.526144 4.977155 5.927505 18 C 2.543228 6.358950 8.775519 4.072238 5.347597 19 C 8.188873 11.582983 12.242190 7.976690 9.179310 20 C 3.982869 7.642694 9.472002 4.748936 6.060294 21 C 4.699278 8.734455 10.829100 6.071590 7.054056 22 C 6.073834 9.959777 11.624510 6.958528 7.964826 23 C 6.764683 10.225742 11.204225 6.763325 8.012095 24 C 6.297187 9.316368 9.898734 5.606870 7.152255 25 C 4.981854 7.997027 8.962350 4.468995 6.128693 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666057 28 C 7.595394 4.078195 1.344831 4.035971 4.683713 29 C 7.844043 3.617364 2.352949 4.949714 5.155988 30 C 6.931761 2.343705 3.610221 4.799928 4.715118 31 C 5.611391 1.354436 4.068841 3.688089 3.682704 32 H 8.006537 6.919795 6.823544 4.796577 3.125392 33 H 6.777119 3.412564 5.102236 4.320565 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231536 3.357354 4.114173 36 H 2.448624 7.257279 10.605984 6.040934 6.851029 37 H 4.423465 8.746265 11.360610 6.574196 7.303861 38 H 6.770121 10.822121 12.673306 7.979563 8.812619 39 H 7.122451 9.755117 9.735615 5.795043 7.480370 40 H 4.926398 7.377018 7.952502 3.622026 5.632692 41 H 6.561016 4.513738 2.589565 2.251129 3.782880 42 H 8.877505 4.504722 2.597775 5.994099 6.125430 43 H 7.374142 2.555514 4.510065 5.769501 5.444258 44 H 4.150823 2.316418 6.159254 3.361929 2.072213 45 H 3.497266 3.846012 6.772770 2.721230 2.044538 46 H 4.208524 4.651718 5.471327 2.630655 5.189882 47 H 3.463540 4.388917 6.572892 3.945771 5.962624 48 H 4.611340 3.467548 4.882058 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445728 0.000000 9 N 9.194376 11.289705 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975574 0.000000 11 C 2.203547 1.322380 5.676518 11.356706 2.087242 12 C 2.434906 3.603320 3.376462 10.049190 3.473855 13 C 3.298022 4.422615 2.970499 10.011734 4.295825 14 C 4.612068 5.903649 2.477588 10.051342 5.733579 15 C 5.743618 6.945636 3.172191 10.364942 6.792593 16 C 4.717725 6.437402 1.305059 8.894107 5.991218 17 C 6.038448 8.044372 2.306736 7.760535 7.354148 18 C 5.252657 7.378510 1.378669 6.862472 6.560182 19 C 8.261058 10.413442 6.486665 1.163211 9.126775 20 C 5.643292 7.882906 2.462904 5.393125 6.869451 21 C 6.555231 8.806981 3.732662 4.832391 7.736137 22 C 7.280506 9.532301 4.877859 3.510302 8.354875 23 C 7.206970 9.422731 5.089866 2.592215 8.190835 24 C 6.385314 8.562202 4.252118 3.510843 7.372930 25 C 5.552207 7.754751 2.871215 4.833503 6.672235 26 C 4.023648 4.382611 4.427036 11.345404 4.659538 27 C 4.397740 4.502633 5.181923 11.509090 4.787852 28 C 5.483466 5.080327 6.531407 12.822022 5.635286 29 C 6.176074 5.530513 7.208081 13.915276 6.306256 30 C 5.916415 5.428760 6.690540 13.790252 6.208811 31 C 4.909168 4.873863 5.366007 12.571995 5.434692 32 H 2.101058 2.151169 6.370472 9.683248 1.081943 33 H 3.232411 2.149312 6.169836 12.299589 3.147114 34 H 3.262024 5.057110 1.907288 8.163257 4.409796 35 H 5.086765 6.131314 3.322083 10.947810 6.144512 36 H 6.908585 8.932527 3.350790 7.717421 8.207713 37 H 6.922008 9.124903 4.073556 5.635896 8.125389 38 H 8.110300 10.341141 5.835955 3.493200 9.152155 39 H 6.645746 8.713375 4.891958 3.494518 7.515255 40 H 5.142712 7.242228 2.525482 5.647382 6.241083 41 H 4.189146 4.576775 4.923734 10.699352 4.595944 42 H 7.123968 6.257391 8.281095 14.916246 7.131951 43 H 6.713342 6.094543 7.452685 14.704769 6.976042 44 H 3.262760 3.955172 4.085982 10.978902 4.118081 45 H 2.525162 4.187268 2.767047 9.223700 3.752558 46 H 5.647810 6.985253 2.990135 9.638227 6.683540 47 H 6.642761 7.932541 3.470416 10.546410 7.752802 48 H 6.086727 6.954825 4.179229 11.326937 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798796 2.543851 1.566109 0.000000 15 C 5.901074 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969532 2.522582 1.504341 2.481249 17 C 7.214539 4.789575 4.817727 3.915581 4.672536 18 C 6.681034 4.387803 4.270131 3.670766 4.346687 19 C 10.394231 8.972031 8.928025 8.919940 9.263372 20 C 7.400215 5.369020 5.282800 4.933538 5.478286 21 C 8.386853 6.411917 6.528342 6.146305 6.769056 22 C 9.268980 7.492029 7.594927 7.344603 7.885186 23 C 9.275343 7.683396 7.629003 7.543366 7.934267 24 C 8.393028 6.839672 6.597891 6.599034 6.872941 25 C 7.414545 5.641176 5.342676 5.237061 5.562510 26 C 3.319217 2.518462 1.525002 2.538021 2.997933 27 C 3.752171 3.588007 2.534612 3.622774 3.664308 28 C 4.416337 4.729799 3.809706 4.770110 4.655280 29 C 4.715286 5.090103 4.354547 5.125931 5.093425 30 C 4.372148 4.400192 3.851721 4.424444 4.634136 31 C 3.676205 3.114034 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220245 6.637669 7.643386 33 H 1.081055 2.858712 3.601426 4.874304 5.925380 34 H 4.414060 2.665862 1.923668 2.470438 3.065845 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131692 5.747495 5.877020 4.951738 5.671658 37 H 8.625740 6.564977 6.820705 6.312899 7.046770 38 H 10.104095 8.352796 8.556486 8.275318 8.863560 39 H 8.645891 7.296822 6.939013 7.074727 7.214824 40 H 6.869118 5.155106 4.627029 4.613638 4.791257 41 H 4.047163 3.828715 2.726224 3.862668 3.817597 42 H 5.547978 6.138404 5.438438 6.176503 6.056731 43 H 5.013523 5.081058 4.701134 5.099706 5.346521 44 H 2.717201 1.091096 2.189654 2.811296 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091284 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515004 2.171271 1.092979 48 H 5.882933 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722664 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406290 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126829 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546597 30 C 5.875445 8.224445 7.967943 12.730927 9.097449 31 C 4.534337 6.862814 6.616153 11.491722 7.770023 32 H 6.777422 7.956289 7.073796 8.928086 7.173407 33 H 5.731559 7.623412 7.225596 11.307016 8.092836 34 H 2.423436 4.173219 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491721 1.080603 2.216028 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583052 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675957 3.408616 40 H 3.784471 4.035280 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627274 9.876286 44 H 3.379933 5.139746 5.008945 9.885374 6.130805 45 H 2.556608 3.927227 3.540236 8.132845 4.485815 46 H 2.766989 4.796154 4.187601 8.573793 5.083956 47 H 2.690425 4.482094 4.395356 9.435852 5.582044 48 H 3.436361 5.706848 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077384 9.031162 7.922438 6.712279 27 C 8.698174 9.605370 9.359122 8.136807 7.052798 28 C 10.081424 10.988591 10.717536 9.473037 8.413659 29 C 10.846772 11.853618 11.708623 10.518430 9.377618 30 C 10.332343 11.439344 11.457362 10.361722 9.131676 31 C 8.978989 10.109993 10.189821 9.146860 7.884979 32 H 7.949184 8.401132 8.133629 7.370161 6.859632 33 H 9.105774 10.072929 10.137732 9.239318 8.180737 34 H 5.103201 5.998822 5.846318 4.729859 3.535675 35 H 6.804424 8.074368 8.403195 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147014 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662875 7.388793 6.406110 42 H 11.923838 12.919580 12.745510 11.534610 10.415794 43 H 11.065140 12.224339 12.325103 11.275015 10.012252 44 H 7.095316 8.254046 8.567342 7.791131 6.554760 45 H 5.426185 6.526820 6.825733 6.107308 4.917465 46 H 6.440706 7.428294 7.307536 6.150628 4.920057 47 H 6.779484 7.936274 8.091796 7.127110 5.814755 48 H 7.831959 8.934996 8.935015 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616341 6.436210 7.197906 7.207500 33 H 3.174457 3.708066 4.121947 4.109831 3.623770 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044013 5.002117 5.059886 4.106801 36 H 7.302186 8.312450 9.600738 10.033386 9.220700 37 H 8.340745 9.143911 10.514533 11.166458 10.527539 38 H 10.055713 10.629366 12.014954 12.850717 12.390332 39 H 8.144583 8.173922 9.455435 10.593005 10.578298 40 H 5.893377 6.117239 7.455098 8.467739 8.313724 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995690 4.060033 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324183 3.653415 4.731938 5.436452 5.219779 47 H 4.007326 4.726410 5.637021 5.956948 5.402400 48 H 2.666400 3.192197 3.926334 4.232134 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471682 0.000000 33 H 3.117142 4.163190 0.000000 34 H 4.434957 5.040852 4.990941 0.000000 35 H 2.835397 7.123700 4.775463 3.474625 0.000000 36 H 7.860978 8.761008 8.544542 5.215984 5.207847 37 H 9.150460 8.404577 9.278523 5.631555 6.818168 38 H 11.044747 9.156228 10.911027 7.022310 8.942668 39 H 9.441100 7.424086 9.518131 5.019117 8.084067 40 H 7.126766 6.495240 7.597655 2.752086 5.630489 41 H 3.369654 5.280630 4.270389 3.172604 4.523829 42 H 3.390749 7.979108 4.876913 6.933497 6.066673 43 H 2.136507 7.995596 4.120277 6.556897 4.579151 44 H 2.813145 5.156259 2.673833 3.644906 2.556497 45 H 4.109434 4.603034 3.785248 2.558528 3.022948 46 H 4.246891 7.426853 6.270538 2.645875 3.063030 47 H 4.426080 8.601690 6.839893 3.874086 2.512167 48 H 3.062226 7.887441 5.749493 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472257 0.000000 41 H 8.207848 8.804104 10.085939 7.324301 5.425788 42 H 11.096136 12.249507 13.922061 11.567572 9.485572 43 H 9.734727 11.177381 13.144240 11.543603 9.235702 44 H 6.030648 7.107291 9.061336 8.306241 6.113455 45 H 4.832605 5.528791 7.345111 6.678510 4.606638 46 H 5.807072 6.876316 8.453211 6.377330 4.041525 47 H 5.372201 6.965001 8.864980 7.545792 5.158457 48 H 6.702993 8.111934 9.924030 8.087226 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566529 7.201920 6.089774 1.771802 0.000000 46 H 3.494509 6.390564 6.054324 4.766697 4.410517 47 H 4.896100 6.869984 5.981359 4.904997 4.824703 48 H 3.557331 5.128205 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671186086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000027 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2422 2242. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000068 0.000000720 0.000000325 2 9 0.000000293 0.000001100 0.000000660 3 9 -0.000000458 0.000000357 -0.000000134 4 8 -0.000000110 -0.000000029 -0.000000319 5 7 0.000000680 -0.000000004 0.000000187 6 7 0.000000957 -0.000000687 0.000000375 7 7 0.000000836 -0.000000566 0.000000277 8 7 -0.000000313 0.000000103 -0.000000102 9 7 -0.000000473 -0.000002027 -0.000001206 10 6 0.000000884 -0.000000860 0.000000246 11 6 0.000000984 0.000000019 0.000000536 12 6 0.000000487 -0.000000000 0.000000335 13 6 0.000000116 0.000000484 0.000000140 14 6 -0.000000203 0.000000565 0.000000217 15 6 -0.000000621 0.000000799 0.000000001 16 6 -0.000000024 0.000000439 0.000000053 17 6 0.000000008 0.000000343 0.000000013 18 6 -0.000000113 -0.000000166 0.000000094 19 6 -0.000000154 -0.000001843 -0.000000785 20 6 -0.000000194 -0.000000456 -0.000000288 21 6 -0.000000060 -0.000000613 -0.000000452 22 6 -0.000000093 -0.000001019 -0.000000542 23 6 -0.000000429 -0.000001244 -0.000000751 24 6 -0.000000518 -0.000001116 -0.000000922 25 6 -0.000000407 -0.000000742 -0.000000521 26 6 0.000000023 0.000000508 0.000000247 27 6 -0.000000175 0.000000341 -0.000000026 28 6 -0.000000305 0.000000508 0.000000167 29 6 -0.000000084 0.000000916 0.000000303 30 6 0.000000106 0.000001094 0.000000482 31 6 0.000000072 0.000000949 0.000000490 32 1 0.000001029 -0.000001132 0.000000100 33 1 0.000000943 0.000000172 0.000000680 34 1 -0.000000232 -0.000000189 0.000000027 35 1 -0.000000041 0.000000975 0.000000386 36 1 0.000000070 0.000000263 0.000000160 37 1 0.000000141 -0.000000429 -0.000000119 38 1 0.000000042 -0.000001166 -0.000000475 39 1 -0.000000606 -0.000001367 -0.000000938 40 1 -0.000000537 -0.000000632 -0.000000579 41 1 -0.000000345 0.000000064 -0.000000181 42 1 -0.000000156 0.000001035 0.000000378 43 1 0.000000184 0.000001392 0.000000734 44 1 0.000000644 0.000000475 0.000000539 45 1 0.000000529 0.000000083 0.000000410 46 1 -0.000000810 0.000000552 -0.000000244 47 1 -0.000000807 0.000001028 -0.000000016 48 1 -0.000000692 0.000001005 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000052 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= -3.05D-11 DEPred=-1.66D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00189 0.00266 0.00304 0.00400 0.00484 Eigenvalues --- 0.00802 0.00946 0.01215 0.01424 0.01628 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02081 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02242 0.02254 0.02267 0.02301 0.02398 Eigenvalues --- 0.02486 0.02504 0.03118 0.04633 0.04645 Eigenvalues --- 0.04915 0.05108 0.05443 0.05540 0.05583 Eigenvalues --- 0.05735 0.06015 0.06609 0.06720 0.07122 Eigenvalues --- 0.07419 0.08544 0.08564 0.09874 0.12612 Eigenvalues --- 0.15010 0.15563 0.15820 0.15871 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16110 0.16179 0.16877 0.18469 Eigenvalues --- 0.18933 0.19299 0.20792 0.22009 0.22139 Eigenvalues --- 0.22359 0.22957 0.23054 0.23354 0.23852 Eigenvalues --- 0.23985 0.24576 0.24765 0.24850 0.24967 Eigenvalues --- 0.25069 0.25128 0.25812 0.26109 0.26639 Eigenvalues --- 0.27429 0.29319 0.29427 0.29525 0.31118 Eigenvalues --- 0.32483 0.33463 0.34441 0.34483 0.34522 Eigenvalues --- 0.34590 0.34689 0.34819 0.35314 0.35352 Eigenvalues --- 0.35415 0.35443 0.35474 0.35492 0.35615 Eigenvalues --- 0.35695 0.35966 0.36023 0.36369 0.36882 Eigenvalues --- 0.39743 0.40369 0.40969 0.41806 0.42340 Eigenvalues --- 0.42888 0.44215 0.45363 0.45743 0.46535 Eigenvalues --- 0.46737 0.46821 0.47492 0.47539 0.47920 Eigenvalues --- 0.48023 0.48319 0.49121 0.50825 0.51480 Eigenvalues --- 0.52294 0.53726 0.54132 0.56063 0.59247 Eigenvalues --- 0.63523 0.67594 1.26000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.63559936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88674041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11218 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55478 0.00000 0.00000 0.00002 0.00002 -1.55476 D15 2.58223 0.00000 0.00000 0.00002 0.00002 2.58225 D16 0.54375 0.00000 0.00000 0.00002 0.00002 0.54377 D17 1.55439 0.00000 0.00000 0.00002 0.00002 1.55442 D18 -0.59178 0.00000 0.00000 0.00002 0.00002 -0.59176 D19 -2.63026 0.00000 0.00000 0.00002 0.00002 -2.63023 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92937 0.00000 0.00000 0.00001 0.00001 0.92938 D31 3.04389 0.00000 0.00000 0.00001 0.00001 3.04390 D32 -1.12514 0.00000 0.00000 0.00001 0.00001 -1.12513 D33 3.05776 0.00000 0.00000 0.00001 0.00001 3.05777 D34 -1.11091 -0.00000 0.00000 0.00001 0.00001 -1.11090 D35 1.00325 0.00000 0.00000 0.00001 0.00001 1.00325 D36 -1.13861 0.00000 0.00000 0.00001 0.00001 -1.13861 D37 0.97591 -0.00000 0.00000 0.00001 0.00001 0.97591 D38 3.09006 0.00000 0.00000 0.00001 0.00001 3.09007 D39 -1.05801 -0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11580 0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02639 -0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08107 -0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D49 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D50 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05709 D52 -2.10966 -0.00000 0.00000 -0.00000 -0.00000 -2.10966 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00836 -0.00000 0.00000 0.00000 0.00000 1.00836 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08733 -0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 -0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36269 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76929 D66 1.34383 -0.00000 0.00000 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0.00000 3.13966 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.880139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993399 10.817131 2.790042 3 9 0 2.391262 9.345371 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125434 10.941170 5.939217 7 7 0 2.681414 12.650979 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199821 11.972367 10 6 0 3.039728 11.827381 5.584459 11 6 0 1.459916 12.231523 4.281599 12 6 0 -0.109710 10.439031 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379648 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981160 4.681876 11.262227 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110555 6.362962 10.063670 22 6 0 0.820046 5.787115 10.912869 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265912 5.345691 9.012307 25 6 0 1.325493 5.920945 8.171954 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779462 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884354 6.085016 33 1 0 0.802054 12.632001 3.522973 34 1 0 0.898582 7.980668 5.330048 35 1 0 -2.210881 8.979387 4.143953 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020637 6.776382 10.485667 38 1 0 0.630875 5.739869 11.979840 39 1 0 3.190866 4.948652 8.607872 40 1 0 1.513990 5.969783 7.105393 41 1 0 1.960974 8.672121 2.421675 42 1 0 0.462189 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 -0.941693 11.087877 4.836115 45 1 0 -0.251795 10.115162 6.146515 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371431 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884313 5.610103 2.852398 0.000000 6 N 5.938580 5.186278 6.195701 3.086685 1.350502 7 N 7.632993 5.326320 5.677807 4.515634 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141586 9.011319 10.179052 10 C 7.218843 5.844804 6.183265 4.074119 2.083198 11 C 6.596138 4.018785 5.280798 3.826979 1.345691 12 C 4.088690 3.015403 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808668 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932704 4.268573 17 C 1.714640 6.346353 9.526146 4.977153 5.927496 18 C 2.543228 6.358945 8.775521 4.072237 5.347597 19 C 8.188872 11.582983 12.242195 7.976693 9.179325 20 C 3.982868 7.642690 9.472004 4.748936 6.060299 21 C 4.699279 8.734436 10.829088 6.071574 7.054024 22 C 6.073835 9.959761 11.624500 6.958515 7.964803 23 C 6.764681 10.225741 11.204229 6.763327 8.012107 24 C 6.297185 9.316381 9.898753 5.606888 7.152302 25 C 4.981851 7.997041 8.962370 4.469017 6.128742 26 C 5.267950 2.374890 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683706 29 C 7.844040 3.617364 2.352948 4.949714 5.155979 30 C 6.931756 2.343705 3.610220 4.799928 4.715109 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006540 6.919781 6.823508 4.796580 3.125392 33 H 6.777091 3.412550 5.102282 4.320596 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040932 6.851017 37 H 4.423467 8.746231 11.360584 6.574166 7.303797 38 H 6.770123 10.822097 12.673288 7.979542 8.812576 39 H 7.122448 9.755141 9.735648 5.795076 7.480445 40 H 4.926393 7.377046 7.952538 3.622073 5.632778 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125421 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150798 2.316420 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772767 2.721227 2.044539 46 H 4.208532 4.651720 5.471336 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945769 5.962626 48 H 4.611347 3.467551 4.882063 3.365590 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452417 6.445744 0.000000 9 N 9.194401 11.289745 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975614 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376460 10.049191 3.473856 13 C 3.298015 4.422621 2.970500 10.011736 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733582 15 C 5.743614 6.945643 3.172187 10.364937 6.792593 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038452 8.044364 2.306736 7.760533 7.354150 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261082 10.413478 6.486665 1.163211 9.126813 20 C 5.643306 7.882921 2.462904 5.393125 6.869471 21 C 6.555208 8.806953 3.732657 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354863 23 C 7.206991 9.422762 5.089865 2.592215 8.190868 24 C 6.385374 8.562277 4.252121 3.510843 7.373007 25 C 5.552268 7.754823 2.871220 4.833503 6.672310 26 C 4.023631 4.382611 4.427037 11.345406 4.659525 27 C 4.397716 4.502639 5.181925 11.509094 4.787835 28 C 5.483438 5.080327 6.531409 12.822027 5.635263 29 C 6.176049 5.530504 7.208082 13.915279 6.306231 30 C 5.916395 5.428746 6.690540 13.790254 6.208789 31 C 4.909153 4.873852 5.366007 12.571997 5.434676 32 H 2.101058 2.151169 6.370492 9.683299 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057132 1.907290 8.163258 4.409810 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908589 8.932514 3.350790 7.717417 8.207714 37 H 6.921953 9.124835 4.073547 5.635898 8.125330 38 H 8.110263 10.341097 5.835950 3.493201 9.152118 39 H 6.645836 8.713489 4.891963 3.494518 7.515369 40 H 5.142812 7.242342 2.525490 5.647383 6.241199 41 H 4.189121 4.576789 4.923737 10.699357 4.595931 42 H 7.123942 6.257380 8.281096 14.916249 7.131924 43 H 6.713325 6.094523 7.452685 14.704771 6.976020 44 H 3.262763 3.955166 4.085975 10.978899 4.118081 45 H 2.525170 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985267 2.990130 9.638220 6.683543 47 H 6.642760 7.932548 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179225 11.326931 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789560 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972031 8.928026 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478284 21 C 8.386819 6.411883 6.528324 6.146299 6.769061 22 C 9.268957 7.492001 7.594912 7.344598 7.885189 23 C 9.275362 7.683395 7.629003 7.543365 7.934263 24 C 8.393087 6.839696 6.597907 6.599037 6.872930 25 C 7.414603 5.641203 5.342695 5.237065 5.562498 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752188 3.588007 2.534612 3.622775 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372144 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601442 4.874308 5.925395 34 H 4.414081 2.665862 1.923668 2.470437 3.065841 35 H 4.906127 2.736190 2.168901 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671665 37 H 8.625669 6.564918 6.820672 6.312888 7.046779 38 H 10.104048 8.352754 8.556463 8.275311 8.863566 39 H 8.645983 7.296866 6.939042 7.074733 7.214809 40 H 6.869215 5.155161 4.627067 4.613646 4.791236 41 H 4.047187 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081059 4.701134 5.099706 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519611 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777433 7.956299 7.073814 8.928134 7.173434 33 H 5.731555 7.623388 7.225589 11.307035 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829009 2.741444 2.729871 4.583054 2.163397 38 H 6.866411 5.069157 4.648098 2.675473 3.408061 39 H 6.187462 5.883543 4.634031 2.675957 3.408616 40 H 3.784474 4.035271 2.687833 4.592446 2.152612 41 H 4.888047 7.130818 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139722 5.008930 9.885370 6.130792 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482105 4.395359 9.435846 5.582045 48 H 3.436361 5.706854 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077370 9.031163 7.922454 6.712297 27 C 8.698160 9.605358 9.359125 8.136825 7.052818 28 C 10.081410 10.988580 10.717539 9.473055 8.413678 29 C 10.846757 11.853605 11.708625 10.518447 9.377636 30 C 10.332326 11.439330 11.457362 10.361737 9.131691 31 C 8.978972 10.109978 10.189821 9.146875 7.884994 32 H 7.949170 8.401127 8.133672 7.370250 6.859715 33 H 9.105736 10.072902 10.137746 9.239371 8.180788 34 H 5.103186 5.998810 5.846319 4.729876 3.535696 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394870 2.142709 1.084191 41 H 8.247638 9.040207 8.662879 7.388813 6.406131 42 H 11.923823 12.919568 12.745512 11.534627 10.415811 43 H 11.065122 12.224324 12.325103 11.275029 10.012267 44 H 7.095276 8.254013 8.567335 7.791149 6.554780 45 H 5.426145 6.526788 6.825727 6.107329 4.917489 46 H 6.440711 7.428297 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127091 5.814736 48 H 7.831961 8.934997 8.935010 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627687 5.616317 6.436177 7.197873 7.207472 33 H 3.174481 3.708106 4.121987 4.109859 3.623783 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340714 9.143882 10.514505 11.166429 10.527508 38 H 10.055690 10.629346 12.014934 12.850695 12.390310 39 H 8.144613 8.173954 9.455466 10.593035 10.578326 40 H 5.893413 6.117277 7.455134 8.467772 8.313754 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937798 4.995694 4.060038 45 H 3.463040 4.490921 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219785 47 H 4.007328 4.726415 5.637025 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040864 4.990965 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761017 8.544512 5.215982 5.207847 37 H 9.150427 8.404524 9.278447 5.631528 6.818156 38 H 11.044723 9.156197 10.910976 7.022292 8.942661 39 H 9.441128 7.424215 9.518218 5.019145 8.084075 40 H 7.126797 6.495364 7.597745 2.752132 5.630498 41 H 3.369654 5.280608 4.270434 3.172605 4.523829 42 H 3.390749 7.979071 4.876941 6.933497 6.066671 43 H 2.136507 7.995569 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644904 2.556493 45 H 4.109437 4.603040 3.785241 2.558525 3.022955 46 H 4.246895 7.426853 6.270562 2.645871 3.063030 47 H 4.426082 8.601692 6.839902 3.874084 2.512167 48 H 3.062230 7.887433 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804079 10.085920 7.324335 5.425830 42 H 11.096135 12.249478 13.922040 11.567602 9.485604 43 H 9.734721 11.177348 13.144217 11.543630 9.235731 44 H 6.030623 7.107225 9.061289 8.306279 6.113500 45 H 4.832589 5.528725 7.345064 6.678549 4.606692 46 H 5.807080 6.876327 8.453218 6.377309 4.041497 47 H 5.372214 6.965026 8.864998 7.545764 5.158420 48 H 6.703000 8.111939 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538618 0.000000 45 H 4.566525 7.201921 6.089778 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128210 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668910984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000029 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3119 1485. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000686 0.000000398 2 9 0.000000356 0.000001090 0.000000666 3 9 -0.000000420 0.000000323 -0.000000131 4 8 -0.000000096 -0.000000092 -0.000000107 5 7 0.000000616 -0.000000284 0.000000465 6 7 0.000000676 -0.000000513 0.000000157 7 7 0.000001271 -0.000000555 0.000000510 8 7 -0.000000100 0.000000049 -0.000000180 9 7 -0.000000412 -0.000002065 -0.000001149 10 6 0.000000942 -0.000000670 0.000000095 11 6 0.000000874 -0.000000181 0.000000483 12 6 0.000000548 0.000000244 0.000000340 13 6 -0.000000032 0.000000314 0.000000177 14 6 -0.000000179 0.000000606 0.000000156 15 6 -0.000000678 0.000000870 -0.000000014 16 6 -0.000000223 0.000000482 0.000000159 17 6 -0.000000107 0.000000304 0.000000083 18 6 -0.000000171 -0.000000019 -0.000000070 19 6 -0.000000428 -0.000001658 -0.000001030 20 6 -0.000000174 -0.000000482 -0.000000388 21 6 -0.000000052 -0.000000658 -0.000000249 22 6 -0.000000089 -0.000001074 -0.000000520 23 6 -0.000000239 -0.000001345 -0.000000728 24 6 -0.000000436 -0.000001136 -0.000000694 25 6 -0.000000402 -0.000000703 -0.000000588 26 6 -0.000000036 0.000000533 0.000000202 27 6 -0.000000208 0.000000321 0.000000039 28 6 -0.000000314 0.000000575 0.000000041 29 6 -0.000000094 0.000000887 0.000000336 30 6 0.000000077 0.000001082 0.000000584 31 6 0.000000078 0.000000929 0.000000441 32 1 0.000000998 -0.000001152 0.000000102 33 1 0.000000883 0.000000232 0.000000581 34 1 -0.000000163 -0.000000140 -0.000000152 35 1 -0.000000020 0.000000949 0.000000395 36 1 -0.000000002 0.000000284 0.000000118 37 1 0.000000132 -0.000000485 -0.000000117 38 1 0.000000010 -0.000001178 -0.000000509 39 1 -0.000000619 -0.000001320 -0.000000963 40 1 -0.000000498 -0.000000606 -0.000000570 41 1 -0.000000340 0.000000042 -0.000000162 42 1 -0.000000158 0.000001044 0.000000366 43 1 0.000000203 0.000001390 0.000000725 44 1 0.000000653 0.000000472 0.000000621 45 1 0.000000535 0.000000046 0.000000316 46 1 -0.000000779 0.000000536 -0.000000228 47 1 -0.000000779 0.000001040 -0.000000019 48 1 -0.000000686 0.000000985 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000035 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= 1.14D-11 DEPred=-1.88D-11 R=-6.05D-01 Trust test=-6.05D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00401 0.00505 Eigenvalues --- 0.00796 0.00943 0.01201 0.01430 0.01626 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02081 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02241 0.02253 0.02267 0.02301 0.02397 Eigenvalues --- 0.02486 0.02504 0.03114 0.04634 0.04642 Eigenvalues --- 0.04893 0.05105 0.05450 0.05539 0.05581 Eigenvalues --- 0.05757 0.06005 0.06596 0.06719 0.07127 Eigenvalues --- 0.07420 0.08538 0.08570 0.09867 0.12610 Eigenvalues --- 0.15000 0.15557 0.15810 0.15870 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16110 0.16182 0.16885 0.18434 Eigenvalues --- 0.18908 0.19309 0.20723 0.22004 0.22095 Eigenvalues --- 0.22335 0.22956 0.23028 0.23362 0.23858 Eigenvalues --- 0.23985 0.24570 0.24761 0.24846 0.24970 Eigenvalues --- 0.25067 0.25131 0.25816 0.26116 0.26628 Eigenvalues --- 0.27420 0.29343 0.29430 0.29527 0.31127 Eigenvalues --- 0.32472 0.33473 0.34429 0.34477 0.34521 Eigenvalues --- 0.34582 0.34688 0.34818 0.35310 0.35348 Eigenvalues --- 0.35414 0.35443 0.35473 0.35492 0.35611 Eigenvalues --- 0.35693 0.35967 0.36039 0.36366 0.36882 Eigenvalues --- 0.39738 0.40353 0.40926 0.41802 0.42339 Eigenvalues --- 0.42870 0.44193 0.45361 0.45718 0.46536 Eigenvalues --- 0.46715 0.46820 0.47497 0.47534 0.47910 Eigenvalues --- 0.48016 0.48335 0.49106 0.50824 0.51424 Eigenvalues --- 0.52245 0.53715 0.54125 0.56080 0.59237 Eigenvalues --- 0.63566 0.67560 1.25977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.18567121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90215722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000023 0.000004 NO Predicted change in Energy=-9.691287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083784 8.428271 4.480475 5 7 0 1.110921 11.214483 5.090746 6 7 0 2.125430 10.941168 5.939232 7 7 0 2.681441 12.650952 4.565652 8 7 0 -0.489314 7.380108 6.492300 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039736 11.827365 5.584472 11 6 0 1.459942 12.231504 4.281589 12 6 0 -0.109708 10.439037 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352520 8.344488 4.379651 15 6 0 -1.369706 7.119357 3.455902 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030416 7.772158 19 6 0 2.981167 4.681888 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362928 10.063666 22 6 0 0.820032 5.787084 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265933 5.345735 9.012311 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974575 28 6 0 1.302953 9.709535 0.659561 29 6 0 0.339073 10.493221 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997226 11.884336 6.085039 33 1 0 0.802092 12.631977 3.522950 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733841 7.070009 8.960848 37 1 0 -1.020670 6.776316 10.485661 38 1 0 0.630848 5.739810 11.979832 39 1 0 3.190901 4.948727 8.607879 40 1 0 1.514021 5.969851 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462181 10.806222 -0.986533 43 1 0 -1.566011 11.471825 0.357066 44 1 0 -0.941686 11.087887 4.836110 45 1 0 -0.251799 10.115170 6.146513 46 1 0 -0.489980 6.497028 3.635541 47 1 0 -2.265062 6.519400 3.637535 48 1 0 -1.371443 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446985 3.884319 5.610107 2.852393 0.000000 6 N 5.938579 5.186283 6.195723 3.086689 1.350502 7 N 7.633003 5.326332 5.677802 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699509 13.141581 9.011316 10.179039 10 C 7.218845 5.844814 6.183282 4.074113 2.083198 11 C 6.596152 4.018795 5.280784 3.826962 1.345691 12 C 4.088700 3.015402 5.833692 2.422628 1.446306 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582982 12.242191 7.976690 9.179312 20 C 3.982868 7.642692 9.472002 4.748936 6.060295 21 C 4.699279 8.734450 10.829096 6.071585 7.054046 22 C 6.073834 9.959772 11.624507 6.958524 7.964818 23 C 6.764682 10.225741 11.204226 6.763325 8.012097 24 C 6.297186 9.316371 9.898739 5.606874 7.152267 25 C 4.981853 7.997030 8.962355 4.469000 6.128706 26 C 5.267953 2.374889 3.627073 2.359808 3.018255 27 C 6.424965 3.624380 2.348506 2.650321 3.666055 28 C 7.595394 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715116 31 C 5.611390 1.354436 4.068841 3.688089 3.682703 32 H 8.006537 6.919791 6.823533 4.796578 3.125392 33 H 6.777112 3.412561 5.102247 4.320574 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746255 11.360602 6.574187 7.303842 38 H 6.770122 10.822114 12.673300 7.979556 8.812605 39 H 7.122450 9.755123 9.735624 5.795052 7.480390 40 H 4.926397 7.377025 7.952512 3.622039 5.632716 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877505 4.504722 2.597775 5.994099 6.125427 43 H 7.374141 2.555514 4.510065 5.769501 5.444256 44 H 4.150816 2.316419 6.159254 3.361929 2.072212 45 H 3.497263 3.846014 6.772769 2.721229 2.044538 46 H 4.208526 4.651718 5.471330 2.630654 5.189883 47 H 3.463544 4.388917 6.572894 3.945771 5.962625 48 H 4.611342 3.467548 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194380 11.289713 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975582 0.000000 11 C 2.203547 1.322380 5.676521 11.356711 2.087242 12 C 2.434906 3.603320 3.376461 10.049189 3.473856 13 C 3.298020 4.422617 2.970499 10.011734 4.295824 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743617 6.945637 3.172190 10.364941 6.792593 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038449 8.044369 2.306736 7.760535 7.354148 18 C 5.252659 7.378511 1.378669 6.862472 6.560184 19 C 8.261062 10.413449 6.486665 1.163211 9.126783 20 C 5.643294 7.882908 2.462904 5.393125 6.869455 21 C 6.555223 8.806972 3.732661 4.832392 7.736129 22 C 7.280499 9.532294 4.877858 3.510302 8.354870 23 C 7.206974 9.422737 5.089866 2.592215 8.190842 24 C 6.385330 8.562221 4.252119 3.510843 7.372950 25 C 5.552223 7.754770 2.871217 4.833503 6.672255 26 C 4.023643 4.382611 4.427036 11.345404 4.659534 27 C 4.397733 4.502634 5.181923 11.509090 4.787846 28 C 5.483458 5.080326 6.531408 12.822023 5.635279 29 C 6.176067 5.530510 7.208081 13.915276 6.306248 30 C 5.916410 5.428756 6.690540 13.790252 6.208805 31 C 4.909164 4.873860 5.366007 12.571995 5.434688 32 H 2.101058 2.151168 6.370477 9.683259 1.081943 33 H 3.232411 2.149312 6.169838 12.299593 3.147114 34 H 3.262025 5.057116 1.907288 8.163256 4.409800 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908586 8.932523 3.350790 7.717421 8.207712 37 H 6.921991 9.124883 4.073553 5.635897 8.125371 38 H 8.110287 10.341126 5.835953 3.493201 9.152142 39 H 6.645770 8.713405 4.891959 3.494518 7.515285 40 H 5.142739 7.242259 2.525484 5.647382 6.241114 41 H 4.189139 4.576777 4.923734 10.699353 4.595939 42 H 7.123961 6.257387 8.281095 14.916246 7.131943 43 H 6.713338 6.094538 7.452685 14.704769 6.976036 44 H 3.262761 3.955171 4.085980 10.978901 4.118081 45 H 2.525164 4.187268 2.767046 9.223698 3.752559 46 H 5.647808 6.985256 2.990134 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546409 7.752802 48 H 6.086725 6.954826 4.179228 11.326936 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789571 4.817726 3.915582 4.672538 18 C 6.681033 4.387800 4.270130 3.670766 4.346687 19 C 10.394235 8.972030 8.928025 8.919940 9.263371 20 C 7.400216 5.369017 5.282799 4.933538 5.478286 21 C 8.386842 6.411907 6.528337 6.146303 6.769058 22 C 9.268972 7.492020 7.594923 7.344602 7.885187 23 C 9.275346 7.683395 7.629002 7.543365 7.934266 24 C 8.393043 6.839678 6.597895 6.599035 6.872938 25 C 7.414560 5.641183 5.342681 5.237062 5.562507 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643385 33 H 1.081055 2.858711 3.601430 4.874305 5.925384 34 H 4.414065 2.665861 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154239 36 H 8.131686 5.747490 5.877019 4.951739 5.671660 37 H 8.625719 6.564959 6.820695 6.312896 7.046773 38 H 10.104080 8.352783 8.556479 8.275316 8.863562 39 H 8.645915 7.296834 6.939020 7.074728 7.214820 40 H 6.869144 5.155121 4.627039 4.613640 4.791251 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701134 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299526 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907272 9.546596 30 C 5.875444 8.224444 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491722 7.770022 32 H 6.777425 7.956291 7.073800 8.928096 7.173413 33 H 5.731558 7.623405 7.225594 11.307020 8.092835 34 H 2.423436 4.173218 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379930 5.139739 5.008941 9.885372 6.130801 45 H 2.556608 3.927222 3.540233 8.132843 4.485812 46 H 2.766990 4.796156 4.187602 8.573792 5.083956 47 H 2.690425 4.482097 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031162 7.922442 6.712284 27 C 8.698170 9.605366 9.359122 8.136811 7.052803 28 C 10.081419 10.988587 10.717536 9.473041 8.413664 29 C 10.846767 11.853614 11.708623 10.518434 9.377623 30 C 10.332338 11.439339 11.457361 10.361725 9.131680 31 C 8.978984 10.109988 10.189820 9.146864 7.884983 32 H 7.949178 8.401128 8.133638 7.370183 6.859654 33 H 9.105762 10.072920 10.137735 9.239332 8.180750 34 H 5.103196 5.998818 5.846318 4.729863 3.535680 35 H 6.804422 8.074366 8.403194 7.546274 6.171285 36 H 2.932186 4.252796 5.275710 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388798 6.406116 42 H 11.923833 12.919576 12.745510 11.534614 10.415798 43 H 11.065135 12.224334 12.325103 11.275018 10.012256 44 H 7.095304 8.254036 8.567339 7.791135 6.554766 45 H 5.426173 6.526810 6.825731 6.107314 4.917471 46 H 6.440708 7.428296 7.307535 6.150625 4.920053 47 H 6.779489 7.936278 8.091795 7.127105 5.814750 48 H 7.831960 8.934997 8.935014 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627700 5.616334 6.436200 7.197896 7.207492 33 H 3.174464 3.708076 4.121957 4.109838 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002117 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340736 9.143902 10.514525 11.166450 10.527530 38 H 10.055706 10.629360 12.014948 12.850710 12.390325 39 H 8.144591 8.173930 9.455443 10.593013 10.578306 40 H 5.893387 6.117249 7.455108 8.467748 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324184 3.653417 4.731941 5.436454 5.219780 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990948 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860976 8.761010 8.544533 5.215983 5.207847 37 H 9.150450 8.404560 9.278501 5.631547 6.818164 38 H 11.044740 9.156216 10.911011 7.022304 8.942666 39 H 9.441107 7.424120 9.518154 5.019124 8.084069 40 H 7.126774 6.495274 7.597679 2.752099 5.630491 41 H 3.369654 5.280623 4.270401 3.172604 4.523829 42 H 3.390749 7.979097 4.876920 6.933497 6.066672 43 H 2.136507 7.995589 4.120277 6.556898 4.579150 44 H 2.813146 5.156259 2.673830 3.644905 2.556496 45 H 4.109434 4.603036 3.785246 2.558527 3.022949 46 H 4.246891 7.426852 6.270544 2.645874 3.063030 47 H 4.426081 8.601690 6.839895 3.874086 2.512167 48 H 3.062227 7.887439 5.749498 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312199 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804097 10.085933 7.324310 5.425800 42 H 11.096136 12.249499 13.922054 11.567580 9.485581 43 H 9.734725 11.177371 13.144233 11.543610 9.235710 44 H 6.030641 7.107272 9.061322 8.306251 6.113467 45 H 4.832600 5.528771 7.345097 6.678520 4.606653 46 H 5.807075 6.876320 8.453214 6.377324 4.041517 47 H 5.372205 6.965009 8.864986 7.545784 5.158446 48 H 6.702995 8.111936 9.924032 8.087223 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494511 6.390566 6.054324 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557332 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671080136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000019 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000068 0.000000740 0.000000299 2 9 0.000000307 0.000001101 0.000000660 3 9 -0.000000454 0.000000348 -0.000000130 4 8 -0.000000159 -0.000000019 -0.000000212 5 7 0.000000817 -0.000000004 0.000000263 6 7 0.000000806 -0.000000657 0.000000247 7 7 0.000000877 -0.000000466 0.000000232 8 7 -0.000000292 0.000000081 -0.000000041 9 7 -0.000000433 -0.000002052 -0.000001168 10 6 0.000000900 -0.000000929 0.000000330 11 6 0.000000864 -0.000000094 0.000000512 12 6 0.000000522 0.000000095 0.000000361 13 6 0.000000099 0.000000423 0.000000146 14 6 -0.000000193 0.000000606 0.000000197 15 6 -0.000000630 0.000000797 -0.000000015 16 6 -0.000000059 0.000000429 0.000000103 17 6 0.000000035 0.000000306 0.000000056 18 6 -0.000000090 -0.000000115 -0.000000049 19 6 -0.000000276 -0.000001770 -0.000000894 20 6 -0.000000203 -0.000000456 -0.000000313 21 6 -0.000000025 -0.000000634 -0.000000381 22 6 -0.000000080 -0.000001031 -0.000000532 23 6 -0.000000389 -0.000001258 -0.000000767 24 6 -0.000000503 -0.000001128 -0.000000851 25 6 -0.000000392 -0.000000754 -0.000000517 26 6 0.000000014 0.000000514 0.000000232 27 6 -0.000000211 0.000000346 0.000000012 28 6 -0.000000270 0.000000506 0.000000132 29 6 -0.000000105 0.000000916 0.000000305 30 6 0.000000078 0.000001101 0.000000513 31 6 0.000000108 0.000000923 0.000000488 32 1 0.000001070 -0.000001124 0.000000119 33 1 0.000000964 0.000000175 0.000000681 34 1 -0.000000202 -0.000000161 -0.000000069 35 1 -0.000000041 0.000000956 0.000000390 36 1 0.000000039 0.000000268 0.000000165 37 1 0.000000127 -0.000000438 -0.000000119 38 1 0.000000035 -0.000001170 -0.000000496 39 1 -0.000000619 -0.000001350 -0.000000941 40 1 -0.000000528 -0.000000623 -0.000000573 41 1 -0.000000345 0.000000060 -0.000000184 42 1 -0.000000155 0.000001040 0.000000367 43 1 0.000000191 0.000001392 0.000000729 44 1 0.000000645 0.000000459 0.000000563 45 1 0.000000529 0.000000073 0.000000365 46 1 -0.000000810 0.000000548 -0.000000242 47 1 -0.000000803 0.000001030 -0.000000014 48 1 -0.000000691 0.000000998 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000034 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= 9.09D-12 DEPred=-9.69D-12 R=-9.38D-01 Trust test=-9.38D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00399 0.00485 Eigenvalues --- 0.00801 0.00946 0.01214 0.01426 0.01627 Eigenvalues --- 0.01797 0.01921 0.02044 0.02068 0.02081 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02242 0.02254 0.02267 0.02301 0.02398 Eigenvalues --- 0.02486 0.02504 0.03118 0.04635 0.04645 Eigenvalues --- 0.04913 0.05108 0.05443 0.05540 0.05583 Eigenvalues --- 0.05738 0.06017 0.06607 0.06719 0.07124 Eigenvalues --- 0.07420 0.08543 0.08567 0.09875 0.12612 Eigenvalues --- 0.15010 0.15563 0.15819 0.15874 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16111 0.16181 0.16879 0.18476 Eigenvalues --- 0.18936 0.19302 0.20768 0.22009 0.22134 Eigenvalues --- 0.22362 0.22957 0.23055 0.23353 0.23850 Eigenvalues --- 0.23984 0.24572 0.24766 0.24850 0.24969 Eigenvalues --- 0.25068 0.25129 0.25813 0.26115 0.26638 Eigenvalues --- 0.27428 0.29333 0.29426 0.29526 0.31121 Eigenvalues --- 0.32474 0.33467 0.34441 0.34484 0.34522 Eigenvalues --- 0.34591 0.34688 0.34819 0.35314 0.35353 Eigenvalues --- 0.35415 0.35443 0.35474 0.35492 0.35616 Eigenvalues --- 0.35695 0.35965 0.36025 0.36364 0.36889 Eigenvalues --- 0.39742 0.40374 0.40967 0.41808 0.42339 Eigenvalues --- 0.42886 0.44214 0.45364 0.45746 0.46531 Eigenvalues --- 0.46743 0.46822 0.47496 0.47546 0.47917 Eigenvalues --- 0.48025 0.48325 0.49116 0.50824 0.51467 Eigenvalues --- 0.52277 0.53719 0.54128 0.56067 0.59255 Eigenvalues --- 0.63550 0.67586 1.26000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.94757038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89001055D-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 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.041061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391261 9.345369 -0.041542 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110914 11.214486 5.090746 6 7 0 2.125434 10.941170 5.939218 7 7 0 2.681417 12.650976 4.565655 8 7 0 -0.489313 7.380101 6.492297 9 7 0 3.766262 4.199822 11.972366 10 6 0 3.039728 11.827379 5.584460 11 6 0 1.459918 12.231521 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981160 4.681877 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110557 6.362959 10.063670 22 6 0 0.820045 5.787113 10.912868 23 6 0 2.016337 5.273737 10.389948 24 6 0 2.265914 5.345695 9.012307 25 6 0 1.325495 5.920948 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709541 0.659564 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884352 6.085018 33 1 0 0.802057 12.631999 3.522971 34 1 0 0.898581 7.980669 5.330049 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020640 6.776376 10.485666 38 1 0 0.630873 5.739864 11.979839 39 1 0 3.190869 4.948659 8.607872 40 1 0 1.513993 5.969789 7.105393 41 1 0 1.960973 8.672120 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357067 44 1 0 -0.941692 11.087878 4.836114 45 1 0 -0.251796 10.115163 6.146515 46 1 0 -0.489970 6.497024 3.635541 47 1 0 -2.265053 6.519392 3.637531 48 1 0 -1.371432 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884314 5.610104 2.852398 0.000000 6 N 5.938579 5.186278 6.195703 3.086685 1.350502 7 N 7.632994 5.326321 5.677806 4.515632 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141586 9.011318 10.179051 10 C 7.218843 5.844805 6.183266 4.074118 2.083198 11 C 6.596139 4.018786 5.280797 3.826977 1.345691 12 C 4.088691 3.015403 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268573 17 C 1.714640 6.346354 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734437 10.829089 6.071574 7.054026 22 C 6.073834 9.959762 11.624501 6.958516 7.964804 23 C 6.764681 10.225741 11.204229 6.763326 8.012106 24 C 6.297185 9.316380 9.898752 5.606887 7.152299 25 C 4.981851 7.997040 8.962368 4.469015 6.128738 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650321 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611386 1.354436 4.068841 3.688089 3.682698 32 H 8.006539 6.919783 6.823510 4.796579 3.125392 33 H 6.777092 3.412551 5.102279 4.320594 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851017 37 H 4.423467 8.746233 11.360586 6.574168 7.303801 38 H 6.770123 10.822099 12.673289 7.979543 8.812578 39 H 7.122448 9.755140 9.735646 5.795074 7.480440 40 H 4.926394 7.377044 7.952536 3.622070 5.632772 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444250 44 H 4.150799 2.316420 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445743 0.000000 9 N 9.194398 11.289742 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975611 0.000000 11 C 2.203547 1.322380 5.676528 11.356730 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970499 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172187 10.364937 6.792593 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038451 8.044364 2.306736 7.760533 7.354150 18 C 5.252666 7.378516 1.378669 6.862472 6.560193 19 C 8.261079 10.413475 6.486665 1.163211 9.126810 20 C 5.643305 7.882919 2.462904 5.393125 6.869469 21 C 6.555209 8.806954 3.732658 4.832392 7.736116 22 C 7.280490 9.532285 4.877856 3.510303 8.354863 23 C 7.206989 9.422759 5.089865 2.592215 8.190865 24 C 6.385370 8.562272 4.252121 3.510843 7.373002 25 C 5.552264 7.754818 2.871220 4.833503 6.672304 26 C 4.023632 4.382611 4.427037 11.345406 4.659526 27 C 4.397717 4.502638 5.181924 11.509093 4.787836 28 C 5.483440 5.080327 6.531409 12.822026 5.635264 29 C 6.176051 5.530505 7.208082 13.915278 6.306232 30 C 5.916397 5.428747 6.690540 13.790254 6.208791 31 C 4.909154 4.873853 5.366007 12.571996 5.434677 32 H 2.101058 2.151169 6.370491 9.683295 1.081943 33 H 3.232411 2.149312 6.169843 12.299610 3.147114 34 H 3.262027 5.057131 1.907289 8.163258 4.409809 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908588 8.932514 3.350790 7.717418 8.207713 37 H 6.921956 9.124839 4.073548 5.635898 8.125333 38 H 8.110265 10.341099 5.835950 3.493201 9.152120 39 H 6.645830 8.713481 4.891963 3.494518 7.515361 40 H 5.142805 7.242335 2.525490 5.647382 6.241191 41 H 4.189122 4.576788 4.923737 10.699356 4.595931 42 H 7.123943 6.257381 8.281096 14.916249 7.131926 43 H 6.713326 6.094525 7.452685 14.704771 6.976021 44 H 3.262763 3.955167 4.085975 10.978900 4.118081 45 H 2.525169 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985266 2.990131 9.638220 6.683543 47 H 6.642760 7.932547 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394252 8.972031 8.928026 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478284 21 C 8.386821 6.411885 6.528325 6.146299 6.769060 22 C 9.268958 7.492003 7.594913 7.344598 7.885189 23 C 9.275360 7.683395 7.629003 7.543365 7.934263 24 C 8.393083 6.839694 6.597906 6.599037 6.872931 25 C 7.414599 5.641201 5.342693 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414079 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747480 5.877015 4.951739 5.671665 37 H 8.625673 6.564921 6.820674 6.312888 7.046778 38 H 10.104051 8.352756 8.556464 8.275311 8.863566 39 H 8.645977 7.296863 6.939040 7.074732 7.214809 40 H 6.869209 5.155158 4.627065 4.613646 4.791237 41 H 4.047185 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081059 4.701134 5.099706 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777432 7.956297 7.073813 8.928130 7.173431 33 H 5.731556 7.623389 7.225589 11.307034 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139723 5.008931 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395359 9.435846 5.582044 48 H 3.436361 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077370 9.031163 7.922453 6.712296 27 C 8.698160 9.605359 9.359124 8.136824 7.052816 28 C 10.081410 10.988580 10.717539 9.473054 8.413676 29 C 10.846758 11.853606 11.708625 10.518446 9.377634 30 C 10.332327 11.439331 11.457362 10.361736 9.131690 31 C 8.978973 10.109979 10.189821 9.146874 7.884993 32 H 7.949170 8.401126 8.133668 7.370243 6.859709 33 H 9.105738 10.072903 10.137745 9.239368 8.180784 34 H 5.103186 5.998811 5.846319 4.729875 3.535694 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388811 6.406130 42 H 11.923824 12.919568 12.745512 11.534625 10.415809 43 H 11.065124 12.224325 12.325103 11.275028 10.012266 44 H 7.095278 8.254015 8.567336 7.791148 6.554779 45 H 5.426148 6.526790 6.825727 6.107328 4.917488 46 H 6.440711 7.428297 7.307531 6.150615 4.920043 47 H 6.779497 7.936283 8.091791 7.127092 5.814737 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616318 6.436179 7.197875 7.207474 33 H 3.174480 3.708104 4.121984 4.109857 3.623782 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312449 9.600737 10.033384 9.220695 37 H 8.340716 9.143884 10.514507 11.166431 10.527510 38 H 10.055691 10.629347 12.014935 12.850696 12.390311 39 H 8.144611 8.173952 9.455464 10.593033 10.578324 40 H 5.893411 6.117274 7.455132 8.467770 8.313752 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731945 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040863 4.990963 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761015 8.544514 5.215982 5.207847 37 H 9.150429 8.404527 9.278452 5.631530 6.818156 38 H 11.044725 9.156198 10.910978 7.022293 8.942661 39 H 9.441126 7.424206 9.518212 5.019143 8.084074 40 H 7.126795 6.495356 7.597739 2.752129 5.630497 41 H 3.369654 5.280609 4.270431 3.172605 4.523829 42 H 3.390749 7.979073 4.876939 6.933497 6.066671 43 H 2.136507 7.995571 4.120278 6.556898 4.579148 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022954 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062230 7.887434 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804080 10.085921 7.324333 5.425827 42 H 11.096135 12.249480 13.922041 11.567600 9.485602 43 H 9.734721 11.177351 13.144218 11.543628 9.235729 44 H 6.030624 7.107230 9.061292 8.306276 6.113497 45 H 4.832589 5.528730 7.345067 6.678546 4.606688 46 H 5.807080 6.876326 8.453218 6.377310 4.041499 47 H 5.372214 6.965025 8.864997 7.545765 5.158422 48 H 6.703000 8.111939 9.924034 8.087213 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566525 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390570 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669332216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2723 2658. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000028 0.000000700 0.000000369 2 9 0.000000345 0.000001097 0.000000667 3 9 -0.000000427 0.000000326 -0.000000129 4 8 -0.000000123 -0.000000077 -0.000000098 5 7 0.000000667 -0.000000278 0.000000472 6 7 0.000000649 -0.000000481 0.000000099 7 7 0.000001257 -0.000000492 0.000000446 8 7 -0.000000170 0.000000054 -0.000000123 9 7 -0.000000466 -0.000002028 -0.000001198 10 6 0.000000936 -0.000000755 0.000000182 11 6 0.000000856 -0.000000221 0.000000510 12 6 0.000000558 0.000000239 0.000000361 13 6 -0.000000009 0.000000328 0.000000173 14 6 -0.000000186 0.000000633 0.000000151 15 6 -0.000000661 0.000000852 -0.000000020 16 6 -0.000000138 0.000000456 0.000000168 17 6 -0.000000064 0.000000278 0.000000116 18 6 -0.000000137 -0.000000011 -0.000000140 19 6 -0.000000160 -0.000001831 -0.000000788 20 6 -0.000000186 -0.000000487 -0.000000354 21 6 -0.000000057 -0.000000645 -0.000000314 22 6 -0.000000237 -0.000001007 -0.000000471 23 6 -0.000000342 -0.000001279 -0.000000810 24 6 -0.000000421 -0.000001120 -0.000000877 25 6 -0.000000450 -0.000000686 -0.000000585 26 6 -0.000000036 0.000000527 0.000000210 27 6 -0.000000219 0.000000328 0.000000040 28 6 -0.000000295 0.000000558 0.000000051 29 6 -0.000000105 0.000000895 0.000000330 30 6 0.000000072 0.000001088 0.000000573 31 6 0.000000099 0.000000918 0.000000449 32 1 0.000001008 -0.000001137 0.000000096 33 1 0.000000894 0.000000226 0.000000578 34 1 -0.000000159 -0.000000140 -0.000000162 35 1 -0.000000028 0.000000945 0.000000394 36 1 0.000000005 0.000000284 0.000000117 37 1 0.000000137 -0.000000494 -0.000000119 38 1 0.000000023 -0.000001200 -0.000000481 39 1 -0.000000585 -0.000001325 -0.000000947 40 1 -0.000000494 -0.000000597 -0.000000556 41 1 -0.000000335 0.000000042 -0.000000168 42 1 -0.000000157 0.000001043 0.000000365 43 1 0.000000204 0.000001391 0.000000726 44 1 0.000000646 0.000000472 0.000000611 45 1 0.000000532 0.000000047 0.000000311 46 1 -0.000000789 0.000000537 -0.000000231 47 1 -0.000000787 0.000001039 -0.000000015 48 1 -0.000000688 0.000000987 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000608 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 0.000000042 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= 5.46D-12 DEPred=-8.04D-12 R=-6.79D-01 Trust test=-6.79D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00516 Eigenvalues --- 0.00795 0.00942 0.01195 0.01432 0.01626 Eigenvalues --- 0.01797 0.01921 0.02042 0.02068 0.02081 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02242 0.02253 0.02267 0.02301 0.02396 Eigenvalues --- 0.02486 0.02504 0.03113 0.04634 0.04642 Eigenvalues --- 0.04884 0.05106 0.05451 0.05540 0.05581 Eigenvalues --- 0.05766 0.06000 0.06588 0.06718 0.07130 Eigenvalues --- 0.07422 0.08539 0.08572 0.09863 0.12616 Eigenvalues --- 0.15018 0.15553 0.15814 0.15875 0.15955 Eigenvalues --- 0.15994 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16018 0.16110 0.16185 0.16888 0.18418 Eigenvalues --- 0.18911 0.19307 0.20739 0.22001 0.22079 Eigenvalues --- 0.22319 0.22956 0.23027 0.23365 0.23857 Eigenvalues --- 0.23984 0.24562 0.24763 0.24847 0.24969 Eigenvalues --- 0.25067 0.25132 0.25817 0.26117 0.26634 Eigenvalues --- 0.27424 0.29351 0.29428 0.29529 0.31128 Eigenvalues --- 0.32467 0.33473 0.34427 0.34476 0.34520 Eigenvalues --- 0.34578 0.34688 0.34818 0.35312 0.35349 Eigenvalues --- 0.35415 0.35443 0.35475 0.35491 0.35612 Eigenvalues --- 0.35693 0.35967 0.36037 0.36360 0.36896 Eigenvalues --- 0.39736 0.40365 0.41023 0.41822 0.42333 Eigenvalues --- 0.42871 0.44184 0.45364 0.45636 0.46519 Eigenvalues --- 0.46723 0.46820 0.47505 0.47539 0.47911 Eigenvalues --- 0.48018 0.48334 0.49093 0.50824 0.51405 Eigenvalues --- 0.52235 0.53707 0.54121 0.56079 0.59243 Eigenvalues --- 0.63590 0.67560 1.26005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.54784751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90186159D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11218 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 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2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14157 D30 0.92938 -0.00000 0.00000 -0.00001 -0.00001 0.92937 D31 3.04390 -0.00000 0.00000 -0.00001 -0.00001 3.04389 D32 -1.12513 -0.00000 0.00000 -0.00001 -0.00001 -1.12514 D33 3.05777 -0.00000 0.00000 -0.00001 -0.00001 3.05776 D34 -1.11090 -0.00000 0.00000 -0.00001 -0.00001 -1.11091 D35 1.00325 -0.00000 0.00000 -0.00001 -0.00001 1.00325 D36 -1.13861 -0.00000 0.00000 -0.00001 -0.00001 -1.13861 D37 0.97591 0.00000 0.00000 -0.00001 -0.00001 0.97591 D38 3.09007 -0.00000 0.00000 -0.00001 -0.00001 3.09006 D39 -1.05801 0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 -0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11580 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 0.00000 0.00000 -0.00000 -0.00000 1.02639 D45 1.00835 -0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D47 -1.08106 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.597496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699206 2 9 0 -1.993400 10.817139 2.790043 3 9 0 2.391247 9.345352 -0.041549 4 8 0 1.083783 8.428272 4.480475 5 7 0 1.110924 11.214482 5.090746 6 7 0 2.125429 10.941169 5.939236 7 7 0 2.681450 12.650944 4.565650 8 7 0 -0.489314 7.380111 6.492301 9 7 0 3.766272 4.199839 11.972366 10 6 0 3.039738 11.827361 5.584475 11 6 0 1.459951 12.231498 4.281585 12 6 0 -0.109708 10.439039 5.114131 13 6 0 -0.053206 9.196324 4.182530 14 6 0 -1.352521 8.344490 4.379652 15 6 0 -1.369709 7.119360 3.455904 16 6 0 -1.475291 7.895663 5.810220 17 6 0 -2.183646 7.277655 8.054277 18 6 0 -0.864022 7.030416 7.772159 19 6 0 2.981168 4.681890 11.262227 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110579 6.362914 10.063664 22 6 0 0.820025 5.787071 10.912863 23 6 0 2.016342 5.273746 10.389948 24 6 0 2.265940 5.345751 9.012313 25 6 0 1.325518 5.921000 8.171962 26 6 0 0.071777 9.645977 2.730695 27 6 0 1.188306 9.284857 1.974574 28 6 0 1.302949 9.709531 0.659559 29 6 0 0.339070 10.493218 0.044140 30 6 0 -0.779468 10.860587 0.785689 31 6 0 -0.891989 10.436123 2.099958 32 1 0 3.997227 11.884331 6.085046 33 1 0 0.802105 12.631969 3.522941 34 1 0 0.898577 7.980674 5.330049 35 1 0 -2.210886 8.979399 4.143960 36 1 0 -2.733843 7.070006 8.960848 37 1 0 -1.020682 6.776290 10.485658 38 1 0 0.630836 5.739786 11.979829 39 1 0 3.190914 4.948755 8.607883 40 1 0 1.514033 5.969876 7.105405 41 1 0 1.960963 8.672111 2.421670 42 1 0 0.462178 10.806218 -0.986535 43 1 0 -1.566013 11.471825 0.357066 44 1 0 -0.941684 11.087891 4.836108 45 1 0 -0.251799 10.115173 6.146512 46 1 0 -0.489983 6.497030 3.635542 47 1 0 -2.265065 6.519403 3.637537 48 1 0 -1.371447 7.427342 2.407505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246564 4.795749 0.000000 5 N 5.446988 3.884320 5.610109 2.852391 0.000000 6 N 5.938579 5.186285 6.195731 3.086691 1.350502 7 N 7.633007 5.326335 5.677803 4.515613 2.192191 8 N 2.556053 5.270878 7.406146 2.760565 4.384920 9 N 9.349232 12.699510 13.141582 9.011317 10.179037 10 C 7.218846 5.844817 6.183289 4.074112 2.083198 11 C 6.596157 4.018798 5.280780 3.826956 1.345691 12 C 4.088704 3.015401 5.833692 2.422627 1.446306 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597500 2.963548 5.059276 16 C 1.737233 4.233784 7.162046 2.932703 4.268572 17 C 1.714640 6.346361 9.526144 4.977155 5.927505 18 C 2.543228 6.358950 8.775519 4.072238 5.347597 19 C 8.188874 11.582983 12.242191 7.976691 9.179310 20 C 3.982869 7.642694 9.472002 4.748936 6.060294 21 C 4.699278 8.734455 10.829100 6.071590 7.054055 22 C 6.073834 9.959776 11.624510 6.958528 7.964826 23 C 6.764683 10.225742 11.204225 6.763325 8.012095 24 C 6.297187 9.316368 9.898734 5.606870 7.152255 25 C 4.981854 7.997027 8.962350 4.468995 6.128694 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666056 28 C 7.595394 4.078195 1.344831 4.035971 4.683713 29 C 7.844043 3.617364 2.352949 4.949714 5.155987 30 C 6.931761 2.343705 3.610221 4.799928 4.715118 31 C 5.611391 1.354436 4.068841 3.688089 3.682704 32 H 8.006537 6.919794 6.823544 4.796577 3.125392 33 H 6.777119 3.412564 5.102236 4.320566 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231536 3.357354 4.114173 36 H 2.448624 7.257278 10.605984 6.040934 6.851029 37 H 4.423465 8.746264 11.360609 6.574195 7.303860 38 H 6.770121 10.822121 12.673306 7.979563 8.812619 39 H 7.122451 9.755117 9.735616 5.795044 7.480371 40 H 4.926398 7.377018 7.952502 3.622027 5.632693 41 H 6.561016 4.513738 2.589565 2.251129 3.782880 42 H 8.877505 4.504722 2.597775 5.994099 6.125430 43 H 7.374142 2.555514 4.510065 5.769501 5.444258 44 H 4.150822 2.316418 6.159254 3.361929 2.072213 45 H 3.497266 3.846013 6.772770 2.721230 2.044538 46 H 4.208524 4.651718 5.471327 2.630655 5.189882 47 H 3.463541 4.388917 6.572892 3.945771 5.962624 48 H 4.611340 3.467548 4.882058 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445728 0.000000 9 N 9.194376 11.289706 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975575 0.000000 11 C 2.203547 1.322380 5.676518 11.356707 2.087242 12 C 2.434906 3.603320 3.376462 10.049190 3.473855 13 C 3.298022 4.422615 2.970499 10.011735 4.295825 14 C 4.612069 5.903649 2.477588 10.051343 5.733579 15 C 5.743618 6.945636 3.172191 10.364943 6.792593 16 C 4.717725 6.437402 1.305059 8.894108 5.991218 17 C 6.038448 8.044372 2.306736 7.760535 7.354148 18 C 5.252657 7.378510 1.378669 6.862473 6.560182 19 C 8.261058 10.413443 6.486666 1.163211 9.126776 20 C 5.643292 7.882906 2.462904 5.393126 6.869451 21 C 6.555231 8.806981 3.732662 4.832392 7.736137 22 C 7.280505 9.532301 4.877859 3.510303 8.354875 23 C 7.206970 9.422732 5.089866 2.592215 8.190835 24 C 6.385315 8.562203 4.252118 3.510844 7.372931 25 C 5.552208 7.754752 2.871215 4.833503 6.672236 26 C 4.023648 4.382611 4.427036 11.345404 4.659538 27 C 4.397740 4.502633 5.181923 11.509091 4.787851 28 C 5.483466 5.080327 6.531407 12.822023 5.635285 29 C 6.176074 5.530513 7.208081 13.915276 6.306255 30 C 5.916415 5.428760 6.690540 13.790253 6.208811 31 C 4.909168 4.873862 5.366007 12.571996 5.434692 32 H 2.101058 2.151169 6.370472 9.683249 1.081943 33 H 3.232411 2.149312 6.169836 12.299590 3.147114 34 H 3.262024 5.057110 1.907288 8.163257 4.409796 35 H 5.086765 6.131314 3.322083 10.947810 6.144512 36 H 6.908585 8.932526 3.350790 7.717422 8.207713 37 H 6.922007 9.124902 4.073556 5.635897 8.125388 38 H 8.110299 10.341140 5.835955 3.493201 9.152154 39 H 6.645747 8.713376 4.891958 3.494519 7.515256 40 H 5.142713 7.242229 2.525482 5.647382 6.241084 41 H 4.189146 4.576775 4.923734 10.699353 4.595944 42 H 7.123968 6.257391 8.281095 14.916246 7.131951 43 H 6.713342 6.094543 7.452685 14.704770 6.976042 44 H 3.262760 3.955172 4.085982 10.978903 4.118081 45 H 2.525162 4.187268 2.767047 9.223701 3.752558 46 H 5.647810 6.985253 2.990135 9.638228 6.683540 47 H 6.642761 7.932541 3.470416 10.546411 7.752802 48 H 6.086727 6.954825 4.179229 11.326938 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798796 2.543851 1.566109 0.000000 15 C 5.901074 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214539 4.789575 4.817727 3.915581 4.672536 18 C 6.681034 4.387803 4.270131 3.670766 4.346687 19 C 10.394231 8.972032 8.928026 8.919941 9.263372 20 C 7.400215 5.369019 5.282799 4.933538 5.478286 21 C 8.386852 6.411916 6.528342 6.146305 6.769056 22 C 9.268980 7.492029 7.594927 7.344603 7.885186 23 C 9.275343 7.683396 7.629003 7.543366 7.934267 24 C 8.393029 6.839672 6.597891 6.599034 6.872941 25 C 7.414546 5.641176 5.342676 5.237061 5.562510 26 C 3.319217 2.518462 1.525002 2.538021 2.997933 27 C 3.752171 3.588007 2.534612 3.622774 3.664308 28 C 4.416337 4.729799 3.809706 4.770110 4.655280 29 C 4.715286 5.090103 4.354547 5.125931 5.093425 30 C 4.372148 4.400192 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220245 6.637669 7.643386 33 H 1.081055 2.858712 3.601426 4.874304 5.925380 34 H 4.414060 2.665862 1.923668 2.470437 3.065845 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131691 5.747494 5.877020 4.951738 5.671658 37 H 8.625739 6.564976 6.820704 6.312898 7.046770 38 H 10.104095 8.352795 8.556486 8.275318 8.863561 39 H 8.645892 7.296823 6.939013 7.074727 7.214824 40 H 6.869119 5.155106 4.627030 4.613638 4.791256 41 H 4.047163 3.828715 2.726224 3.862668 3.817597 42 H 5.547977 6.138404 5.438438 6.176503 6.056731 43 H 5.013522 5.081058 4.701134 5.099706 5.346521 44 H 2.717201 1.091096 2.189654 2.811296 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091284 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515004 2.171271 1.092979 48 H 5.882933 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774380 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452422 2.425325 25 C 4.161928 3.764120 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519608 7.365542 28 C 6.126829 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992566 8.553403 12.907272 9.546597 30 C 5.875445 8.224445 7.967943 12.730928 9.097448 31 C 4.534337 6.862814 6.616153 11.491723 7.770023 32 H 6.777422 7.956289 7.073796 8.928087 7.173407 33 H 5.731559 7.623411 7.225596 11.307017 8.092836 34 H 2.423435 4.173219 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802843 5.702965 36 H 3.491721 1.080603 2.216027 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627274 9.876286 44 H 3.379933 5.139745 5.008945 9.885374 6.130804 45 H 2.556608 3.927226 3.540236 8.132846 4.485815 46 H 2.766989 4.796154 4.187601 8.573794 5.083956 47 H 2.690425 4.482094 4.395356 9.435852 5.582044 48 H 3.436361 5.706848 5.403198 10.241527 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077383 9.031162 7.922438 6.712279 27 C 8.698174 9.605370 9.359123 8.136807 7.052799 28 C 10.081424 10.988591 10.717537 9.473037 8.413659 29 C 10.846772 11.853618 11.708624 10.518430 9.377619 30 C 10.332342 11.439344 11.457362 10.361722 9.131676 31 C 8.978989 10.109993 10.189821 9.146860 7.884979 32 H 7.949184 8.401131 8.133630 7.370162 6.859633 33 H 9.105773 10.072929 10.137732 9.239319 8.180737 34 H 5.103201 5.998822 5.846318 4.729860 3.535675 35 H 6.804423 8.074368 8.403195 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662875 7.388793 6.406110 42 H 11.923837 12.919580 12.745510 11.534610 10.415794 43 H 11.065140 12.224339 12.325104 11.275015 10.012253 44 H 7.095315 8.254045 8.567342 7.791131 6.554761 45 H 5.426184 6.526819 6.825733 6.107308 4.917465 46 H 6.440706 7.428295 7.307537 6.150628 4.920057 47 H 6.779484 7.936274 8.091796 7.127109 5.814755 48 H 7.831959 8.934996 8.935015 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616341 6.436210 7.197905 7.207499 33 H 3.174457 3.708066 4.121947 4.109831 3.623770 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044013 5.002117 5.059886 4.106801 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340745 9.143910 10.514532 11.166458 10.527539 38 H 10.055712 10.629366 12.014954 12.850716 12.390332 39 H 8.144584 8.173922 9.455435 10.593006 10.578299 40 H 5.893378 6.117239 7.455099 8.467740 8.313724 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995690 4.060033 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324183 3.653416 4.731939 5.436453 5.219779 47 H 4.007326 4.726410 5.637021 5.956949 5.402400 48 H 2.666400 3.192198 3.926334 4.232134 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471681 0.000000 33 H 3.117141 4.163190 0.000000 34 H 4.434957 5.040852 4.990941 0.000000 35 H 2.835397 7.123700 4.775463 3.474625 0.000000 36 H 7.860978 8.761008 8.544541 5.215984 5.207847 37 H 9.150459 8.404576 9.278522 5.631554 6.818167 38 H 11.044746 9.156227 10.911026 7.022310 8.942668 39 H 9.441101 7.424088 9.518132 5.019117 8.084067 40 H 7.126766 6.495242 7.597656 2.752087 5.630489 41 H 3.369654 5.280630 4.270389 3.172604 4.523829 42 H 3.390749 7.979107 4.876913 6.933497 6.066673 43 H 2.136507 7.995596 4.120277 6.556897 4.579151 44 H 2.813145 5.156259 2.673833 3.644906 2.556497 45 H 4.109434 4.603034 3.785248 2.558527 3.022948 46 H 4.246891 7.426853 6.270539 2.645875 3.063030 47 H 4.426081 8.601690 6.839893 3.874086 2.512167 48 H 3.062226 7.887441 5.749493 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804104 10.085939 7.324301 5.425789 42 H 11.096136 12.249506 13.922061 11.567572 9.485573 43 H 9.734726 11.177380 13.144240 11.543603 9.235703 44 H 6.030648 7.107290 9.061336 8.306242 6.113455 45 H 4.832604 5.528789 7.345110 6.678510 4.606639 46 H 5.807072 6.876316 8.453211 6.377329 4.041525 47 H 5.372201 6.965001 8.864980 7.545792 5.158456 48 H 6.702993 8.111934 9.924031 8.087226 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566529 7.201920 6.089774 1.771802 0.000000 46 H 3.494510 6.390564 6.054324 4.766697 4.410517 47 H 4.896100 6.869985 5.981359 4.904997 4.824703 48 H 3.557331 5.128205 4.538722 4.413891 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670916778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000026 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2610 480. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000060 0.000000717 0.000000323 2 9 0.000000295 0.000001099 0.000000662 3 9 -0.000000457 0.000000356 -0.000000134 4 8 -0.000000116 -0.000000033 -0.000000305 5 7 0.000000685 -0.000000004 0.000000193 6 7 0.000000946 -0.000000684 0.000000359 7 7 0.000000841 -0.000000557 0.000000277 8 7 -0.000000311 0.000000105 -0.000000119 9 7 -0.000000437 -0.000002049 -0.000001173 10 6 0.000000890 -0.000000863 0.000000255 11 6 0.000000973 0.000000007 0.000000533 12 6 0.000000488 0.000000010 0.000000338 13 6 0.000000113 0.000000478 0.000000139 14 6 -0.000000205 0.000000570 0.000000217 15 6 -0.000000620 0.000000800 0.000000001 16 6 -0.000000024 0.000000444 0.000000044 17 6 -0.000000010 0.000000343 0.000000023 18 6 -0.000000119 -0.000000155 0.000000081 19 6 -0.000000373 -0.000001709 -0.000000983 20 6 -0.000000183 -0.000000463 -0.000000282 21 6 -0.000000027 -0.000000633 -0.000000418 22 6 0.000000050 -0.000001087 -0.000000577 23 6 -0.000000395 -0.000001263 -0.000000725 24 6 -0.000000522 -0.000001136 -0.000000757 25 6 -0.000000377 -0.000000762 -0.000000492 26 6 0.000000021 0.000000510 0.000000245 27 6 -0.000000180 0.000000342 -0.000000022 28 6 -0.000000301 0.000000507 0.000000165 29 6 -0.000000085 0.000000916 0.000000303 30 6 0.000000103 0.000001095 0.000000484 31 6 0.000000076 0.000000942 0.000000494 32 1 0.000001032 -0.000001131 0.000000101 33 1 0.000000944 0.000000172 0.000000681 34 1 -0.000000225 -0.000000186 0.000000014 35 1 -0.000000041 0.000000972 0.000000387 36 1 0.000000065 0.000000262 0.000000164 37 1 0.000000128 -0.000000423 -0.000000115 38 1 0.000000040 -0.000001161 -0.000000505 39 1 -0.000000633 -0.000001354 -0.000000935 40 1 -0.000000536 -0.000000630 -0.000000594 41 1 -0.000000345 0.000000064 -0.000000182 42 1 -0.000000155 0.000001036 0.000000376 43 1 0.000000185 0.000001392 0.000000734 44 1 0.000000645 0.000000474 0.000000540 45 1 0.000000527 0.000000083 0.000000406 46 1 -0.000000810 0.000000551 -0.000000244 47 1 -0.000000806 0.000001029 -0.000000016 48 1 -0.000000692 0.000001005 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000049 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= -1.36D-12 DEPred=-1.60D-11 R= 8.54D-02 Trust test= 8.54D-02 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00485 Eigenvalues --- 0.00802 0.00947 0.01215 0.01426 0.01628 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02081 Eigenvalues --- 0.02129 0.02142 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02243 0.02254 0.02267 0.02301 0.02399 Eigenvalues --- 0.02486 0.02504 0.03119 0.04635 0.04647 Eigenvalues --- 0.04916 0.05109 0.05444 0.05540 0.05583 Eigenvalues --- 0.05734 0.06018 0.06611 0.06717 0.07129 Eigenvalues --- 0.07421 0.08545 0.08566 0.09877 0.12614 Eigenvalues --- 0.15018 0.15563 0.15826 0.15875 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16109 0.16184 0.16882 0.18474 Eigenvalues --- 0.18937 0.19300 0.20797 0.22009 0.22140 Eigenvalues --- 0.22356 0.22957 0.23054 0.23354 0.23853 Eigenvalues --- 0.23981 0.24567 0.24771 0.24850 0.24968 Eigenvalues --- 0.25068 0.25129 0.25813 0.26122 0.26629 Eigenvalues --- 0.27433 0.29341 0.29427 0.29527 0.31121 Eigenvalues --- 0.32488 0.33461 0.34441 0.34483 0.34522 Eigenvalues --- 0.34590 0.34689 0.34820 0.35315 0.35354 Eigenvalues --- 0.35415 0.35444 0.35474 0.35492 0.35618 Eigenvalues --- 0.35694 0.35966 0.36031 0.36370 0.36900 Eigenvalues --- 0.39744 0.40377 0.41004 0.41825 0.42340 Eigenvalues --- 0.42888 0.44223 0.45363 0.45760 0.46523 Eigenvalues --- 0.46738 0.46823 0.47491 0.47540 0.47917 Eigenvalues --- 0.48026 0.48324 0.49119 0.50836 0.51472 Eigenvalues --- 0.52294 0.53722 0.54126 0.56063 0.59249 Eigenvalues --- 0.63562 0.67597 1.26036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.31410610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88772683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11218 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000032 0.000004 NO Predicted change in Energy=-1.811526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993399 10.817131 2.790043 3 9 0 2.391262 9.345370 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125434 10.941170 5.939217 7 7 0 2.681415 12.650979 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199821 11.972367 10 6 0 3.039728 11.827381 5.584459 11 6 0 1.459916 12.231523 4.281599 12 6 0 -0.109710 10.439031 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379648 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772157 19 6 0 2.981160 4.681876 11.262227 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110556 6.362962 10.063670 22 6 0 0.820046 5.787115 10.912869 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265912 5.345691 9.012307 25 6 0 1.325493 5.920945 8.171954 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779462 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884353 6.085016 33 1 0 0.802054 12.632001 3.522973 34 1 0 0.898582 7.980668 5.330048 35 1 0 -2.210881 8.979388 4.143953 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020638 6.776382 10.485667 38 1 0 0.630875 5.739869 11.979840 39 1 0 3.190866 4.948653 8.607872 40 1 0 1.513990 5.969784 7.105393 41 1 0 1.960974 8.672121 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 -0.941693 11.087877 4.836115 45 1 0 -0.251795 10.115162 6.146515 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371431 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884313 5.610104 2.852398 0.000000 6 N 5.938580 5.186278 6.195701 3.086685 1.350502 7 N 7.632994 5.326320 5.677807 4.515634 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141587 9.011319 10.179052 10 C 7.218843 5.844804 6.183265 4.074119 2.083198 11 C 6.596138 4.018785 5.280798 3.826979 1.345691 12 C 4.088690 3.015403 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808668 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932704 4.268573 17 C 1.714640 6.346353 9.526146 4.977153 5.927496 18 C 2.543228 6.358945 8.775521 4.072237 5.347597 19 C 8.188872 11.582983 12.242195 7.976693 9.179325 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734436 10.829088 6.071574 7.054024 22 C 6.073834 9.959761 11.624500 6.958515 7.964803 23 C 6.764681 10.225741 11.204229 6.763327 8.012107 24 C 6.297185 9.316381 9.898753 5.606888 7.152302 25 C 4.981851 7.997041 8.962370 4.469017 6.128741 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155979 30 C 6.931756 2.343705 3.610220 4.799928 4.715109 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006540 6.919782 6.823508 4.796580 3.125392 33 H 6.777091 3.412550 5.102282 4.320596 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040932 6.851017 37 H 4.423467 8.746231 11.360585 6.574166 7.303798 38 H 6.770123 10.822097 12.673288 7.979542 8.812576 39 H 7.122448 9.755141 9.735648 5.795076 7.480444 40 H 4.926393 7.377046 7.952538 3.622073 5.632777 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125421 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150798 2.316420 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772767 2.721228 2.044539 46 H 4.208532 4.651720 5.471336 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945769 5.962626 48 H 4.611347 3.467551 4.882062 3.365590 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194400 11.289745 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975614 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376460 10.049191 3.473856 13 C 3.298015 4.422621 2.970499 10.011736 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733582 15 C 5.743614 6.945643 3.172187 10.364937 6.792593 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038453 8.044364 2.306736 7.760533 7.354150 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261081 10.413478 6.486665 1.163211 9.126813 20 C 5.643306 7.882921 2.462904 5.393125 6.869470 21 C 6.555208 8.806953 3.732657 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354863 23 C 7.206991 9.422761 5.089865 2.592215 8.190868 24 C 6.385374 8.562277 4.252121 3.510843 7.373007 25 C 5.552268 7.754822 2.871220 4.833503 6.672309 26 C 4.023631 4.382611 4.427037 11.345406 4.659525 27 C 4.397716 4.502639 5.181925 11.509094 4.787835 28 C 5.483438 5.080327 6.531409 12.822027 5.635263 29 C 6.176049 5.530504 7.208082 13.915279 6.306231 30 C 5.916396 5.428746 6.690540 13.790254 6.208789 31 C 4.909153 4.873852 5.366007 12.571997 5.434676 32 H 2.101058 2.151169 6.370492 9.683299 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057132 1.907290 8.163258 4.409810 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908589 8.932514 3.350790 7.717417 8.207714 37 H 6.921953 9.124835 4.073547 5.635898 8.125330 38 H 8.110263 10.341097 5.835950 3.493201 9.152118 39 H 6.645835 8.713489 4.891964 3.494518 7.515368 40 H 5.142812 7.242342 2.525490 5.647383 6.241198 41 H 4.189121 4.576789 4.923737 10.699357 4.595931 42 H 7.123942 6.257380 8.281096 14.916250 7.131924 43 H 6.713325 6.094524 7.452685 14.704771 6.976020 44 H 3.262763 3.955166 4.085975 10.978899 4.118081 45 H 2.525170 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985267 2.990131 9.638220 6.683543 47 H 6.642760 7.932548 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789560 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972031 8.928027 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478284 21 C 8.386819 6.411883 6.528324 6.146299 6.769061 22 C 9.268957 7.492001 7.594912 7.344598 7.885189 23 C 9.275361 7.683394 7.629003 7.543365 7.934263 24 C 8.393087 6.839696 6.597907 6.599037 6.872930 25 C 7.414602 5.641203 5.342694 5.237065 5.562498 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752188 3.588007 2.534612 3.622775 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372144 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601442 4.874308 5.925395 34 H 4.414080 2.665862 1.923668 2.470437 3.065841 35 H 4.906127 2.736190 2.168901 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671665 37 H 8.625669 6.564918 6.820672 6.312888 7.046779 38 H 10.104048 8.352754 8.556463 8.275311 8.863567 39 H 8.645983 7.296866 6.939042 7.074733 7.214809 40 H 6.869215 5.155161 4.627067 4.613646 4.791236 41 H 4.047187 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081059 4.701134 5.099705 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091300 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502844 3.717700 1.403231 22 C 5.979261 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519611 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777433 7.956299 7.073814 8.928134 7.173434 33 H 5.731555 7.623388 7.225589 11.307035 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829009 2.741444 2.729871 4.583054 2.163397 38 H 6.866411 5.069157 4.648098 2.675473 3.408062 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784474 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139722 5.008930 9.885370 6.130792 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482105 4.395359 9.435846 5.582045 48 H 3.436361 5.706854 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077370 9.031163 7.922454 6.712297 27 C 8.698160 9.605358 9.359125 8.136825 7.052818 28 C 10.081410 10.988580 10.717539 9.473055 8.413678 29 C 10.846757 11.853605 11.708625 10.518447 9.377636 30 C 10.332326 11.439330 11.457362 10.361737 9.131691 31 C 8.978972 10.109978 10.189821 9.146875 7.884994 32 H 7.949169 8.401127 8.133672 7.370249 6.859715 33 H 9.105736 10.072902 10.137746 9.239371 8.180788 34 H 5.103186 5.998810 5.846319 4.729876 3.535696 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394870 2.142708 1.084191 41 H 8.247638 9.040207 8.662879 7.388813 6.406131 42 H 11.923823 12.919568 12.745512 11.534627 10.415811 43 H 11.065122 12.224324 12.325103 11.275029 10.012267 44 H 7.095276 8.254013 8.567335 7.791149 6.554780 45 H 5.426145 6.526788 6.825727 6.107329 4.917489 46 H 6.440711 7.428297 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127091 5.814736 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627687 5.616317 6.436178 7.197873 7.207472 33 H 3.174481 3.708106 4.121987 4.109859 3.623783 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340714 9.143883 10.514505 11.166429 10.527508 38 H 10.055690 10.629346 12.014934 12.850695 12.390310 39 H 8.144613 8.173954 9.455466 10.593035 10.578326 40 H 5.893413 6.117277 7.455134 8.467772 8.313754 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937798 4.995694 4.060038 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040864 4.990965 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761017 8.544512 5.215982 5.207847 37 H 9.150427 8.404524 9.278447 5.631528 6.818156 38 H 11.044723 9.156197 10.910976 7.022292 8.942661 39 H 9.441128 7.424214 9.518217 5.019145 8.084075 40 H 7.126797 6.495364 7.597744 2.752132 5.630498 41 H 3.369654 5.280608 4.270434 3.172605 4.523829 42 H 3.390749 7.979071 4.876941 6.933497 6.066671 43 H 2.136507 7.995569 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644904 2.556493 45 H 4.109437 4.603040 3.785241 2.558525 3.022955 46 H 4.246895 7.426853 6.270562 2.645871 3.063030 47 H 4.426082 8.601692 6.839902 3.874084 2.512167 48 H 3.062230 7.887433 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804079 10.085920 7.324335 5.425830 42 H 11.096135 12.249478 13.922040 11.567602 9.485604 43 H 9.734721 11.177349 13.144217 11.543630 9.235731 44 H 6.030623 7.107226 9.061290 8.306278 6.113500 45 H 4.832589 5.528726 7.345065 6.678548 4.606691 46 H 5.807080 6.876327 8.453218 6.377309 4.041498 47 H 5.372214 6.965026 8.864998 7.545764 5.158420 48 H 6.703000 8.111939 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566525 7.201921 6.089778 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557333 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668877845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000028 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3287 3025. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000076 0.000000689 0.000000396 2 9 0.000000354 0.000001091 0.000000665 3 9 -0.000000420 0.000000323 -0.000000131 4 8 -0.000000097 -0.000000086 -0.000000111 5 7 0.000000626 -0.000000288 0.000000469 6 7 0.000000669 -0.000000510 0.000000151 7 7 0.000001275 -0.000000550 0.000000506 8 7 -0.000000106 0.000000051 -0.000000170 9 7 -0.000000422 -0.000002058 -0.000001158 10 6 0.000000940 -0.000000676 0.000000099 11 6 0.000000867 -0.000000184 0.000000486 12 6 0.000000550 0.000000245 0.000000342 13 6 -0.000000032 0.000000314 0.000000176 14 6 -0.000000178 0.000000608 0.000000157 15 6 -0.000000678 0.000000867 -0.000000015 16 6 -0.000000217 0.000000474 0.000000167 17 6 -0.000000098 0.000000301 0.000000084 18 6 -0.000000166 -0.000000021 -0.000000078 19 6 -0.000000338 -0.000001715 -0.000000947 20 6 -0.000000176 -0.000000482 -0.000000386 21 6 -0.000000068 -0.000000648 -0.000000267 22 6 -0.000000166 -0.000001039 -0.000000491 23 6 -0.000000248 -0.000001340 -0.000000736 24 6 -0.000000424 -0.000001131 -0.000000782 25 6 -0.000000419 -0.000000692 -0.000000602 26 6 -0.000000034 0.000000531 0.000000202 27 6 -0.000000210 0.000000322 0.000000040 28 6 -0.000000313 0.000000574 0.000000042 29 6 -0.000000095 0.000000887 0.000000335 30 6 0.000000077 0.000001082 0.000000584 31 6 0.000000081 0.000000929 0.000000440 32 1 0.000000999 -0.000001151 0.000000102 33 1 0.000000884 0.000000232 0.000000580 34 1 -0.000000166 -0.000000140 -0.000000149 35 1 -0.000000020 0.000000949 0.000000395 36 1 0.000000000 0.000000286 0.000000116 37 1 0.000000138 -0.000000488 -0.000000119 38 1 0.000000013 -0.000001181 -0.000000499 39 1 -0.000000610 -0.000001324 -0.000000961 40 1 -0.000000498 -0.000000607 -0.000000562 41 1 -0.000000339 0.000000042 -0.000000162 42 1 -0.000000158 0.000001044 0.000000366 43 1 0.000000203 0.000001390 0.000000725 44 1 0.000000653 0.000000471 0.000000621 45 1 0.000000536 0.000000046 0.000000315 46 1 -0.000000781 0.000000536 -0.000000228 47 1 -0.000000780 0.000001040 -0.000000019 48 1 -0.000000686 0.000000984 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000034 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= 1.73D-11 DEPred=-1.81D-11 R=-9.54D-01 Trust test=-9.54D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00401 0.00506 Eigenvalues --- 0.00797 0.00944 0.01202 0.01432 0.01627 Eigenvalues --- 0.01797 0.01922 0.02043 0.02068 0.02081 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02243 0.02253 0.02267 0.02301 0.02397 Eigenvalues --- 0.02486 0.02504 0.03115 0.04635 0.04643 Eigenvalues --- 0.04894 0.05106 0.05451 0.05539 0.05581 Eigenvalues --- 0.05756 0.06008 0.06597 0.06716 0.07133 Eigenvalues --- 0.07422 0.08539 0.08572 0.09870 0.12613 Eigenvalues --- 0.15006 0.15556 0.15817 0.15876 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16109 0.16187 0.16890 0.18441 Eigenvalues --- 0.18916 0.19309 0.20730 0.22004 0.22095 Eigenvalues --- 0.22333 0.22957 0.23028 0.23362 0.23859 Eigenvalues --- 0.23981 0.24562 0.24767 0.24846 0.24971 Eigenvalues --- 0.25067 0.25131 0.25817 0.26127 0.26622 Eigenvalues --- 0.27425 0.29362 0.29429 0.29529 0.31130 Eigenvalues --- 0.32475 0.33471 0.34430 0.34478 0.34520 Eigenvalues --- 0.34582 0.34688 0.34818 0.35312 0.35349 Eigenvalues --- 0.35415 0.35444 0.35475 0.35492 0.35613 Eigenvalues --- 0.35692 0.35967 0.36045 0.36367 0.36903 Eigenvalues --- 0.39739 0.40362 0.41005 0.41827 0.42336 Eigenvalues --- 0.42871 0.44203 0.45363 0.45673 0.46525 Eigenvalues --- 0.46719 0.46821 0.47500 0.47531 0.47908 Eigenvalues --- 0.48017 0.48342 0.49099 0.50836 0.51413 Eigenvalues --- 0.52247 0.53711 0.54119 0.56080 0.59238 Eigenvalues --- 0.63606 0.67564 1.26017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.10907705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90336440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 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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 0.000023 0.000004 NO Predicted change in Energy=-9.454666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083784 8.428270 4.480475 5 7 0 1.110921 11.214482 5.090747 6 7 0 2.125430 10.941168 5.939232 7 7 0 2.681441 12.650952 4.565652 8 7 0 -0.489314 7.380108 6.492300 9 7 0 3.766271 4.199836 11.972366 10 6 0 3.039736 11.827365 5.584472 11 6 0 1.459942 12.231504 4.281589 12 6 0 -0.109708 10.439037 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352520 8.344488 4.379650 15 6 0 -1.369706 7.119357 3.455902 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681888 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362928 10.063666 22 6 0 0.820032 5.787085 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265933 5.345735 9.012311 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974575 28 6 0 1.302953 9.709535 0.659561 29 6 0 0.339073 10.493221 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997226 11.884335 6.085039 33 1 0 0.802092 12.631977 3.522950 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733841 7.070009 8.960848 37 1 0 -1.020669 6.776316 10.485661 38 1 0 0.630848 5.739811 11.979832 39 1 0 3.190900 4.948727 8.607879 40 1 0 1.514021 5.969850 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462181 10.806222 -0.986533 43 1 0 -1.566011 11.471825 0.357066 44 1 0 -0.941687 11.087887 4.836110 45 1 0 -0.251799 10.115169 6.146513 46 1 0 -0.489980 6.497028 3.635541 47 1 0 -2.265062 6.519399 3.637535 48 1 0 -1.371444 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446985 3.884319 5.610107 2.852393 0.000000 6 N 5.938579 5.186283 6.195723 3.086689 1.350502 7 N 7.633003 5.326332 5.677802 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699509 13.141582 9.011316 10.179039 10 C 7.218845 5.844814 6.183282 4.074113 2.083198 11 C 6.596152 4.018796 5.280784 3.826962 1.345691 12 C 4.088701 3.015402 5.833692 2.422628 1.446306 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963548 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582983 12.242191 7.976691 9.179312 20 C 3.982868 7.642692 9.472002 4.748936 6.060294 21 C 4.699278 8.734449 10.829096 6.071585 7.054045 22 C 6.073834 9.959772 11.624507 6.958524 7.964817 23 C 6.764682 10.225741 11.204226 6.763325 8.012096 24 C 6.297186 9.316372 9.898739 5.606874 7.152267 25 C 4.981853 7.997030 8.962355 4.469001 6.128706 26 C 5.267953 2.374889 3.627073 2.359808 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595394 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715116 31 C 5.611390 1.354436 4.068841 3.688089 3.682703 32 H 8.006537 6.919792 6.823533 4.796577 3.125392 33 H 6.777112 3.412561 5.102247 4.320574 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746255 11.360602 6.574187 7.303841 38 H 6.770122 10.822114 12.673300 7.979556 8.812605 39 H 7.122450 9.755123 9.735624 5.795052 7.480390 40 H 4.926397 7.377025 7.952512 3.622039 5.632716 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877505 4.504722 2.597775 5.994099 6.125427 43 H 7.374141 2.555514 4.510065 5.769501 5.444256 44 H 4.150816 2.316419 6.159254 3.361929 2.072212 45 H 3.497263 3.846014 6.772769 2.721229 2.044538 46 H 4.208526 4.651718 5.471330 2.630654 5.189883 47 H 3.463544 4.388917 6.572894 3.945771 5.962625 48 H 4.611342 3.467548 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194380 11.289713 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975582 0.000000 11 C 2.203547 1.322380 5.676520 11.356711 2.087242 12 C 2.434906 3.603320 3.376461 10.049189 3.473855 13 C 3.298020 4.422617 2.970499 10.011734 4.295824 14 C 4.612069 5.903649 2.477588 10.051342 5.733580 15 C 5.743617 6.945637 3.172190 10.364942 6.792593 16 C 4.717726 6.437403 1.305059 8.894107 5.991220 17 C 6.038448 8.044369 2.306736 7.760535 7.354148 18 C 5.252659 7.378511 1.378669 6.862473 6.560184 19 C 8.261062 10.413449 6.486665 1.163211 9.126783 20 C 5.643294 7.882908 2.462904 5.393126 6.869454 21 C 6.555222 8.806971 3.732661 4.832392 7.736129 22 C 7.280498 9.532294 4.877858 3.510303 8.354869 23 C 7.206973 9.422737 5.089866 2.592215 8.190841 24 C 6.385329 8.562221 4.252119 3.510844 7.372949 25 C 5.552223 7.754770 2.871217 4.833503 6.672254 26 C 4.023643 4.382611 4.427036 11.345404 4.659534 27 C 4.397733 4.502634 5.181923 11.509090 4.787846 28 C 5.483458 5.080326 6.531408 12.822023 5.635279 29 C 6.176067 5.530510 7.208081 13.915276 6.306248 30 C 5.916410 5.428757 6.690540 13.790252 6.208805 31 C 4.909165 4.873860 5.366007 12.571995 5.434688 32 H 2.101058 2.151168 6.370476 9.683258 1.081943 33 H 3.232411 2.149312 6.169838 12.299593 3.147114 34 H 3.262025 5.057116 1.907288 8.163257 4.409799 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908585 8.932522 3.350790 7.717421 8.207712 37 H 6.921990 9.124882 4.073553 5.635897 8.125370 38 H 8.110286 10.341125 5.835953 3.493201 9.152141 39 H 6.645770 8.713405 4.891960 3.494518 7.515285 40 H 5.142740 7.242259 2.525484 5.647382 6.241114 41 H 4.189139 4.576777 4.923734 10.699353 4.595939 42 H 7.123961 6.257387 8.281095 14.916246 7.131943 43 H 6.713338 6.094538 7.452685 14.704769 6.976036 44 H 3.262761 3.955171 4.085980 10.978901 4.118081 45 H 2.525164 4.187268 2.767046 9.223699 3.752559 46 H 5.647808 6.985256 2.990134 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086725 6.954826 4.179228 11.326937 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789571 4.817726 3.915582 4.672538 18 C 6.681033 4.387800 4.270130 3.670766 4.346688 19 C 10.394235 8.972030 8.928025 8.919940 9.263371 20 C 7.400215 5.369017 5.282799 4.933538 5.478286 21 C 8.386841 6.411906 6.528336 6.146303 6.769058 22 C 9.268972 7.492020 7.594922 7.344602 7.885187 23 C 9.275346 7.683395 7.629003 7.543365 7.934267 24 C 8.393043 6.839678 6.597895 6.599035 6.872938 25 C 7.414560 5.641183 5.342681 5.237062 5.562507 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643385 33 H 1.081055 2.858711 3.601430 4.874305 5.925384 34 H 4.414065 2.665861 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154239 36 H 8.131686 5.747490 5.877018 4.951739 5.671660 37 H 8.625718 6.564959 6.820695 6.312895 7.046773 38 H 10.104080 8.352783 8.556479 8.275316 8.863563 39 H 8.645915 7.296834 6.939021 7.074728 7.214820 40 H 6.869144 5.155121 4.627040 4.613640 4.791251 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701134 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299526 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774380 2.452350 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452422 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519608 7.365542 28 C 6.126830 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992565 8.553402 12.907272 9.546596 30 C 5.875444 8.224444 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491722 7.770022 32 H 6.777425 7.956290 7.073800 8.928096 7.173412 33 H 5.731558 7.623405 7.225593 11.307019 8.092835 34 H 2.423436 4.173218 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627274 9.876285 44 H 3.379930 5.139739 5.008941 9.885372 6.130801 45 H 2.556608 3.927222 3.540233 8.132843 4.485812 46 H 2.766990 4.796156 4.187602 8.573793 5.083956 47 H 2.690425 4.482097 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031162 7.922442 6.712284 27 C 8.698170 9.605366 9.359122 8.136811 7.052804 28 C 10.081419 10.988587 10.717536 9.473042 8.413664 29 C 10.846767 11.853614 11.708623 10.518434 9.377623 30 C 10.332337 11.439339 11.457361 10.361725 9.131680 31 C 8.978984 10.109988 10.189820 9.146864 7.884983 32 H 7.949177 8.401127 8.133638 7.370183 6.859654 33 H 9.105762 10.072920 10.137734 9.239332 8.180750 34 H 5.103196 5.998818 5.846318 4.729863 3.535681 35 H 6.804422 8.074366 8.403194 7.546274 6.171285 36 H 2.932185 4.252796 5.275710 5.288999 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388798 6.406116 42 H 11.923833 12.919576 12.745510 11.534614 10.415798 43 H 11.065135 12.224334 12.325103 11.275018 10.012256 44 H 7.095304 8.254036 8.567339 7.791136 6.554766 45 H 5.426172 6.526810 6.825730 6.107314 4.917471 46 H 6.440708 7.428296 7.307536 6.150625 4.920053 47 H 6.779489 7.936278 8.091795 7.127105 5.814750 48 H 7.831960 8.934997 8.935014 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627700 5.616334 6.436200 7.197896 7.207492 33 H 3.174464 3.708076 4.121957 4.109838 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340736 9.143902 10.514524 11.166449 10.527530 38 H 10.055706 10.629360 12.014948 12.850710 12.390325 39 H 8.144591 8.173930 9.455443 10.593013 10.578306 40 H 5.893387 6.117250 7.455108 8.467748 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324184 3.653417 4.731941 5.436454 5.219780 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990947 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860976 8.761009 8.544533 5.215983 5.207847 37 H 9.150450 8.404559 9.278500 5.631547 6.818164 38 H 11.044739 9.156215 10.911010 7.022304 8.942666 39 H 9.441108 7.424120 9.518154 5.019124 8.084069 40 H 7.126775 6.495274 7.597680 2.752099 5.630491 41 H 3.369654 5.280623 4.270400 3.172604 4.523829 42 H 3.390749 7.979097 4.876920 6.933497 6.066672 43 H 2.136507 7.995589 4.120277 6.556898 4.579150 44 H 2.813146 5.156259 2.673830 3.644905 2.556496 45 H 4.109434 4.603036 3.785246 2.558527 3.022949 46 H 4.246892 7.426852 6.270544 2.645874 3.063030 47 H 4.426081 8.601690 6.839895 3.874086 2.512167 48 H 3.062227 7.887439 5.749498 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804096 10.085933 7.324310 5.425800 42 H 11.096136 12.249498 13.922054 11.567580 9.485581 43 H 9.734725 11.177371 13.144233 11.543610 9.235710 44 H 6.030641 7.107272 9.061322 8.306251 6.113467 45 H 4.832600 5.528771 7.345097 6.678520 4.606654 46 H 5.807075 6.876320 8.453214 6.377324 4.041517 47 H 5.372205 6.965009 8.864986 7.545785 5.158446 48 H 6.702995 8.111936 9.924032 8.087223 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494511 6.390566 6.054324 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557333 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670988708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000019 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2571. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2950. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2423 1733. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000064 0.000000739 0.000000298 2 9 0.000000307 0.000001101 0.000000662 3 9 -0.000000455 0.000000348 -0.000000129 4 8 -0.000000159 -0.000000023 -0.000000208 5 7 0.000000807 -0.000000002 0.000000259 6 7 0.000000815 -0.000000661 0.000000254 7 7 0.000000870 -0.000000475 0.000000239 8 7 -0.000000286 0.000000079 -0.000000048 9 7 -0.000000420 -0.000002060 -0.000001156 10 6 0.000000904 -0.000000920 0.000000324 11 6 0.000000875 -0.000000086 0.000000506 12 6 0.000000516 0.000000094 0.000000360 13 6 0.000000098 0.000000417 0.000000147 14 6 -0.000000193 0.000000607 0.000000196 15 6 -0.000000630 0.000000799 -0.000000015 16 6 -0.000000066 0.000000437 0.000000095 17 6 0.000000027 0.000000308 0.000000057 18 6 -0.000000095 -0.000000112 -0.000000044 19 6 -0.000000370 -0.000001712 -0.000000979 20 6 -0.000000201 -0.000000457 -0.000000315 21 6 -0.000000015 -0.000000642 -0.000000359 22 6 -0.000000006 -0.000001065 -0.000000558 23 6 -0.000000371 -0.000001269 -0.000000751 24 6 -0.000000512 -0.000001135 -0.000000764 25 6 -0.000000374 -0.000000765 -0.000000509 26 6 0.000000012 0.000000516 0.000000232 27 6 -0.000000208 0.000000345 0.000000010 28 6 -0.000000270 0.000000507 0.000000130 29 6 -0.000000105 0.000000916 0.000000306 30 6 0.000000080 0.000001101 0.000000512 31 6 0.000000105 0.000000923 0.000000488 32 1 0.000001068 -0.000001126 0.000000119 33 1 0.000000964 0.000000174 0.000000683 34 1 -0.000000200 -0.000000160 -0.000000073 35 1 -0.000000041 0.000000956 0.000000389 36 1 0.000000037 0.000000267 0.000000166 37 1 0.000000120 -0.000000435 -0.000000119 38 1 0.000000030 -0.000001167 -0.000000507 39 1 -0.000000630 -0.000001344 -0.000000944 40 1 -0.000000530 -0.000000621 -0.000000581 41 1 -0.000000345 0.000000060 -0.000000184 42 1 -0.000000155 0.000001040 0.000000368 43 1 0.000000191 0.000001392 0.000000730 44 1 0.000000645 0.000000461 0.000000563 45 1 0.000000528 0.000000072 0.000000367 46 1 -0.000000809 0.000000547 -0.000000242 47 1 -0.000000802 0.000001031 -0.000000014 48 1 -0.000000691 0.000000998 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000034 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= -2.18D-11 DEPred=-9.45D-12 R= 2.31D+00 Trust test= 2.31D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00399 0.00486 Eigenvalues --- 0.00801 0.00947 0.01215 0.01428 0.01628 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02082 Eigenvalues --- 0.02129 0.02142 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02243 0.02254 0.02267 0.02301 0.02399 Eigenvalues --- 0.02486 0.02504 0.03118 0.04636 0.04646 Eigenvalues --- 0.04914 0.05108 0.05445 0.05540 0.05583 Eigenvalues --- 0.05737 0.06020 0.06609 0.06716 0.07130 Eigenvalues --- 0.07422 0.08544 0.08569 0.09878 0.12615 Eigenvalues --- 0.15018 0.15563 0.15825 0.15879 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16109 0.16185 0.16884 0.18481 Eigenvalues --- 0.18941 0.19302 0.20774 0.22009 0.22135 Eigenvalues --- 0.22360 0.22959 0.23056 0.23354 0.23852 Eigenvalues --- 0.23981 0.24564 0.24772 0.24850 0.24969 Eigenvalues --- 0.25068 0.25130 0.25814 0.26125 0.26628 Eigenvalues --- 0.27433 0.29353 0.29425 0.29528 0.31124 Eigenvalues --- 0.32479 0.33465 0.34441 0.34484 0.34522 Eigenvalues --- 0.34591 0.34688 0.34819 0.35315 0.35355 Eigenvalues --- 0.35415 0.35445 0.35475 0.35492 0.35619 Eigenvalues --- 0.35694 0.35965 0.36033 0.36365 0.36911 Eigenvalues --- 0.39742 0.40381 0.40994 0.41822 0.42340 Eigenvalues --- 0.42886 0.44223 0.45364 0.45755 0.46529 Eigenvalues --- 0.46743 0.46823 0.47496 0.47548 0.47914 Eigenvalues --- 0.48027 0.48333 0.49120 0.50833 0.51458 Eigenvalues --- 0.52280 0.53715 0.54123 0.56067 0.59255 Eigenvalues --- 0.63585 0.67591 1.26029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.90046592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89088173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 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0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000021 0.000004 NO Predicted change in Energy=-7.956312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391261 9.345369 -0.041542 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110914 11.214486 5.090746 6 7 0 2.125434 10.941170 5.939218 7 7 0 2.681417 12.650976 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199822 11.972366 10 6 0 3.039728 11.827379 5.584460 11 6 0 1.459918 12.231521 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981160 4.681877 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110557 6.362959 10.063670 22 6 0 0.820045 5.787113 10.912868 23 6 0 2.016336 5.273737 10.389948 24 6 0 2.265914 5.345695 9.012307 25 6 0 1.325495 5.920948 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709541 0.659564 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884352 6.085018 33 1 0 0.802057 12.631999 3.522971 34 1 0 0.898581 7.980669 5.330049 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020640 6.776377 10.485666 38 1 0 0.630873 5.739864 11.979840 39 1 0 3.190869 4.948659 8.607872 40 1 0 1.513993 5.969789 7.105393 41 1 0 1.960973 8.672120 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 -0.941692 11.087878 4.836114 45 1 0 -0.251796 10.115163 6.146515 46 1 0 -0.489970 6.497024 3.635541 47 1 0 -2.265052 6.519392 3.637531 48 1 0 -1.371432 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884314 5.610104 2.852398 0.000000 6 N 5.938579 5.186278 6.195703 3.086685 1.350502 7 N 7.632994 5.326321 5.677807 4.515632 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141586 9.011318 10.179051 10 C 7.218843 5.844805 6.183266 4.074118 2.083198 11 C 6.596139 4.018786 5.280797 3.826977 1.345691 12 C 4.088691 3.015403 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268573 17 C 1.714640 6.346354 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734437 10.829089 6.071574 7.054026 22 C 6.073834 9.959762 11.624501 6.958516 7.964804 23 C 6.764681 10.225741 11.204229 6.763326 8.012106 24 C 6.297185 9.316380 9.898752 5.606887 7.152299 25 C 4.981851 7.997040 8.962368 4.469015 6.128739 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611386 1.354436 4.068841 3.688089 3.682698 32 H 8.006539 6.919782 6.823510 4.796579 3.125392 33 H 6.777092 3.412551 5.102279 4.320594 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851017 37 H 4.423467 8.746233 11.360586 6.574168 7.303801 38 H 6.770123 10.822099 12.673289 7.979543 8.812578 39 H 7.122448 9.755140 9.735646 5.795074 7.480440 40 H 4.926394 7.377044 7.952536 3.622070 5.632772 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444250 44 H 4.150799 2.316420 6.159257 3.361929 2.072212 45 H 3.497256 3.846018 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572897 3.945769 5.962625 48 H 4.611347 3.467551 4.882062 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445743 0.000000 9 N 9.194399 11.289742 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975611 0.000000 11 C 2.203547 1.322380 5.676528 11.356730 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970499 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172187 10.364937 6.792593 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038452 8.044364 2.306736 7.760533 7.354150 18 C 5.252666 7.378516 1.378669 6.862472 6.560193 19 C 8.261080 10.413475 6.486665 1.163211 9.126810 20 C 5.643305 7.882919 2.462904 5.393125 6.869469 21 C 6.555209 8.806954 3.732658 4.832392 7.736116 22 C 7.280490 9.532285 4.877856 3.510303 8.354864 23 C 7.206990 9.422759 5.089865 2.592215 8.190865 24 C 6.385370 8.562272 4.252121 3.510843 7.373002 25 C 5.552264 7.754818 2.871220 4.833503 6.672305 26 C 4.023632 4.382611 4.427037 11.345406 4.659526 27 C 4.397717 4.502638 5.181924 11.509093 4.787836 28 C 5.483440 5.080327 6.531409 12.822026 5.635264 29 C 6.176051 5.530505 7.208082 13.915279 6.306232 30 C 5.916397 5.428747 6.690540 13.790254 6.208791 31 C 4.909154 4.873853 5.366007 12.571997 5.434677 32 H 2.101058 2.151169 6.370491 9.683295 1.081943 33 H 3.232411 2.149312 6.169843 12.299610 3.147114 34 H 3.262027 5.057131 1.907289 8.163258 4.409809 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908588 8.932515 3.350790 7.717418 8.207713 37 H 6.921956 9.124839 4.073548 5.635898 8.125333 38 H 8.110265 10.341099 5.835950 3.493201 9.152120 39 H 6.645830 8.713482 4.891963 3.494518 7.515361 40 H 5.142806 7.242335 2.525490 5.647383 6.241191 41 H 4.189122 4.576788 4.923737 10.699357 4.595931 42 H 7.123943 6.257381 8.281096 14.916249 7.131926 43 H 6.713326 6.094525 7.452685 14.704771 6.976021 44 H 3.262763 3.955167 4.085975 10.978900 4.118081 45 H 2.525169 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985266 2.990131 9.638221 6.683543 47 H 6.642760 7.932547 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394252 8.972031 8.928026 8.919939 9.263367 20 C 7.400221 5.369014 5.282798 4.933538 5.478284 21 C 8.386821 6.411885 6.528325 6.146299 6.769060 22 C 9.268958 7.492003 7.594913 7.344598 7.885189 23 C 9.275360 7.683395 7.629003 7.543365 7.934263 24 C 8.393083 6.839694 6.597906 6.599037 6.872931 25 C 7.414599 5.641201 5.342693 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414079 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747480 5.877015 4.951739 5.671665 37 H 8.625673 6.564921 6.820674 6.312888 7.046778 38 H 10.104051 8.352756 8.556464 8.275311 8.863566 39 H 8.645977 7.296863 6.939040 7.074733 7.214809 40 H 6.869209 5.155158 4.627065 4.613646 4.791237 41 H 4.047186 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081058 4.701134 5.099706 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777432 7.956297 7.073813 8.928130 7.173432 33 H 5.731556 7.623389 7.225589 11.307034 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139723 5.008931 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395359 9.435846 5.582044 48 H 3.436361 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077370 9.031163 7.922453 6.712296 27 C 8.698160 9.605359 9.359124 8.136824 7.052817 28 C 10.081410 10.988580 10.717539 9.473054 8.413677 29 C 10.846758 11.853606 11.708625 10.518446 9.377634 30 C 10.332327 11.439331 11.457362 10.361736 9.131690 31 C 8.978973 10.109979 10.189821 9.146874 7.884993 32 H 7.949170 8.401126 8.133669 7.370243 6.859710 33 H 9.105738 10.072903 10.137745 9.239368 8.180785 34 H 5.103186 5.998811 5.846319 4.729875 3.535694 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388811 6.406130 42 H 11.923824 12.919568 12.745512 11.534625 10.415810 43 H 11.065123 12.224325 12.325103 11.275028 10.012266 44 H 7.095278 8.254015 8.567336 7.791148 6.554779 45 H 5.426148 6.526790 6.825727 6.107328 4.917488 46 H 6.440711 7.428297 7.307531 6.150615 4.920043 47 H 6.779497 7.936283 8.091791 7.127092 5.814737 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616318 6.436179 7.197875 7.207474 33 H 3.174480 3.708104 4.121985 4.109858 3.623782 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340716 9.143884 10.514507 11.166431 10.527510 38 H 10.055691 10.629347 12.014935 12.850696 12.390311 39 H 8.144611 8.173952 9.455464 10.593033 10.578325 40 H 5.893411 6.117275 7.455132 8.467770 8.313752 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731945 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040863 4.990964 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761015 8.544514 5.215982 5.207847 37 H 9.150429 8.404527 9.278452 5.631530 6.818156 38 H 11.044725 9.156198 10.910978 7.022293 8.942661 39 H 9.441126 7.424206 9.518212 5.019143 8.084074 40 H 7.126795 6.495356 7.597739 2.752130 5.630497 41 H 3.369654 5.280609 4.270431 3.172605 4.523829 42 H 3.390749 7.979073 4.876939 6.933497 6.066671 43 H 2.136507 7.995571 4.120278 6.556898 4.579148 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022954 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062230 7.887433 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804080 10.085921 7.324333 5.425827 42 H 11.096135 12.249480 13.922041 11.567600 9.485602 43 H 9.734721 11.177350 13.144218 11.543628 9.235729 44 H 6.030624 7.107230 9.061292 8.306276 6.113497 45 H 4.832589 5.528729 7.345067 6.678546 4.606689 46 H 5.807080 6.876326 8.453218 6.377310 4.041499 47 H 5.372214 6.965025 8.864997 7.545765 5.158422 48 H 6.703000 8.111939 9.924034 8.087213 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390570 6.054328 4.766694 4.410515 47 H 4.896105 6.869988 5.981361 4.904992 4.824705 48 H 3.557333 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669231146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1618 1399. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000050 0.000000697 0.000000365 2 9 0.000000345 0.000001097 0.000000665 3 9 -0.000000426 0.000000326 -0.000000130 4 8 -0.000000124 -0.000000073 -0.000000101 5 7 0.000000678 -0.000000273 0.000000471 6 7 0.000000643 -0.000000479 0.000000096 7 7 0.000001256 -0.000000484 0.000000435 8 7 -0.000000162 0.000000072 -0.000000168 9 7 -0.000000381 -0.000002081 -0.000001121 10 6 0.000000934 -0.000000766 0.000000192 11 6 0.000000846 -0.000000228 0.000000513 12 6 0.000000559 0.000000239 0.000000362 13 6 -0.000000012 0.000000331 0.000000171 14 6 -0.000000187 0.000000631 0.000000162 15 6 -0.000000662 0.000000850 -0.000000019 16 6 -0.000000155 0.000000456 0.000000166 17 6 -0.000000097 0.000000289 0.000000113 18 6 -0.000000158 -0.000000011 -0.000000131 19 6 -0.000000580 -0.000001574 -0.000001167 20 6 -0.000000181 -0.000000485 -0.000000365 21 6 -0.000000042 -0.000000670 -0.000000204 22 6 0.000000008 -0.000001116 -0.000000554 23 6 -0.000000188 -0.000001371 -0.000000673 24 6 -0.000000452 -0.000001144 -0.000000600 25 6 -0.000000351 -0.000000733 -0.000000585 26 6 -0.000000033 0.000000526 0.000000209 27 6 -0.000000223 0.000000329 0.000000043 28 6 -0.000000294 0.000000556 0.000000054 29 6 -0.000000106 0.000000896 0.000000329 30 6 0.000000070 0.000001088 0.000000574 31 6 0.000000102 0.000000917 0.000000452 32 1 0.000001011 -0.000001135 0.000000097 33 1 0.000000897 0.000000226 0.000000579 34 1 -0.000000158 -0.000000141 -0.000000159 35 1 -0.000000025 0.000000942 0.000000395 36 1 0.000000004 0.000000282 0.000000127 37 1 0.000000114 -0.000000481 -0.000000127 38 1 -0.000000006 -0.000001180 -0.000000533 39 1 -0.000000636 -0.000001297 -0.000000968 40 1 -0.000000507 -0.000000589 -0.000000579 41 1 -0.000000335 0.000000042 -0.000000169 42 1 -0.000000157 0.000001043 0.000000365 43 1 0.000000204 0.000001391 0.000000725 44 1 0.000000648 0.000000470 0.000000612 45 1 0.000000533 0.000000049 0.000000309 46 1 -0.000000790 0.000000537 -0.000000232 47 1 -0.000000787 0.000001038 -0.000000016 48 1 -0.000000688 0.000000987 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000043 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= 2.96D-11 DEPred=-7.96D-12 R=-3.72D+00 Trust test=-3.72D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00517 Eigenvalues --- 0.00795 0.00942 0.01195 0.01434 0.01627 Eigenvalues --- 0.01797 0.01922 0.02043 0.02068 0.02081 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02243 0.02253 0.02267 0.02300 0.02396 Eigenvalues --- 0.02486 0.02504 0.03113 0.04635 0.04644 Eigenvalues --- 0.04885 0.05107 0.05453 0.05540 0.05581 Eigenvalues --- 0.05765 0.06002 0.06588 0.06715 0.07136 Eigenvalues --- 0.07424 0.08539 0.08573 0.09866 0.12619 Eigenvalues --- 0.15025 0.15554 0.15809 0.15876 0.15955 Eigenvalues --- 0.15994 0.15999 0.16001 0.16003 0.16015 Eigenvalues --- 0.16018 0.16109 0.16186 0.16893 0.18425 Eigenvalues --- 0.18914 0.19308 0.20746 0.22000 0.22079 Eigenvalues --- 0.22323 0.22960 0.23027 0.23365 0.23858 Eigenvalues --- 0.23981 0.24553 0.24769 0.24847 0.24970 Eigenvalues --- 0.25067 0.25132 0.25818 0.26123 0.26622 Eigenvalues --- 0.27428 0.29371 0.29428 0.29530 0.31131 Eigenvalues --- 0.32474 0.33473 0.34426 0.34476 0.34519 Eigenvalues --- 0.34576 0.34688 0.34818 0.35311 0.35350 Eigenvalues --- 0.35414 0.35444 0.35474 0.35492 0.35614 Eigenvalues --- 0.35692 0.35966 0.36044 0.36361 0.36914 Eigenvalues --- 0.39732 0.40373 0.40910 0.41807 0.42340 Eigenvalues --- 0.42874 0.44200 0.45360 0.45746 0.46531 Eigenvalues --- 0.46725 0.46821 0.47503 0.47541 0.47914 Eigenvalues --- 0.48027 0.48336 0.49104 0.50830 0.51402 Eigenvalues --- 0.52237 0.53703 0.54115 0.56079 0.59245 Eigenvalues --- 0.63629 0.67567 1.25984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.70429821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90189085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11218 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 -0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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-0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00002 -0.00002 -1.55478 D15 2.58225 -0.00000 0.00000 -0.00002 -0.00002 2.58223 D16 0.54377 -0.00000 0.00000 -0.00002 -0.00002 0.54375 D17 1.55441 -0.00000 0.00000 -0.00002 -0.00002 1.55439 D18 -0.59176 -0.00000 0.00000 -0.00002 -0.00002 -0.59178 D19 -2.63024 -0.00000 0.00000 -0.00002 -0.00002 -2.63026 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 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D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000030 0.000004 NO Predicted change in Energy=-1.641151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699206 2 9 0 -1.993400 10.817139 2.790043 3 9 0 2.391247 9.345352 -0.041549 4 8 0 1.083783 8.428272 4.480475 5 7 0 1.110924 11.214482 5.090746 6 7 0 2.125429 10.941169 5.939236 7 7 0 2.681450 12.650944 4.565650 8 7 0 -0.489314 7.380111 6.492301 9 7 0 3.766272 4.199839 11.972366 10 6 0 3.039738 11.827361 5.584475 11 6 0 1.459951 12.231498 4.281584 12 6 0 -0.109707 10.439039 5.114131 13 6 0 -0.053206 9.196324 4.182530 14 6 0 -1.352521 8.344491 4.379652 15 6 0 -1.369709 7.119360 3.455904 16 6 0 -1.475291 7.895663 5.810220 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030416 7.772159 19 6 0 2.981168 4.681891 11.262226 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110579 6.362914 10.063664 22 6 0 0.820025 5.787071 10.912862 23 6 0 2.016342 5.273746 10.389948 24 6 0 2.265940 5.345751 9.012314 25 6 0 1.325518 5.921001 8.171962 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284856 1.974574 28 6 0 1.302949 9.709531 0.659559 29 6 0 0.339071 10.493218 0.044140 30 6 0 -0.779468 10.860587 0.785689 31 6 0 -0.891989 10.436123 2.099958 32 1 0 3.997227 11.884332 6.085046 33 1 0 0.802105 12.631969 3.522940 34 1 0 0.898577 7.980674 5.330049 35 1 0 -2.210886 8.979400 4.143961 36 1 0 -2.733843 7.070006 8.960848 37 1 0 -1.020682 6.776289 10.485658 38 1 0 0.630836 5.739785 11.979829 39 1 0 3.190914 4.948756 8.607883 40 1 0 1.514034 5.969877 7.105405 41 1 0 1.960963 8.672111 2.421670 42 1 0 0.462178 10.806218 -0.986535 43 1 0 -1.566013 11.471825 0.357066 44 1 0 -0.941684 11.087891 4.836108 45 1 0 -0.251799 10.115173 6.146512 46 1 0 -0.489983 6.497030 3.635542 47 1 0 -2.265066 6.519403 3.637538 48 1 0 -1.371448 7.427342 2.407505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446988 3.884320 5.610109 2.852391 0.000000 6 N 5.938579 5.186285 6.195731 3.086691 1.350502 7 N 7.633007 5.326335 5.677803 4.515613 2.192191 8 N 2.556053 5.270878 7.406146 2.760565 4.384920 9 N 9.349231 12.699509 13.141581 9.011316 10.179036 10 C 7.218846 5.844817 6.183289 4.074112 2.083198 11 C 6.596157 4.018798 5.280780 3.826956 1.345691 12 C 4.088704 3.015401 5.833692 2.422627 1.446306 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597500 2.963548 5.059276 16 C 1.737233 4.233784 7.162046 2.932703 4.268572 17 C 1.714640 6.346361 9.526144 4.977155 5.927505 18 C 2.543228 6.358950 8.775519 4.072238 5.347597 19 C 8.188873 11.582983 12.242190 7.976690 9.179310 20 C 3.982869 7.642694 9.472002 4.748936 6.060295 21 C 4.699278 8.734455 10.829100 6.071590 7.054056 22 C 6.073834 9.959777 11.624510 6.958528 7.964826 23 C 6.764683 10.225742 11.204225 6.763325 8.012095 24 C 6.297187 9.316368 9.898734 5.606870 7.152255 25 C 4.981854 7.997027 8.962350 4.468995 6.128693 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666056 28 C 7.595394 4.078195 1.344831 4.035971 4.683713 29 C 7.844043 3.617364 2.352949 4.949714 5.155987 30 C 6.931761 2.343705 3.610221 4.799928 4.715118 31 C 5.611391 1.354436 4.068841 3.688089 3.682704 32 H 8.006537 6.919794 6.823544 4.796577 3.125392 33 H 6.777119 3.412564 5.102236 4.320566 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231536 3.357354 4.114173 36 H 2.448624 7.257279 10.605984 6.040934 6.851029 37 H 4.423465 8.746265 11.360609 6.574195 7.303861 38 H 6.770121 10.822121 12.673306 7.979563 8.812619 39 H 7.122451 9.755117 9.735615 5.795044 7.480370 40 H 4.926399 7.377018 7.952502 3.622026 5.632693 41 H 6.561016 4.513738 2.589565 2.251129 3.782880 42 H 8.877505 4.504722 2.597775 5.994099 6.125430 43 H 7.374142 2.555514 4.510065 5.769501 5.444258 44 H 4.150822 2.316418 6.159254 3.361929 2.072213 45 H 3.497266 3.846013 6.772770 2.721230 2.044538 46 H 4.208524 4.651718 5.471327 2.630655 5.189882 47 H 3.463541 4.388917 6.572892 3.945771 5.962624 48 H 4.611340 3.467548 4.882059 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445728 0.000000 9 N 9.194376 11.289706 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975575 0.000000 11 C 2.203547 1.322380 5.676518 11.356706 2.087242 12 C 2.434906 3.603320 3.376462 10.049190 3.473855 13 C 3.298022 4.422615 2.970499 10.011734 4.295825 14 C 4.612069 5.903649 2.477588 10.051342 5.733579 15 C 5.743618 6.945636 3.172191 10.364942 6.792593 16 C 4.717725 6.437402 1.305059 8.894107 5.991218 17 C 6.038448 8.044372 2.306736 7.760535 7.354148 18 C 5.252657 7.378510 1.378669 6.862472 6.560182 19 C 8.261058 10.413442 6.486665 1.163211 9.126776 20 C 5.643292 7.882906 2.462904 5.393125 6.869451 21 C 6.555231 8.806981 3.732662 4.832391 7.736137 22 C 7.280506 9.532301 4.877859 3.510302 8.354876 23 C 7.206970 9.422732 5.089866 2.592215 8.190835 24 C 6.385315 8.562202 4.252118 3.510843 7.372931 25 C 5.552207 7.754752 2.871215 4.833503 6.672236 26 C 4.023648 4.382611 4.427036 11.345404 4.659538 27 C 4.397740 4.502633 5.181923 11.509090 4.787851 28 C 5.483465 5.080327 6.531407 12.822022 5.635285 29 C 6.176074 5.530513 7.208081 13.915276 6.306255 30 C 5.916415 5.428760 6.690540 13.790252 6.208811 31 C 4.909168 4.873862 5.366007 12.571995 5.434692 32 H 2.101058 2.151169 6.370472 9.683249 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262024 5.057110 1.907288 8.163257 4.409796 35 H 5.086765 6.131314 3.322083 10.947810 6.144512 36 H 6.908585 8.932526 3.350790 7.717421 8.207713 37 H 6.922008 9.124903 4.073556 5.635896 8.125389 38 H 8.110300 10.341141 5.835955 3.493200 9.152155 39 H 6.645747 8.713375 4.891958 3.494518 7.515255 40 H 5.142712 7.242228 2.525482 5.647382 6.241083 41 H 4.189146 4.576775 4.923734 10.699352 4.595944 42 H 7.123968 6.257391 8.281095 14.916246 7.131951 43 H 6.713342 6.094543 7.452685 14.704769 6.976042 44 H 3.262760 3.955172 4.085982 10.978902 4.118081 45 H 2.525162 4.187268 2.767047 9.223700 3.752558 46 H 5.647810 6.985253 2.990135 9.638227 6.683540 47 H 6.642761 7.932542 3.470416 10.546410 7.752802 48 H 6.086727 6.954825 4.179229 11.326937 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798796 2.543851 1.566109 0.000000 15 C 5.901074 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214539 4.789575 4.817727 3.915581 4.672536 18 C 6.681034 4.387803 4.270131 3.670766 4.346687 19 C 10.394231 8.972031 8.928025 8.919940 9.263372 20 C 7.400215 5.369020 5.282800 4.933538 5.478286 21 C 8.386853 6.411917 6.528342 6.146305 6.769056 22 C 9.268980 7.492029 7.594927 7.344603 7.885186 23 C 9.275343 7.683396 7.629003 7.543366 7.934267 24 C 8.393028 6.839672 6.597891 6.599034 6.872941 25 C 7.414545 5.641176 5.342676 5.237061 5.562510 26 C 3.319217 2.518462 1.525002 2.538021 2.997933 27 C 3.752171 3.588007 2.534612 3.622774 3.664308 28 C 4.416337 4.729799 3.809706 4.770110 4.655280 29 C 4.715286 5.090103 4.354547 5.125931 5.093425 30 C 4.372148 4.400192 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220245 6.637669 7.643386 33 H 1.081055 2.858712 3.601426 4.874304 5.925380 34 H 4.414060 2.665862 1.923668 2.470438 3.065845 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131691 5.747494 5.877020 4.951738 5.671658 37 H 8.625740 6.564977 6.820705 6.312899 7.046770 38 H 10.104095 8.352796 8.556486 8.275318 8.863560 39 H 8.645891 7.296822 6.939013 7.074727 7.214824 40 H 6.869118 5.155106 4.627029 4.613638 4.791257 41 H 4.047163 3.828715 2.726224 3.862668 3.817597 42 H 5.547977 6.138404 5.438438 6.176503 6.056731 43 H 5.013522 5.081058 4.701134 5.099706 5.346521 44 H 2.717201 1.091096 2.189654 2.811296 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091284 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515004 2.171271 1.092979 48 H 5.882933 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722664 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406290 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126829 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907272 9.546597 30 C 5.875445 8.224445 7.967943 12.730927 9.097449 31 C 4.534337 6.862814 6.616153 11.491723 7.770023 32 H 6.777422 7.956289 7.073796 8.928087 7.173407 33 H 5.731559 7.623411 7.225596 11.307016 8.092836 34 H 2.423436 4.173219 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491721 1.080603 2.216028 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583052 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675957 3.408616 40 H 3.784471 4.035280 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269244 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627274 9.876286 44 H 3.379933 5.139745 5.008945 9.885374 6.130805 45 H 2.556608 3.927227 3.540236 8.132845 4.485815 46 H 2.766989 4.796154 4.187601 8.573794 5.083956 47 H 2.690425 4.482094 4.395356 9.435852 5.582044 48 H 3.436361 5.706848 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077383 9.031162 7.922438 6.712279 27 C 8.698174 9.605370 9.359122 8.136807 7.052798 28 C 10.081424 10.988591 10.717536 9.473037 8.413659 29 C 10.846772 11.853618 11.708624 10.518430 9.377619 30 C 10.332343 11.439344 11.457362 10.361722 9.131676 31 C 8.978989 10.109993 10.189821 9.146860 7.884979 32 H 7.949184 8.401132 8.133630 7.370162 6.859633 33 H 9.105774 10.072929 10.137732 9.239318 8.180737 34 H 5.103201 5.998822 5.846318 4.729860 3.535675 35 H 6.804424 8.074368 8.403195 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147014 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662875 7.388793 6.406110 42 H 11.923838 12.919580 12.745510 11.534610 10.415794 43 H 11.065140 12.224339 12.325104 11.275015 10.012253 44 H 7.095315 8.254046 8.567342 7.791131 6.554760 45 H 5.426185 6.526820 6.825733 6.107308 4.917465 46 H 6.440706 7.428294 7.307537 6.150628 4.920057 47 H 6.779484 7.936274 8.091796 7.127110 5.814755 48 H 7.831959 8.934996 8.935015 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616341 6.436210 7.197905 7.207499 33 H 3.174457 3.708066 4.121947 4.109831 3.623770 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044013 5.002118 5.059886 4.106801 36 H 7.302186 8.312450 9.600738 10.033386 9.220700 37 H 8.340745 9.143910 10.514533 11.166458 10.527539 38 H 10.055712 10.629366 12.014954 12.850716 12.390332 39 H 8.144583 8.173922 9.455435 10.593005 10.578299 40 H 5.893377 6.117239 7.455099 8.467739 8.313724 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995690 4.060033 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324183 3.653416 4.731939 5.436452 5.219779 47 H 4.007326 4.726411 5.637021 5.956949 5.402400 48 H 2.666400 3.192198 3.926334 4.232134 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471681 0.000000 33 H 3.117141 4.163190 0.000000 34 H 4.434957 5.040852 4.990941 0.000000 35 H 2.835397 7.123700 4.775463 3.474625 0.000000 36 H 7.860978 8.761008 8.544542 5.215984 5.207847 37 H 9.150460 8.404577 9.278523 5.631555 6.818168 38 H 11.044747 9.156228 10.911027 7.022310 8.942668 39 H 9.441101 7.424087 9.518131 5.019117 8.084067 40 H 7.126766 6.495241 7.597655 2.752086 5.630489 41 H 3.369654 5.280630 4.270389 3.172604 4.523829 42 H 3.390749 7.979107 4.876913 6.933497 6.066673 43 H 2.136507 7.995596 4.120276 6.556897 4.579151 44 H 2.813145 5.156259 2.673833 3.644906 2.556497 45 H 4.109434 4.603034 3.785248 2.558527 3.022948 46 H 4.246891 7.426853 6.270539 2.645875 3.063030 47 H 4.426081 8.601690 6.839893 3.874086 2.512167 48 H 3.062226 7.887441 5.749493 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472257 0.000000 41 H 8.207848 8.804104 10.085939 7.324301 5.425789 42 H 11.096136 12.249507 13.922061 11.567572 9.485572 43 H 9.734727 11.177381 13.144240 11.543603 9.235702 44 H 6.030648 7.107291 9.061336 8.306241 6.113455 45 H 4.832604 5.528790 7.345111 6.678510 4.606639 46 H 5.807072 6.876316 8.453211 6.377330 4.041525 47 H 5.372201 6.965001 8.864980 7.545792 5.158457 48 H 6.702993 8.111934 9.924030 8.087226 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566529 7.201920 6.089774 1.771802 0.000000 46 H 3.494510 6.390564 6.054324 4.766697 4.410517 47 H 4.896101 6.869985 5.981359 4.904997 4.824703 48 H 3.557331 5.128205 4.538722 4.413891 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671183139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000027 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3105 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2865 2405. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000067 0.000000717 0.000000327 2 9 0.000000296 0.000001098 0.000000663 3 9 -0.000000458 0.000000356 -0.000000134 4 8 -0.000000111 -0.000000035 -0.000000311 5 7 0.000000669 -0.000000012 0.000000190 6 7 0.000000956 -0.000000682 0.000000368 7 7 0.000000844 -0.000000567 0.000000286 8 7 -0.000000310 0.000000098 -0.000000106 9 7 -0.000000474 -0.000002027 -0.000001207 10 6 0.000000888 -0.000000854 0.000000242 11 6 0.000000987 0.000000015 0.000000538 12 6 0.000000488 0.000000001 0.000000334 13 6 0.000000116 0.000000485 0.000000140 14 6 -0.000000202 0.000000565 0.000000216 15 6 -0.000000619 0.000000802 0.000000002 16 6 -0.000000022 0.000000444 0.000000054 17 6 0.000000004 0.000000342 0.000000015 18 6 -0.000000115 -0.000000160 0.000000094 19 6 -0.000000151 -0.000001843 -0.000000783 20 6 -0.000000193 -0.000000458 -0.000000287 21 6 -0.000000060 -0.000000611 -0.000000452 22 6 -0.000000094 -0.000001020 -0.000000542 23 6 -0.000000429 -0.000001245 -0.000000750 24 6 -0.000000517 -0.000001115 -0.000000922 25 6 -0.000000410 -0.000000743 -0.000000522 26 6 0.000000019 0.000000509 0.000000246 27 6 -0.000000174 0.000000340 -0.000000026 28 6 -0.000000305 0.000000508 0.000000167 29 6 -0.000000084 0.000000916 0.000000302 30 6 0.000000106 0.000001094 0.000000483 31 6 0.000000070 0.000000948 0.000000492 32 1 0.000001028 -0.000001132 0.000000099 33 1 0.000000941 0.000000174 0.000000677 34 1 -0.000000228 -0.000000189 0.000000022 35 1 -0.000000043 0.000000975 0.000000384 36 1 0.000000070 0.000000262 0.000000159 37 1 0.000000141 -0.000000429 -0.000000120 38 1 0.000000042 -0.000001167 -0.000000474 39 1 -0.000000606 -0.000001367 -0.000000938 40 1 -0.000000537 -0.000000631 -0.000000580 41 1 -0.000000346 0.000000064 -0.000000182 42 1 -0.000000155 0.000001035 0.000000378 43 1 0.000000184 0.000001392 0.000000734 44 1 0.000000643 0.000000477 0.000000537 45 1 0.000000528 0.000000082 0.000000410 46 1 -0.000000810 0.000000552 -0.000000244 47 1 -0.000000807 0.000001028 -0.000000016 48 1 -0.000000691 0.000001005 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000612 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 0.000000051 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= -3.09D-11 DEPred=-1.64D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00486 Eigenvalues --- 0.00802 0.00947 0.01215 0.01428 0.01629 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02082 Eigenvalues --- 0.02129 0.02142 0.02165 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02245 0.02254 0.02268 0.02300 0.02399 Eigenvalues --- 0.02486 0.02504 0.03119 0.04636 0.04648 Eigenvalues --- 0.04916 0.05110 0.05446 0.05540 0.05583 Eigenvalues --- 0.05733 0.06021 0.06613 0.06714 0.07135 Eigenvalues --- 0.07422 0.08545 0.08567 0.09880 0.12617 Eigenvalues --- 0.15026 0.15566 0.15819 0.15877 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16109 0.16184 0.16887 0.18481 Eigenvalues --- 0.18944 0.19303 0.20806 0.22008 0.22141 Eigenvalues --- 0.22364 0.22962 0.23055 0.23354 0.23855 Eigenvalues --- 0.23980 0.24562 0.24777 0.24851 0.24969 Eigenvalues --- 0.25068 0.25130 0.25814 0.26131 0.26621 Eigenvalues --- 0.27438 0.29360 0.29426 0.29529 0.31124 Eigenvalues --- 0.32491 0.33461 0.34442 0.34484 0.34522 Eigenvalues --- 0.34589 0.34689 0.34820 0.35316 0.35355 Eigenvalues --- 0.35415 0.35442 0.35474 0.35492 0.35620 Eigenvalues --- 0.35694 0.35966 0.36039 0.36372 0.36915 Eigenvalues --- 0.39744 0.40388 0.40979 0.41814 0.42341 Eigenvalues --- 0.42889 0.44237 0.45363 0.45748 0.46531 Eigenvalues --- 0.46743 0.46822 0.47487 0.47539 0.47919 Eigenvalues --- 0.48033 0.48333 0.49114 0.50849 0.51466 Eigenvalues --- 0.52298 0.53718 0.54122 0.56064 0.59249 Eigenvalues --- 0.63599 0.67604 1.26019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.50788915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88767001D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11218 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.846924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993399 10.817131 2.790043 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125434 10.941170 5.939217 7 7 0 2.681415 12.650979 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199821 11.972366 10 6 0 3.039728 11.827380 5.584459 11 6 0 1.459916 12.231523 4.281599 12 6 0 -0.109710 10.439031 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981160 4.681876 11.262227 20 6 0 0.123650 6.433700 8.681931 21 6 0 -0.110556 6.362962 10.063670 22 6 0 0.820046 5.787115 10.912869 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265912 5.345691 9.012307 25 6 0 1.325493 5.920945 8.171954 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779462 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884353 6.085016 33 1 0 0.802054 12.632001 3.522973 34 1 0 0.898582 7.980669 5.330048 35 1 0 -2.210881 8.979388 4.143953 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020638 6.776382 10.485667 38 1 0 0.630875 5.739869 11.979840 39 1 0 3.190866 4.948653 8.607872 40 1 0 1.513990 5.969784 7.105393 41 1 0 1.960974 8.672121 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 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6.346353 9.526146 4.977153 5.927496 18 C 2.543228 6.358945 8.775521 4.072237 5.347597 19 C 8.188872 11.582983 12.242195 7.976693 9.179324 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734436 10.829088 6.071574 7.054024 22 C 6.073835 9.959761 11.624500 6.958515 7.964803 23 C 6.764681 10.225740 11.204229 6.763327 8.012107 24 C 6.297185 9.316381 9.898753 5.606888 7.152302 25 C 4.981851 7.997041 8.962370 4.469016 6.128741 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155979 30 C 6.931756 2.343705 3.610220 4.799928 4.715109 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006540 6.919782 6.823508 4.796580 3.125392 33 H 6.777091 3.412550 5.102282 4.320596 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040932 6.851017 37 H 4.423467 8.746231 11.360585 6.574166 7.303798 38 H 6.770123 10.822097 12.673288 7.979542 8.812576 39 H 7.122448 9.755141 9.735648 5.795076 7.480444 40 H 4.926393 7.377045 7.952538 3.622073 5.632777 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125421 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150798 2.316420 6.159257 3.361929 2.072212 45 H 3.497255 3.846018 6.772767 2.721228 2.044539 46 H 4.208532 4.651720 5.471336 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945769 5.962625 48 H 4.611347 3.467551 4.882062 3.365590 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194400 11.289745 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975614 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376460 10.049191 3.473856 13 C 3.298015 4.422621 2.970499 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172187 10.364937 6.792593 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038453 8.044364 2.306736 7.760533 7.354150 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261081 10.413478 6.486665 1.163211 9.126813 20 C 5.643306 7.882921 2.462904 5.393125 6.869470 21 C 6.555208 8.806953 3.732657 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354863 23 C 7.206991 9.422761 5.089865 2.592215 8.190867 24 C 6.385374 8.562276 4.252121 3.510843 7.373006 25 C 5.552268 7.754822 2.871220 4.833503 6.672309 26 C 4.023631 4.382611 4.427037 11.345406 4.659525 27 C 4.397716 4.502639 5.181925 11.509094 4.787835 28 C 5.483438 5.080327 6.531409 12.822026 5.635263 29 C 6.176049 5.530504 7.208082 13.915279 6.306231 30 C 5.916396 5.428746 6.690540 13.790254 6.208790 31 C 4.909153 4.873852 5.366007 12.571997 5.434676 32 H 2.101058 2.151169 6.370492 9.683299 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057132 1.907290 8.163258 4.409810 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908589 8.932515 3.350790 7.717417 8.207714 37 H 6.921953 9.124836 4.073547 5.635898 8.125330 38 H 8.110263 10.341097 5.835950 3.493201 9.152118 39 H 6.645835 8.713488 4.891963 3.494518 7.515368 40 H 5.142811 7.242341 2.525490 5.647383 6.241198 41 H 4.189121 4.576789 4.923737 10.699357 4.595931 42 H 7.123942 6.257380 8.281096 14.916249 7.131924 43 H 6.713325 6.094524 7.452685 14.704771 6.976020 44 H 3.262763 3.955166 4.085975 10.978899 4.118081 45 H 2.525170 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985267 2.990130 9.638220 6.683543 47 H 6.642760 7.932548 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179225 11.326931 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789560 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972031 8.928026 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478284 21 C 8.386819 6.411883 6.528324 6.146299 6.769061 22 C 9.268957 7.492001 7.594912 7.344598 7.885189 23 C 9.275361 7.683394 7.629003 7.543365 7.934263 24 C 8.393087 6.839696 6.597907 6.599037 6.872930 25 C 7.414602 5.641203 5.342694 5.237065 5.562498 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752188 3.588007 2.534612 3.622775 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372144 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601442 4.874308 5.925395 34 H 4.414080 2.665862 1.923668 2.470437 3.065841 35 H 4.906127 2.736190 2.168901 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671665 37 H 8.625669 6.564918 6.820672 6.312888 7.046779 38 H 10.104048 8.352754 8.556463 8.275311 8.863566 39 H 8.645983 7.296866 6.939041 7.074733 7.214809 40 H 6.869214 5.155161 4.627067 4.613646 4.791236 41 H 4.047187 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081059 4.701134 5.099705 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091300 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519611 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777433 7.956299 7.073814 8.928134 7.173434 33 H 5.731555 7.623388 7.225589 11.307035 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829009 2.741444 2.729871 4.583054 2.163397 38 H 6.866411 5.069157 4.648098 2.675473 3.408061 39 H 6.187462 5.883543 4.634031 2.675957 3.408616 40 H 3.784474 4.035271 2.687833 4.592446 2.152612 41 H 4.888047 7.130818 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139722 5.008930 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482105 4.395359 9.435846 5.582045 48 H 3.436361 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077370 9.031163 7.922454 6.712297 27 C 8.698160 9.605358 9.359125 8.136825 7.052818 28 C 10.081410 10.988580 10.717539 9.473055 8.413678 29 C 10.846757 11.853605 11.708625 10.518447 9.377636 30 C 10.332326 11.439330 11.457362 10.361737 9.131691 31 C 8.978972 10.109978 10.189821 9.146875 7.884994 32 H 7.949169 8.401127 8.133672 7.370249 6.859715 33 H 9.105736 10.072902 10.137746 9.239371 8.180788 34 H 5.103186 5.998810 5.846319 4.729876 3.535696 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394870 2.142709 1.084191 41 H 8.247638 9.040207 8.662879 7.388812 6.406131 42 H 11.923823 12.919568 12.745512 11.534626 10.415811 43 H 11.065123 12.224324 12.325103 11.275029 10.012267 44 H 7.095276 8.254013 8.567335 7.791149 6.554780 45 H 5.426146 6.526788 6.825727 6.107329 4.917489 46 H 6.440711 7.428297 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127091 5.814736 48 H 7.831961 8.934997 8.935010 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616317 6.436178 7.197873 7.207473 33 H 3.174481 3.708106 4.121987 4.109859 3.623783 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340714 9.143883 10.514505 11.166429 10.527508 38 H 10.055690 10.629346 12.014934 12.850695 12.390310 39 H 8.144612 8.173954 9.455466 10.593035 10.578326 40 H 5.893413 6.117277 7.455134 8.467772 8.313754 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040864 4.990965 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761017 8.544512 5.215982 5.207847 37 H 9.150427 8.404524 9.278448 5.631528 6.818156 38 H 11.044723 9.156197 10.910976 7.022292 8.942661 39 H 9.441127 7.424214 9.518217 5.019144 8.084075 40 H 7.126797 6.495363 7.597744 2.752132 5.630498 41 H 3.369654 5.280608 4.270433 3.172605 4.523829 42 H 3.390749 7.979071 4.876941 6.933497 6.066671 43 H 2.136507 7.995569 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644904 2.556493 45 H 4.109436 4.603040 3.785241 2.558525 3.022955 46 H 4.246895 7.426853 6.270562 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062230 7.887433 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804079 10.085920 7.324335 5.425830 42 H 11.096135 12.249478 13.922040 11.567602 9.485604 43 H 9.734721 11.177349 13.144217 11.543629 9.235731 44 H 6.030623 7.107226 9.061290 8.306278 6.113499 45 H 4.832589 5.528726 7.345065 6.678548 4.606691 46 H 5.807080 6.876327 8.453218 6.377309 4.041497 47 H 5.372214 6.965026 8.864998 7.545764 5.158420 48 H 6.703000 8.111939 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566525 7.201921 6.089778 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557333 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668941657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000028 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2829 405. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000080 0.000000689 0.000000396 2 9 0.000000352 0.000001093 0.000000665 3 9 -0.000000421 0.000000324 -0.000000130 4 8 -0.000000096 -0.000000085 -0.000000112 5 7 0.000000627 -0.000000280 0.000000463 6 7 0.000000676 -0.000000517 0.000000161 7 7 0.000001264 -0.000000555 0.000000505 8 7 -0.000000100 0.000000053 -0.000000175 9 7 -0.000000410 -0.000002065 -0.000001148 10 6 0.000000939 -0.000000673 0.000000097 11 6 0.000000872 -0.000000176 0.000000479 12 6 0.000000547 0.000000245 0.000000343 13 6 -0.000000032 0.000000311 0.000000178 14 6 -0.000000179 0.000000609 0.000000156 15 6 -0.000000680 0.000000866 -0.000000015 16 6 -0.000000228 0.000000477 0.000000157 17 6 -0.000000103 0.000000304 0.000000083 18 6 -0.000000171 -0.000000023 -0.000000073 19 6 -0.000000430 -0.000001659 -0.000001030 20 6 -0.000000174 -0.000000481 -0.000000388 21 6 -0.000000053 -0.000000660 -0.000000248 22 6 -0.000000091 -0.000001072 -0.000000519 23 6 -0.000000239 -0.000001344 -0.000000730 24 6 -0.000000436 -0.000001137 -0.000000695 25 6 -0.000000399 -0.000000703 -0.000000587 26 6 -0.000000032 0.000000532 0.000000202 27 6 -0.000000210 0.000000322 0.000000040 28 6 -0.000000312 0.000000574 0.000000040 29 6 -0.000000095 0.000000887 0.000000337 30 6 0.000000077 0.000001083 0.000000583 31 6 0.000000082 0.000000929 0.000000438 32 1 0.000001000 -0.000001152 0.000000103 33 1 0.000000885 0.000000230 0.000000583 34 1 -0.000000166 -0.000000139 -0.000000150 35 1 -0.000000019 0.000000948 0.000000397 36 1 -0.000000002 0.000000285 0.000000118 37 1 0.000000133 -0.000000485 -0.000000117 38 1 0.000000010 -0.000001178 -0.000000509 39 1 -0.000000619 -0.000001320 -0.000000963 40 1 -0.000000498 -0.000000607 -0.000000569 41 1 -0.000000339 0.000000041 -0.000000161 42 1 -0.000000158 0.000001044 0.000000366 43 1 0.000000203 0.000001390 0.000000725 44 1 0.000000654 0.000000470 0.000000623 45 1 0.000000536 0.000000046 0.000000315 46 1 -0.000000780 0.000000535 -0.000000228 47 1 -0.000000779 0.000001040 -0.000000019 48 1 -0.000000686 0.000000984 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000033 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= 2.00D-11 DEPred=-1.85D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00307 0.00401 0.00507 Eigenvalues --- 0.00797 0.00944 0.01202 0.01434 0.01627 Eigenvalues --- 0.01797 0.01922 0.02043 0.02068 0.02082 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02244 0.02253 0.02267 0.02300 0.02397 Eigenvalues --- 0.02486 0.02504 0.03115 0.04636 0.04645 Eigenvalues --- 0.04894 0.05107 0.05453 0.05540 0.05582 Eigenvalues --- 0.05756 0.06011 0.06599 0.06713 0.07139 Eigenvalues --- 0.07424 0.08539 0.08573 0.09873 0.12615 Eigenvalues --- 0.15013 0.15558 0.15809 0.15877 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16109 0.16187 0.16895 0.18450 Eigenvalues --- 0.18921 0.19312 0.20738 0.22004 0.22096 Eigenvalues --- 0.22342 0.22962 0.23029 0.23363 0.23860 Eigenvalues --- 0.23980 0.24557 0.24772 0.24847 0.24971 Eigenvalues --- 0.25066 0.25132 0.25818 0.26137 0.26613 Eigenvalues --- 0.27430 0.29380 0.29431 0.29530 0.31133 Eigenvalues --- 0.32478 0.33472 0.34432 0.34478 0.34520 Eigenvalues --- 0.34582 0.34688 0.34819 0.35312 0.35350 Eigenvalues --- 0.35415 0.35442 0.35474 0.35492 0.35615 Eigenvalues --- 0.35691 0.35967 0.36052 0.36370 0.36915 Eigenvalues --- 0.39740 0.40371 0.40937 0.41809 0.42339 Eigenvalues --- 0.42872 0.44219 0.45361 0.45721 0.46532 Eigenvalues --- 0.46722 0.46821 0.47499 0.47528 0.47910 Eigenvalues --- 0.48024 0.48350 0.49099 0.50844 0.51412 Eigenvalues --- 0.52253 0.53709 0.54114 0.56081 0.59239 Eigenvalues --- 0.63639 0.67572 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.08857514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90269116D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000023 0.000004 NO Predicted change in Energy=-9.387715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391252 9.345358 -0.041546 4 8 0 1.083784 8.428270 4.480475 5 7 0 1.110921 11.214483 5.090746 6 7 0 2.125430 10.941168 5.939232 7 7 0 2.681441 12.650952 4.565652 8 7 0 -0.489314 7.380108 6.492300 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039735 11.827365 5.584471 11 6 0 1.459942 12.231504 4.281589 12 6 0 -0.109708 10.439037 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352520 8.344488 4.379651 15 6 0 -1.369706 7.119357 3.455902 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030416 7.772158 19 6 0 2.981167 4.681888 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362928 10.063666 22 6 0 0.820032 5.787084 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265932 5.345735 9.012311 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974575 28 6 0 1.302953 9.709535 0.659561 29 6 0 0.339074 10.493221 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997226 11.884336 6.085038 33 1 0 0.802091 12.631977 3.522950 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733841 7.070009 8.960848 37 1 0 -1.020669 6.776316 10.485661 38 1 0 0.630848 5.739810 11.979832 39 1 0 3.190900 4.948727 8.607879 40 1 0 1.514021 5.969850 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462182 10.806222 -0.986533 43 1 0 -1.566011 11.471825 0.357066 44 1 0 -0.941687 11.087887 4.836110 45 1 0 -0.251799 10.115169 6.146513 46 1 0 -0.489980 6.497028 3.635541 47 1 0 -2.265062 6.519399 3.637535 48 1 0 -1.371443 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446985 3.884319 5.610107 2.852393 0.000000 6 N 5.938579 5.186283 6.195722 3.086689 1.350502 7 N 7.633003 5.326332 5.677802 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699509 13.141581 9.011316 10.179039 10 C 7.218845 5.844814 6.183281 4.074113 2.083198 11 C 6.596152 4.018795 5.280784 3.826962 1.345691 12 C 4.088700 3.015402 5.833692 2.422628 1.446306 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582983 12.242191 7.976690 9.179312 20 C 3.982869 7.642692 9.472002 4.748936 6.060295 21 C 4.699279 8.734450 10.829096 6.071585 7.054045 22 C 6.073834 9.959772 11.624507 6.958524 7.964818 23 C 6.764682 10.225741 11.204226 6.763325 8.012097 24 C 6.297186 9.316372 9.898739 5.606874 7.152267 25 C 4.981853 7.997031 8.962355 4.469001 6.128706 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424965 3.624380 2.348506 2.650321 3.666055 28 C 7.595394 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715116 31 C 5.611390 1.354436 4.068841 3.688089 3.682703 32 H 8.006537 6.919791 6.823533 4.796578 3.125392 33 H 6.777111 3.412561 5.102248 4.320574 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746255 11.360602 6.574187 7.303842 38 H 6.770122 10.822114 12.673300 7.979556 8.812605 39 H 7.122450 9.755123 9.735624 5.795052 7.480390 40 H 4.926397 7.377025 7.952512 3.622039 5.632716 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994099 6.125427 43 H 7.374141 2.555514 4.510065 5.769501 5.444256 44 H 4.150816 2.316419 6.159254 3.361929 2.072212 45 H 3.497263 3.846014 6.772769 2.721229 2.044538 46 H 4.208526 4.651718 5.471330 2.630654 5.189883 47 H 3.463545 4.388917 6.572894 3.945771 5.962625 48 H 4.611342 3.467548 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194380 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356711 2.087242 12 C 2.434906 3.603320 3.376461 10.049189 3.473855 13 C 3.298020 4.422617 2.970499 10.011734 4.295824 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743617 6.945637 3.172190 10.364941 6.792593 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038449 8.044369 2.306736 7.760535 7.354148 18 C 5.252659 7.378511 1.378669 6.862472 6.560184 19 C 8.261062 10.413450 6.486665 1.163211 9.126783 20 C 5.643294 7.882909 2.462904 5.393125 6.869455 21 C 6.555223 8.806972 3.732661 4.832392 7.736129 22 C 7.280499 9.532294 4.877858 3.510302 8.354870 23 C 7.206974 9.422738 5.089866 2.592215 8.190842 24 C 6.385330 8.562221 4.252119 3.510843 7.372950 25 C 5.552223 7.754770 2.871217 4.833503 6.672255 26 C 4.023643 4.382611 4.427036 11.345404 4.659534 27 C 4.397733 4.502634 5.181923 11.509090 4.787846 28 C 5.483458 5.080326 6.531408 12.822023 5.635278 29 C 6.176067 5.530510 7.208081 13.915276 6.306248 30 C 5.916410 5.428756 6.690540 13.790252 6.208805 31 C 4.909164 4.873860 5.366007 12.571995 5.434688 32 H 2.101058 2.151168 6.370477 9.683259 1.081943 33 H 3.232411 2.149312 6.169838 12.299594 3.147114 34 H 3.262025 5.057116 1.907288 8.163256 4.409800 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908585 8.932522 3.350790 7.717421 8.207712 37 H 6.921991 9.124883 4.073553 5.635897 8.125370 38 H 8.110287 10.341126 5.835953 3.493201 9.152142 39 H 6.645770 8.713405 4.891959 3.494518 7.515285 40 H 5.142740 7.242259 2.525484 5.647382 6.241115 41 H 4.189139 4.576777 4.923734 10.699353 4.595939 42 H 7.123961 6.257387 8.281095 14.916246 7.131943 43 H 6.713338 6.094537 7.452685 14.704769 6.976036 44 H 3.262761 3.955171 4.085980 10.978901 4.118081 45 H 2.525164 4.187268 2.767046 9.223698 3.752559 46 H 5.647808 6.985256 2.990134 9.638226 6.683541 47 H 6.642761 7.932543 3.470415 10.546409 7.752802 48 H 6.086725 6.954826 4.179228 11.326936 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789570 4.817726 3.915582 4.672538 18 C 6.681033 4.387800 4.270130 3.670766 4.346687 19 C 10.394235 8.972030 8.928025 8.919940 9.263371 20 C 7.400216 5.369017 5.282799 4.933538 5.478286 21 C 8.386842 6.411906 6.528337 6.146303 6.769058 22 C 9.268972 7.492020 7.594922 7.344602 7.885187 23 C 9.275347 7.683395 7.629003 7.543365 7.934266 24 C 8.393043 6.839678 6.597895 6.599035 6.872938 25 C 7.414560 5.641183 5.342681 5.237062 5.562507 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643385 33 H 1.081055 2.858711 3.601430 4.874305 5.925384 34 H 4.414065 2.665861 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154239 36 H 8.131686 5.747490 5.877018 4.951739 5.671660 37 H 8.625718 6.564959 6.820695 6.312896 7.046773 38 H 10.104080 8.352783 8.556479 8.275316 8.863562 39 H 8.645915 7.296834 6.939021 7.074728 7.214820 40 H 6.869145 5.155121 4.627040 4.613640 4.791251 41 H 4.047169 3.828714 2.726224 3.862668 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701134 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907272 9.546596 30 C 5.875444 8.224444 7.967943 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491722 7.770022 32 H 6.777425 7.956291 7.073800 8.928097 7.173413 33 H 5.731558 7.623405 7.225594 11.307020 8.092835 34 H 2.423436 4.173218 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379930 5.139739 5.008941 9.885372 6.130801 45 H 2.556608 3.927222 3.540233 8.132843 4.485812 46 H 2.766990 4.796156 4.187602 8.573792 5.083956 47 H 2.690425 4.482097 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031162 7.922442 6.712284 27 C 8.698170 9.605366 9.359122 8.136811 7.052804 28 C 10.081419 10.988587 10.717536 9.473042 8.413664 29 C 10.846767 11.853614 11.708623 10.518434 9.377623 30 C 10.332338 11.439339 11.457361 10.361725 9.131680 31 C 8.978984 10.109988 10.189820 9.146864 7.884983 32 H 7.949178 8.401128 8.133639 7.370184 6.859654 33 H 9.105762 10.072920 10.137735 9.239332 8.180750 34 H 5.103196 5.998818 5.846318 4.729864 3.535681 35 H 6.804422 8.074366 8.403194 7.546274 6.171285 36 H 2.932186 4.252796 5.275710 5.288999 4.291962 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388798 6.406116 42 H 11.923833 12.919576 12.745510 11.534614 10.415798 43 H 11.065135 12.224334 12.325103 11.275018 10.012256 44 H 7.095304 8.254036 8.567339 7.791136 6.554766 45 H 5.426173 6.526810 6.825730 6.107314 4.917471 46 H 6.440708 7.428296 7.307535 6.150625 4.920053 47 H 6.779489 7.936278 8.091795 7.127105 5.814750 48 H 7.831960 8.934997 8.935014 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627699 5.616334 6.436200 7.197896 7.207492 33 H 3.174464 3.708077 4.121957 4.109838 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340736 9.143902 10.514525 11.166450 10.527530 38 H 10.055706 10.629360 12.014948 12.850710 12.390325 39 H 8.144591 8.173930 9.455443 10.593013 10.578306 40 H 5.893387 6.117249 7.455108 8.467748 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324184 3.653417 4.731941 5.436454 5.219781 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990948 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860976 8.761010 8.544533 5.215983 5.207847 37 H 9.150450 8.404560 9.278501 5.631547 6.818164 38 H 11.044739 9.156216 10.911011 7.022304 8.942666 39 H 9.441108 7.424121 9.518154 5.019124 8.084069 40 H 7.126774 6.495274 7.597680 2.752099 5.630491 41 H 3.369654 5.280623 4.270401 3.172604 4.523829 42 H 3.390749 7.979096 4.876920 6.933497 6.066672 43 H 2.136507 7.995589 4.120277 6.556898 4.579150 44 H 2.813146 5.156259 2.673830 3.644905 2.556496 45 H 4.109435 4.603036 3.785246 2.558527 3.022949 46 H 4.246892 7.426852 6.270545 2.645874 3.063030 47 H 4.426081 8.601690 6.839895 3.874086 2.512167 48 H 3.062227 7.887439 5.749498 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804097 10.085933 7.324310 5.425800 42 H 11.096136 12.249498 13.922054 11.567580 9.485581 43 H 9.734725 11.177371 13.144233 11.543610 9.235710 44 H 6.030641 7.107272 9.061322 8.306251 6.113467 45 H 4.832600 5.528771 7.345097 6.678520 4.606653 46 H 5.807075 6.876320 8.453214 6.377324 4.041517 47 H 5.372205 6.965009 8.864986 7.545784 5.158446 48 H 6.702995 8.111936 9.924032 8.087222 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494512 6.390566 6.054325 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557333 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671073487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000019 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2990 2788. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000067 0.000000739 0.000000299 2 9 0.000000310 0.000001099 0.000000662 3 9 -0.000000453 0.000000348 -0.000000130 4 8 -0.000000160 -0.000000024 -0.000000205 5 7 0.000000810 -0.000000008 0.000000267 6 7 0.000000804 -0.000000654 0.000000241 7 7 0.000000884 -0.000000466 0.000000238 8 7 -0.000000291 0.000000077 -0.000000044 9 7 -0.000000433 -0.000002052 -0.000001167 10 6 0.000000903 -0.000000925 0.000000328 11 6 0.000000864 -0.000000099 0.000000512 12 6 0.000000521 0.000000098 0.000000360 13 6 0.000000098 0.000000421 0.000000146 14 6 -0.000000192 0.000000607 0.000000197 15 6 -0.000000630 0.000000800 -0.000000015 16 6 -0.000000058 0.000000433 0.000000105 17 6 0.000000033 0.000000305 0.000000058 18 6 -0.000000089 -0.000000110 -0.000000049 19 6 -0.000000276 -0.000001769 -0.000000895 20 6 -0.000000203 -0.000000458 -0.000000313 21 6 -0.000000025 -0.000000633 -0.000000380 22 6 -0.000000080 -0.000001032 -0.000000532 23 6 -0.000000388 -0.000001259 -0.000000766 24 6 -0.000000502 -0.000001128 -0.000000848 25 6 -0.000000395 -0.000000754 -0.000000518 26 6 0.000000010 0.000000516 0.000000231 27 6 -0.000000210 0.000000345 0.000000012 28 6 -0.000000270 0.000000507 0.000000131 29 6 -0.000000105 0.000000917 0.000000304 30 6 0.000000078 0.000001101 0.000000515 31 6 0.000000105 0.000000922 0.000000491 32 1 0.000001069 -0.000001124 0.000000119 33 1 0.000000963 0.000000176 0.000000680 34 1 -0.000000199 -0.000000161 -0.000000074 35 1 -0.000000041 0.000000957 0.000000388 36 1 0.000000038 0.000000268 0.000000165 37 1 0.000000127 -0.000000438 -0.000000120 38 1 0.000000035 -0.000001170 -0.000000497 39 1 -0.000000620 -0.000001349 -0.000000941 40 1 -0.000000528 -0.000000621 -0.000000574 41 1 -0.000000345 0.000000061 -0.000000184 42 1 -0.000000154 0.000001040 0.000000367 43 1 0.000000191 0.000001392 0.000000730 44 1 0.000000645 0.000000461 0.000000563 45 1 0.000000528 0.000000072 0.000000364 46 1 -0.000000810 0.000000548 -0.000000242 47 1 -0.000000802 0.000001031 -0.000000014 48 1 -0.000000691 0.000000998 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000033 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= -3.09D-11 DEPred=-9.39D-12 R= 3.29D+00 Trust test= 3.29D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00399 0.00487 Eigenvalues --- 0.00801 0.00947 0.01215 0.01430 0.01628 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02082 Eigenvalues --- 0.02129 0.02142 0.02165 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02245 0.02254 0.02268 0.02300 0.02399 Eigenvalues --- 0.02486 0.02504 0.03119 0.04637 0.04647 Eigenvalues --- 0.04914 0.05109 0.05447 0.05540 0.05583 Eigenvalues --- 0.05736 0.06023 0.06611 0.06713 0.07136 Eigenvalues --- 0.07423 0.08544 0.08570 0.09881 0.12617 Eigenvalues --- 0.15025 0.15565 0.15818 0.15880 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16110 0.16186 0.16890 0.18488 Eigenvalues --- 0.18948 0.19306 0.20782 0.22009 0.22136 Eigenvalues --- 0.22367 0.22962 0.23057 0.23354 0.23853 Eigenvalues --- 0.23980 0.24558 0.24777 0.24850 0.24970 Eigenvalues --- 0.25067 0.25131 0.25815 0.26137 0.26622 Eigenvalues --- 0.27437 0.29373 0.29426 0.29530 0.31127 Eigenvalues --- 0.32481 0.33466 0.34442 0.34485 0.34522 Eigenvalues --- 0.34591 0.34688 0.34820 0.35316 0.35356 Eigenvalues --- 0.35415 0.35442 0.35475 0.35492 0.35621 Eigenvalues --- 0.35693 0.35966 0.36040 0.36367 0.36921 Eigenvalues --- 0.39743 0.40391 0.40978 0.41815 0.42340 Eigenvalues --- 0.42887 0.44236 0.45364 0.45752 0.46527 Eigenvalues --- 0.46749 0.46823 0.47493 0.47546 0.47915 Eigenvalues --- 0.48033 0.48345 0.49110 0.50845 0.51454 Eigenvalues --- 0.52283 0.53711 0.54118 0.56068 0.59257 Eigenvalues --- 0.63623 0.67597 1.26018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.84802580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89101859D-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 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55477 0.00000 0.00000 0.00001 0.00001 -1.55476 D15 2.58224 0.00000 0.00000 0.00001 0.00001 2.58225 D16 0.54376 0.00000 0.00000 0.00001 0.00001 0.54377 D17 1.55440 0.00000 0.00000 0.00001 0.00001 1.55441 D18 -0.59177 0.00000 0.00000 0.00002 0.00002 -0.59176 D19 -2.63025 0.00000 0.00000 0.00002 0.00002 -2.63024 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92937 0.00000 0.00000 0.00001 0.00001 0.92938 D31 3.04389 0.00000 0.00000 0.00001 0.00001 3.04390 D32 -1.12514 0.00000 0.00000 0.00001 0.00001 -1.12513 D33 3.05776 0.00000 0.00000 0.00001 0.00001 3.05777 D34 -1.11091 0.00000 0.00000 0.00000 0.00000 -1.11090 D35 1.00325 0.00000 0.00000 0.00000 0.00000 1.00325 D36 -1.13861 0.00000 0.00000 0.00001 0.00001 -1.13861 D37 0.97591 -0.00000 0.00000 0.00000 0.00000 0.97591 D38 3.09006 0.00000 0.00000 0.00000 0.00000 3.09007 D39 -1.05801 -0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11581 0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02639 0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08106 -0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D49 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D50 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 D51 -1.05709 0.00000 0.00000 -0.00000 -0.00000 -1.05709 D52 -2.10966 -0.00000 0.00000 -0.00000 -0.00000 -2.10966 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00836 -0.00000 0.00000 0.00000 0.00000 1.00836 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08733 -0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 -0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36270 -0.00000 0.00000 -0.00001 -0.00001 2.36269 D64 -0.80738 -0.00000 0.00000 -0.00000 -0.00000 -0.80738 D65 -1.76928 -0.00000 0.00000 -0.00001 -0.00001 -1.76929 D66 1.34383 -0.00000 0.00000 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0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000021 0.000004 NO Predicted change in Energy=-7.733120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391261 9.345369 -0.041542 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110915 11.214486 5.090746 6 7 0 2.125434 10.941170 5.939218 7 7 0 2.681417 12.650976 4.565655 8 7 0 -0.489313 7.380101 6.492297 9 7 0 3.766263 4.199823 11.972366 10 6 0 3.039728 11.827379 5.584461 11 6 0 1.459919 12.231521 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681877 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110557 6.362959 10.063669 22 6 0 0.820045 5.787112 10.912868 23 6 0 2.016337 5.273737 10.389948 24 6 0 2.265914 5.345695 9.012307 25 6 0 1.325495 5.920949 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709541 0.659564 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884351 6.085019 33 1 0 0.802057 12.631999 3.522971 34 1 0 0.898581 7.980669 5.330049 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733837 7.070017 8.960850 37 1 0 -1.020641 6.776376 10.485666 38 1 0 0.630873 5.739864 11.979839 39 1 0 3.190869 4.948660 8.607872 40 1 0 1.513993 5.969790 7.105393 41 1 0 1.960973 8.672120 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 -0.941692 11.087878 4.836114 45 1 0 -0.251796 10.115163 6.146515 46 1 0 -0.489970 6.497024 3.635541 47 1 0 -2.265053 6.519392 3.637531 48 1 0 -1.371432 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884314 5.610104 2.852398 0.000000 6 N 5.938579 5.186278 6.195703 3.086686 1.350502 7 N 7.632994 5.326321 5.677807 4.515632 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141586 9.011318 10.179051 10 C 7.218843 5.844805 6.183267 4.074118 2.083198 11 C 6.596139 4.018787 5.280797 3.826977 1.345691 12 C 4.088691 3.015403 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268573 17 C 1.714640 6.346354 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734438 10.829089 6.071574 7.054026 22 C 6.073834 9.959762 11.624501 6.958516 7.964804 23 C 6.764681 10.225740 11.204229 6.763326 8.012105 24 C 6.297185 9.316380 9.898752 5.606887 7.152298 25 C 4.981851 7.997040 8.962368 4.469015 6.128738 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611386 1.354436 4.068841 3.688089 3.682698 32 H 8.006539 6.919783 6.823510 4.796579 3.125392 33 H 6.777093 3.412552 5.102279 4.320594 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851018 37 H 4.423467 8.746233 11.360586 6.574168 7.303801 38 H 6.770123 10.822099 12.673289 7.979543 8.812578 39 H 7.122448 9.755139 9.735646 5.795073 7.480439 40 H 4.926394 7.377044 7.952535 3.622070 5.632771 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444250 44 H 4.150799 2.316420 6.159257 3.361929 2.072212 45 H 3.497256 3.846018 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463553 4.388917 6.572897 3.945769 5.962625 48 H 4.611347 3.467551 4.882062 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445743 0.000000 9 N 9.194398 11.289741 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975610 0.000000 11 C 2.203547 1.322380 5.676528 11.356730 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970499 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172188 10.364937 6.792593 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038451 8.044364 2.306736 7.760533 7.354150 18 C 5.252666 7.378515 1.378669 6.862472 6.560193 19 C 8.261079 10.413475 6.486665 1.163211 9.126809 20 C 5.643304 7.882919 2.462904 5.393125 6.869468 21 C 6.555209 8.806954 3.732658 4.832392 7.736116 22 C 7.280490 9.532285 4.877856 3.510303 8.354863 23 C 7.206989 9.422759 5.089865 2.592215 8.190865 24 C 6.385369 8.562271 4.252121 3.510843 7.373001 25 C 5.552264 7.754817 2.871220 4.833503 6.672304 26 C 4.023632 4.382611 4.427037 11.345406 4.659526 27 C 4.397717 4.502638 5.181924 11.509093 4.787836 28 C 5.483440 5.080327 6.531409 12.822026 5.635264 29 C 6.176051 5.530505 7.208082 13.915278 6.306233 30 C 5.916397 5.428747 6.690540 13.790254 6.208791 31 C 4.909154 4.873853 5.366007 12.571996 5.434677 32 H 2.101058 2.151169 6.370490 9.683294 1.081943 33 H 3.232411 2.149312 6.169843 12.299609 3.147114 34 H 3.262027 5.057130 1.907289 8.163258 4.409809 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908588 8.932515 3.350790 7.717418 8.207713 37 H 6.921956 9.124840 4.073548 5.635898 8.125334 38 H 8.110265 10.341099 5.835950 3.493201 9.152120 39 H 6.645829 8.713480 4.891963 3.494518 7.515360 40 H 5.142805 7.242334 2.525490 5.647382 6.241190 41 H 4.189123 4.576788 4.923737 10.699356 4.595931 42 H 7.123944 6.257381 8.281096 14.916249 7.131926 43 H 6.713326 6.094525 7.452685 14.704771 6.976022 44 H 3.262763 3.955167 4.085976 10.978900 4.118081 45 H 2.525169 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985266 2.990131 9.638221 6.683543 47 H 6.642760 7.932547 3.470413 10.546404 7.752804 48 H 6.086719 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394252 8.972031 8.928026 8.919939 9.263367 20 C 7.400220 5.369014 5.282798 4.933538 5.478284 21 C 8.386821 6.411885 6.528325 6.146299 6.769060 22 C 9.268958 7.492003 7.594913 7.344598 7.885189 23 C 9.275360 7.683395 7.629003 7.543365 7.934263 24 C 8.393082 6.839694 6.597905 6.599037 6.872931 25 C 7.414598 5.641201 5.342693 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414079 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747480 5.877015 4.951739 5.671665 37 H 8.625674 6.564922 6.820674 6.312888 7.046778 38 H 10.104051 8.352757 8.556464 8.275311 8.863566 39 H 8.645976 7.296863 6.939039 7.074732 7.214810 40 H 6.869208 5.155157 4.627064 4.613645 4.791237 41 H 4.047185 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081058 4.701134 5.099706 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777432 7.956297 7.073812 8.928130 7.173431 33 H 5.731556 7.623389 7.225589 11.307033 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379923 5.139724 5.008931 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395359 9.435846 5.582044 48 H 3.436361 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077370 9.031163 7.922453 6.712296 27 C 8.698161 9.605359 9.359124 8.136823 7.052816 28 C 10.081410 10.988580 10.717539 9.473054 8.413676 29 C 10.846758 11.853606 11.708625 10.518445 9.377634 30 C 10.332327 11.439331 11.457362 10.361736 9.131690 31 C 8.978973 10.109979 10.189821 9.146874 7.884993 32 H 7.949170 8.401126 8.133668 7.370242 6.859709 33 H 9.105738 10.072903 10.137745 9.239367 8.180784 34 H 5.103187 5.998811 5.846318 4.729874 3.535694 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388811 6.406130 42 H 11.923824 12.919568 12.745512 11.534625 10.415809 43 H 11.065124 12.224325 12.325103 11.275028 10.012266 44 H 7.095279 8.254015 8.567336 7.791148 6.554779 45 H 5.426148 6.526790 6.825727 6.107327 4.917487 46 H 6.440711 7.428297 7.307531 6.150615 4.920043 47 H 6.779497 7.936283 8.091791 7.127092 5.814737 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627689 5.616318 6.436180 7.197875 7.207475 33 H 3.174480 3.708103 4.121984 4.109857 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340716 9.143884 10.514507 11.166431 10.527510 38 H 10.055692 10.629347 12.014935 12.850696 12.390311 39 H 8.144610 8.173951 9.455464 10.593033 10.578324 40 H 5.893411 6.117274 7.455131 8.467770 8.313752 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324186 3.653421 4.731945 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192200 3.926338 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040863 4.990963 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761015 8.544514 5.215982 5.207847 37 H 9.150430 8.404527 9.278452 5.631530 6.818156 38 H 11.044725 9.156198 10.910979 7.022293 8.942661 39 H 9.441125 7.424205 9.518211 5.019142 8.084074 40 H 7.126795 6.495355 7.597738 2.752129 5.630497 41 H 3.369654 5.280609 4.270431 3.172605 4.523829 42 H 3.390749 7.979074 4.876939 6.933497 6.066671 43 H 2.136507 7.995571 4.120278 6.556898 4.579148 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022954 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062229 7.887434 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804080 10.085921 7.324332 5.425827 42 H 11.096135 12.249480 13.922041 11.567599 9.485602 43 H 9.734721 11.177351 13.144218 11.543627 9.235729 44 H 6.030625 7.107230 9.061293 8.306276 6.113497 45 H 4.832589 5.528730 7.345068 6.678546 4.606688 46 H 5.807080 6.876326 8.453218 6.377310 4.041499 47 H 5.372213 6.965024 8.864996 7.545765 5.158422 48 H 6.703000 8.111939 9.924034 8.087214 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390570 6.054328 4.766694 4.410515 47 H 4.896105 6.869988 5.981361 4.904992 4.824705 48 H 3.557333 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669363436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3485. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2634 2518. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000028 0.000000702 0.000000367 2 9 0.000000341 0.000001099 0.000000666 3 9 -0.000000429 0.000000326 -0.000000127 4 8 -0.000000123 -0.000000072 -0.000000102 5 7 0.000000674 -0.000000274 0.000000468 6 7 0.000000651 -0.000000486 0.000000105 7 7 0.000001249 -0.000000494 0.000000442 8 7 -0.000000170 0.000000058 -0.000000120 9 7 -0.000000464 -0.000002029 -0.000001197 10 6 0.000000934 -0.000000756 0.000000183 11 6 0.000000857 -0.000000215 0.000000507 12 6 0.000000555 0.000000238 0.000000363 13 6 -0.000000009 0.000000326 0.000000174 14 6 -0.000000187 0.000000634 0.000000152 15 6 -0.000000662 0.000000849 -0.000000020 16 6 -0.000000142 0.000000453 0.000000165 17 6 -0.000000061 0.000000279 0.000000116 18 6 -0.000000138 -0.000000015 -0.000000141 19 6 -0.000000165 -0.000001829 -0.000000791 20 6 -0.000000186 -0.000000486 -0.000000354 21 6 -0.000000057 -0.000000647 -0.000000312 22 6 -0.000000236 -0.000001006 -0.000000471 23 6 -0.000000340 -0.000001279 -0.000000810 24 6 -0.000000422 -0.000001120 -0.000000876 25 6 -0.000000447 -0.000000686 -0.000000584 26 6 -0.000000033 0.000000526 0.000000211 27 6 -0.000000220 0.000000329 0.000000040 28 6 -0.000000294 0.000000558 0.000000051 29 6 -0.000000106 0.000000895 0.000000332 30 6 0.000000072 0.000001088 0.000000571 31 6 0.000000102 0.000000919 0.000000447 32 1 0.000001008 -0.000001137 0.000000097 33 1 0.000000895 0.000000225 0.000000580 34 1 -0.000000162 -0.000000140 -0.000000160 35 1 -0.000000028 0.000000944 0.000000395 36 1 0.000000006 0.000000285 0.000000117 37 1 0.000000137 -0.000000494 -0.000000119 38 1 0.000000023 -0.000001199 -0.000000482 39 1 -0.000000585 -0.000001325 -0.000000948 40 1 -0.000000495 -0.000000598 -0.000000556 41 1 -0.000000334 0.000000042 -0.000000168 42 1 -0.000000157 0.000001043 0.000000366 43 1 0.000000205 0.000001391 0.000000725 44 1 0.000000647 0.000000470 0.000000612 45 1 0.000000532 0.000000048 0.000000312 46 1 -0.000000790 0.000000537 -0.000000231 47 1 -0.000000787 0.000001038 -0.000000015 48 1 -0.000000688 0.000000987 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000040 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= 2.91D-11 DEPred=-7.73D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00517 Eigenvalues --- 0.00795 0.00942 0.01196 0.01436 0.01627 Eigenvalues --- 0.01797 0.01922 0.02043 0.02068 0.02082 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02245 0.02253 0.02268 0.02300 0.02397 Eigenvalues --- 0.02486 0.02504 0.03114 0.04637 0.04645 Eigenvalues --- 0.04886 0.05108 0.05455 0.05540 0.05581 Eigenvalues --- 0.05765 0.06006 0.06591 0.06712 0.07142 Eigenvalues --- 0.07425 0.08540 0.08574 0.09869 0.12621 Eigenvalues --- 0.15031 0.15554 0.15813 0.15882 0.15955 Eigenvalues --- 0.15994 0.15999 0.16001 0.16003 0.16015 Eigenvalues --- 0.16018 0.16109 0.16190 0.16898 0.18436 Eigenvalues --- 0.18923 0.19311 0.20753 0.22001 0.22080 Eigenvalues --- 0.22326 0.22961 0.23029 0.23365 0.23859 Eigenvalues --- 0.23980 0.24549 0.24774 0.24848 0.24971 Eigenvalues --- 0.25066 0.25133 0.25818 0.26138 0.26621 Eigenvalues --- 0.27434 0.29388 0.29429 0.29532 0.31134 Eigenvalues --- 0.32472 0.33472 0.34430 0.34477 0.34519 Eigenvalues --- 0.34578 0.34688 0.34819 0.35314 0.35351 Eigenvalues --- 0.35415 0.35442 0.35475 0.35491 0.35616 Eigenvalues --- 0.35691 0.35967 0.36050 0.36364 0.36928 Eigenvalues --- 0.39737 0.40381 0.41032 0.41831 0.42334 Eigenvalues --- 0.42872 0.44209 0.45364 0.45642 0.46515 Eigenvalues --- 0.46730 0.46821 0.47502 0.47538 0.47910 Eigenvalues --- 0.48026 0.48356 0.49086 0.50841 0.51395 Eigenvalues --- 0.52243 0.53700 0.54111 0.56079 0.59245 Eigenvalues --- 0.63661 0.67572 1.26023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.36508424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90220519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11218 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000029 0.000004 NO Predicted change in Energy=-1.526298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699206 2 9 0 -1.993400 10.817139 2.790043 3 9 0 2.391247 9.345353 -0.041549 4 8 0 1.083783 8.428272 4.480475 5 7 0 1.110924 11.214482 5.090746 6 7 0 2.125429 10.941169 5.939236 7 7 0 2.681450 12.650945 4.565650 8 7 0 -0.489314 7.380111 6.492301 9 7 0 3.766272 4.199839 11.972366 10 6 0 3.039738 11.827361 5.584475 11 6 0 1.459950 12.231498 4.281585 12 6 0 -0.109708 10.439039 5.114132 13 6 0 -0.053206 9.196324 4.182530 14 6 0 -1.352521 8.344490 4.379652 15 6 0 -1.369709 7.119360 3.455904 16 6 0 -1.475291 7.895663 5.810220 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030416 7.772159 19 6 0 2.981168 4.681890 11.262227 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110578 6.362915 10.063664 22 6 0 0.820026 5.787072 10.912863 23 6 0 2.016342 5.273746 10.389948 24 6 0 2.265940 5.345750 9.012313 25 6 0 1.325518 5.921000 8.171961 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284857 1.974574 28 6 0 1.302949 9.709531 0.659559 29 6 0 0.339071 10.493219 0.044141 30 6 0 -0.779468 10.860588 0.785689 31 6 0 -0.891989 10.436123 2.099958 32 1 0 3.997227 11.884332 6.085045 33 1 0 0.802104 12.631970 3.522941 34 1 0 0.898577 7.980674 5.330049 35 1 0 -2.210886 8.979399 4.143960 36 1 0 -2.733842 7.070007 8.960848 37 1 0 -1.020681 6.776291 10.485659 38 1 0 0.630837 5.739787 11.979829 39 1 0 3.190913 4.948753 8.607883 40 1 0 1.514033 5.969875 7.105405 41 1 0 1.960963 8.672111 2.421670 42 1 0 0.462178 10.806219 -0.986534 43 1 0 -1.566012 11.471825 0.357066 44 1 0 -0.941684 11.087891 4.836108 45 1 0 -0.251799 10.115173 6.146512 46 1 0 -0.489983 6.497030 3.635542 47 1 0 -2.265065 6.519402 3.637537 48 1 0 -1.371447 7.427342 2.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246564 4.795749 0.000000 5 N 5.446988 3.884320 5.610109 2.852391 0.000000 6 N 5.938579 5.186285 6.195730 3.086691 1.350502 7 N 7.633006 5.326335 5.677802 4.515613 2.192191 8 N 2.556053 5.270878 7.406146 2.760565 4.384920 9 N 9.349232 12.699510 13.141582 9.011317 10.179037 10 C 7.218846 5.844817 6.183288 4.074112 2.083198 11 C 6.596157 4.018798 5.280780 3.826956 1.345691 12 C 4.088704 3.015401 5.833692 2.422627 1.446306 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597500 2.963548 5.059276 16 C 1.737233 4.233784 7.162046 2.932703 4.268572 17 C 1.714640 6.346361 9.526144 4.977155 5.927505 18 C 2.543228 6.358950 8.775519 4.072238 5.347597 19 C 8.188874 11.582984 12.242191 7.976691 9.179311 20 C 3.982869 7.642694 9.472002 4.748936 6.060294 21 C 4.699278 8.734455 10.829100 6.071589 7.054055 22 C 6.073834 9.959776 11.624510 6.958528 7.964825 23 C 6.764683 10.225742 11.204225 6.763325 8.012095 24 C 6.297187 9.316369 9.898735 5.606870 7.152256 25 C 4.981854 7.997027 8.962351 4.468995 6.128694 26 C 5.267953 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666056 28 C 7.595394 4.078195 1.344831 4.035971 4.683713 29 C 7.844043 3.617364 2.352949 4.949714 5.155987 30 C 6.931761 2.343705 3.610221 4.799928 4.715118 31 C 5.611391 1.354436 4.068841 3.688089 3.682704 32 H 8.006537 6.919794 6.823543 4.796577 3.125392 33 H 6.777118 3.412564 5.102237 4.320566 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257278 10.605984 6.040934 6.851028 37 H 4.423465 8.746264 11.360609 6.574195 7.303859 38 H 6.770121 10.822121 12.673306 7.979563 8.812618 39 H 7.122451 9.755117 9.735616 5.795044 7.480372 40 H 4.926398 7.377018 7.952503 3.622028 5.632694 41 H 6.561016 4.513738 2.589565 2.251129 3.782880 42 H 8.877505 4.504722 2.597775 5.994099 6.125430 43 H 7.374142 2.555514 4.510065 5.769501 5.444258 44 H 4.150822 2.316418 6.159254 3.361929 2.072213 45 H 3.497266 3.846013 6.772770 2.721230 2.044538 46 H 4.208524 4.651718 5.471328 2.630655 5.189882 47 H 3.463541 4.388917 6.572893 3.945771 5.962624 48 H 4.611340 3.467548 4.882059 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445729 0.000000 9 N 9.194376 11.289707 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975576 0.000000 11 C 2.203547 1.322380 5.676518 11.356707 2.087242 12 C 2.434906 3.603320 3.376462 10.049190 3.473855 13 C 3.298022 4.422615 2.970499 10.011735 4.295825 14 C 4.612069 5.903649 2.477588 10.051343 5.733579 15 C 5.743618 6.945636 3.172191 10.364943 6.792593 16 C 4.717725 6.437402 1.305059 8.894108 5.991218 17 C 6.038448 8.044371 2.306736 7.760535 7.354148 18 C 5.252657 7.378510 1.378669 6.862473 6.560182 19 C 8.261058 10.413443 6.486666 1.163211 9.126777 20 C 5.643292 7.882906 2.462904 5.393126 6.869451 21 C 6.555230 8.806980 3.732662 4.832392 7.736136 22 C 7.280505 9.532301 4.877859 3.510303 8.354875 23 C 7.206970 9.422732 5.089866 2.592215 8.190836 24 C 6.385316 8.562204 4.252118 3.510844 7.372932 25 C 5.552208 7.754753 2.871215 4.833503 6.672237 26 C 4.023647 4.382611 4.427036 11.345404 4.659537 27 C 4.397739 4.502633 5.181923 11.509091 4.787851 28 C 5.483465 5.080327 6.531407 12.822023 5.635285 29 C 6.176074 5.530513 7.208081 13.915276 6.306255 30 C 5.916414 5.428760 6.690540 13.790253 6.208811 31 C 4.909168 4.873862 5.366007 12.571996 5.434692 32 H 2.101058 2.151169 6.370472 9.683250 1.081943 33 H 3.232411 2.149312 6.169837 12.299590 3.147114 34 H 3.262024 5.057111 1.907288 8.163257 4.409797 35 H 5.086765 6.131314 3.322083 10.947810 6.144511 36 H 6.908585 8.932526 3.350790 7.717422 8.207713 37 H 6.922006 9.124901 4.073556 5.635897 8.125387 38 H 8.110299 10.341139 5.835955 3.493201 9.152154 39 H 6.645749 8.713378 4.891958 3.494519 7.515258 40 H 5.142715 7.242231 2.525482 5.647382 6.241086 41 H 4.189145 4.576775 4.923734 10.699353 4.595943 42 H 7.123967 6.257390 8.281095 14.916246 7.131950 43 H 6.713342 6.094542 7.452685 14.704770 6.976042 44 H 3.262760 3.955172 4.085982 10.978903 4.118081 45 H 2.525162 4.187268 2.767047 9.223701 3.752558 46 H 5.647810 6.985253 2.990135 9.638228 6.683540 47 H 6.642761 7.932542 3.470416 10.546411 7.752802 48 H 6.086727 6.954825 4.179229 11.326938 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798796 2.543851 1.566109 0.000000 15 C 5.901075 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214538 4.789574 4.817727 3.915581 4.672536 18 C 6.681034 4.387802 4.270131 3.670766 4.346687 19 C 10.394232 8.972032 8.928026 8.919941 9.263372 20 C 7.400215 5.369019 5.282799 4.933538 5.478286 21 C 8.386851 6.411916 6.528342 6.146305 6.769056 22 C 9.268980 7.492028 7.594927 7.344603 7.885186 23 C 9.275343 7.683396 7.629003 7.543366 7.934267 24 C 8.393029 6.839672 6.597891 6.599034 6.872941 25 C 7.414546 5.641177 5.342677 5.237061 5.562509 26 C 3.319217 2.518462 1.525002 2.538021 2.997933 27 C 3.752171 3.588007 2.534612 3.622774 3.664308 28 C 4.416337 4.729799 3.809706 4.770110 4.655280 29 C 4.715286 5.090103 4.354547 5.125931 5.093425 30 C 4.372148 4.400192 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220245 6.637669 7.643386 33 H 1.081055 2.858712 3.601426 4.874304 5.925380 34 H 4.414060 2.665861 1.923668 2.470437 3.065845 35 H 4.906131 2.736189 2.168900 1.093366 2.154239 36 H 8.131691 5.747494 5.877020 4.951738 5.671658 37 H 8.625738 6.564975 6.820704 6.312898 7.046770 38 H 10.104094 8.352795 8.556485 8.275318 8.863561 39 H 8.645893 7.296823 6.939014 7.074727 7.214824 40 H 6.869120 5.155107 4.627030 4.613638 4.791256 41 H 4.047163 3.828715 2.726224 3.862668 3.817597 42 H 5.547977 6.138404 5.438438 6.176504 6.056731 43 H 5.013522 5.081058 4.701134 5.099706 5.346521 44 H 2.717201 1.091096 2.189654 2.811296 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091284 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515004 2.171271 1.092979 48 H 5.882934 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774380 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452422 2.425325 25 C 4.161928 3.764119 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519608 7.365542 28 C 6.126829 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992566 8.553403 12.907272 9.546597 30 C 5.875445 8.224445 7.967943 12.730928 9.097448 31 C 4.534337 6.862813 6.616153 11.491723 7.770023 32 H 6.777423 7.956289 7.073796 8.928088 7.173407 33 H 5.731559 7.623411 7.225596 11.307017 8.092836 34 H 2.423435 4.173219 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802843 5.702965 36 H 3.491721 1.080603 2.216027 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627274 9.876286 44 H 3.379933 5.139745 5.008945 9.885374 6.130804 45 H 2.556608 3.927226 3.540236 8.132845 4.485815 46 H 2.766990 4.796154 4.187602 8.573794 5.083956 47 H 2.690425 4.482094 4.395356 9.435852 5.582044 48 H 3.436361 5.706848 5.403198 10.241527 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077383 9.031162 7.922438 6.712280 27 C 8.698174 9.605370 9.359123 8.136807 7.052799 28 C 10.081423 10.988591 10.717537 9.473037 8.413660 29 C 10.846771 11.853618 11.708624 10.518430 9.377619 30 C 10.332342 11.439343 11.457362 10.361722 9.131676 31 C 8.978989 10.109993 10.189821 9.146861 7.884979 32 H 7.949184 8.401131 8.133630 7.370163 6.859634 33 H 9.105773 10.072929 10.137732 9.239319 8.180738 34 H 5.103200 5.998822 5.846318 4.729860 3.535676 35 H 6.804423 8.074368 8.403195 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662875 7.388793 6.406111 42 H 11.923837 12.919580 12.745511 11.534610 10.415794 43 H 11.065140 12.224338 12.325104 11.275015 10.012253 44 H 7.095314 8.254045 8.567342 7.791131 6.554761 45 H 5.426183 6.526819 6.825733 6.107309 4.917465 46 H 6.440706 7.428295 7.307537 6.150628 4.920057 47 H 6.779485 7.936274 8.091796 7.127109 5.814755 48 H 7.831959 8.934996 8.935015 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616341 6.436209 7.197905 7.207499 33 H 3.174458 3.708067 4.121947 4.109831 3.623770 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044013 5.002118 5.059886 4.106801 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340744 9.143910 10.514532 11.166457 10.527538 38 H 10.055712 10.629366 12.014954 12.850716 12.390332 39 H 8.144584 8.173923 9.455436 10.593006 10.578299 40 H 5.893378 6.117240 7.455099 8.467740 8.313724 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995690 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324183 3.653416 4.731939 5.436453 5.219779 47 H 4.007326 4.726411 5.637021 5.956949 5.402400 48 H 2.666400 3.192198 3.926334 4.232134 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471681 0.000000 33 H 3.117141 4.163190 0.000000 34 H 4.434957 5.040853 4.990942 0.000000 35 H 2.835397 7.123700 4.775462 3.474625 0.000000 36 H 7.860977 8.761008 8.544541 5.215984 5.207847 37 H 9.150459 8.404575 9.278521 5.631554 6.818167 38 H 11.044746 9.156227 10.911025 7.022310 8.942668 39 H 9.441101 7.424089 9.518133 5.019117 8.084067 40 H 7.126767 6.495243 7.597657 2.752087 5.630489 41 H 3.369654 5.280629 4.270390 3.172604 4.523829 42 H 3.390749 7.979106 4.876914 6.933497 6.066673 43 H 2.136507 7.995595 4.120276 6.556897 4.579151 44 H 2.813145 5.156259 2.673833 3.644906 2.556497 45 H 4.109434 4.603034 3.785248 2.558527 3.022948 46 H 4.246891 7.426853 6.270539 2.645875 3.063030 47 H 4.426081 8.601690 6.839893 3.874086 2.512167 48 H 3.062226 7.887441 5.749493 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804104 10.085939 7.324302 5.425790 42 H 11.096136 12.249506 13.922060 11.567573 9.485573 43 H 9.734726 11.177380 13.144240 11.543604 9.235703 44 H 6.030647 7.107289 9.061335 8.306242 6.113456 45 H 4.832604 5.528788 7.345110 6.678510 4.606640 46 H 5.807073 6.876317 8.453212 6.377329 4.041524 47 H 5.372202 6.965002 8.864981 7.545792 5.158456 48 H 6.702993 8.111934 9.924031 8.087226 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566529 7.201921 6.089774 1.771802 0.000000 46 H 3.494510 6.390564 6.054324 4.766697 4.410517 47 H 4.896101 6.869985 5.981359 4.904997 4.824703 48 H 3.557332 5.128205 4.538722 4.413891 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670919583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000026 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000716 0.000000323 2 9 0.000000298 0.000001098 0.000000664 3 9 -0.000000457 0.000000355 -0.000000133 4 8 -0.000000120 -0.000000038 -0.000000292 5 7 0.000000679 -0.000000012 0.000000199 6 7 0.000000940 -0.000000679 0.000000348 7 7 0.000000851 -0.000000555 0.000000285 8 7 -0.000000306 0.000000100 -0.000000119 9 7 -0.000000437 -0.000002049 -0.000001173 10 6 0.000000896 -0.000000859 0.000000254 11 6 0.000000972 -0.000000000 0.000000533 12 6 0.000000489 0.000000016 0.000000338 13 6 0.000000112 0.000000473 0.000000140 14 6 -0.000000204 0.000000574 0.000000216 15 6 -0.000000620 0.000000803 0.000000001 16 6 -0.000000025 0.000000448 0.000000047 17 6 -0.000000013 0.000000339 0.000000027 18 6 -0.000000120 -0.000000147 0.000000074 19 6 -0.000000373 -0.000001708 -0.000000984 20 6 -0.000000183 -0.000000464 -0.000000282 21 6 -0.000000027 -0.000000632 -0.000000415 22 6 0.000000047 -0.000001087 -0.000000576 23 6 -0.000000393 -0.000001265 -0.000000725 24 6 -0.000000520 -0.000001136 -0.000000756 25 6 -0.000000380 -0.000000762 -0.000000494 26 6 0.000000016 0.000000512 0.000000243 27 6 -0.000000181 0.000000342 -0.000000021 28 6 -0.000000299 0.000000507 0.000000163 29 6 -0.000000086 0.000000916 0.000000302 30 6 0.000000102 0.000001095 0.000000485 31 6 0.000000076 0.000000940 0.000000497 32 1 0.000001031 -0.000001131 0.000000101 33 1 0.000000942 0.000000174 0.000000678 34 1 -0.000000220 -0.000000184 0.000000004 35 1 -0.000000042 0.000000972 0.000000385 36 1 0.000000064 0.000000262 0.000000164 37 1 0.000000128 -0.000000423 -0.000000116 38 1 0.000000040 -0.000001161 -0.000000505 39 1 -0.000000633 -0.000001354 -0.000000936 40 1 -0.000000536 -0.000000628 -0.000000595 41 1 -0.000000346 0.000000064 -0.000000183 42 1 -0.000000155 0.000001036 0.000000376 43 1 0.000000185 0.000001392 0.000000734 44 1 0.000000644 0.000000475 0.000000539 45 1 0.000000527 0.000000081 0.000000404 46 1 -0.000000809 0.000000551 -0.000000244 47 1 -0.000000806 0.000001029 -0.000000015 48 1 -0.000000691 0.000001005 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000047 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= -5.09D-11 DEPred=-1.53D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00487 Eigenvalues --- 0.00802 0.00947 0.01216 0.01430 0.01629 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02082 Eigenvalues --- 0.02129 0.02142 0.02165 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02246 0.02254 0.02268 0.02300 0.02399 Eigenvalues --- 0.02486 0.02504 0.03119 0.04638 0.04649 Eigenvalues --- 0.04916 0.05110 0.05448 0.05540 0.05583 Eigenvalues --- 0.05732 0.06024 0.06614 0.06711 0.07141 Eigenvalues --- 0.07424 0.08546 0.08568 0.09883 0.12619 Eigenvalues --- 0.15033 0.15566 0.15825 0.15881 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16108 0.16188 0.16892 0.18486 Eigenvalues --- 0.18948 0.19304 0.20810 0.22009 0.22141 Eigenvalues --- 0.22362 0.22961 0.23057 0.23355 0.23855 Eigenvalues --- 0.23978 0.24554 0.24781 0.24851 0.24970 Eigenvalues --- 0.25068 0.25131 0.25815 0.26143 0.26616 Eigenvalues --- 0.27442 0.29379 0.29427 0.29531 0.31128 Eigenvalues --- 0.32493 0.33461 0.34442 0.34485 0.34522 Eigenvalues --- 0.34589 0.34689 0.34821 0.35317 0.35356 Eigenvalues --- 0.35415 0.35443 0.35475 0.35492 0.35623 Eigenvalues --- 0.35693 0.35966 0.36045 0.36373 0.36931 Eigenvalues --- 0.39744 0.40392 0.41013 0.41834 0.42341 Eigenvalues --- 0.42889 0.44244 0.45363 0.45766 0.46520 Eigenvalues --- 0.46745 0.46823 0.47486 0.47541 0.47915 Eigenvalues --- 0.48033 0.48347 0.49116 0.50855 0.51461 Eigenvalues --- 0.52298 0.53713 0.54118 0.56064 0.59251 Eigenvalues --- 0.63634 0.67607 1.26055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.04486469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88885961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -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 0.000031 0.000004 NO Predicted change in Energy=-1.720121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993399 10.817131 2.790043 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125434 10.941170 5.939217 7 7 0 2.681415 12.650978 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199821 11.972367 10 6 0 3.039728 11.827380 5.584459 11 6 0 1.459917 12.231523 4.281599 12 6 0 -0.109710 10.439031 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772157 19 6 0 2.981160 4.681876 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110556 6.362961 10.063670 22 6 0 0.820046 5.787115 10.912869 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265913 5.345692 9.012307 25 6 0 1.325494 5.920946 8.171955 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779462 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884353 6.085017 33 1 0 0.802055 12.632000 3.522972 34 1 0 0.898582 7.980669 5.330048 35 1 0 -2.210881 8.979388 4.143953 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020638 6.776381 10.485667 38 1 0 0.630875 5.739868 11.979840 39 1 0 3.190866 4.948654 8.607872 40 1 0 1.513991 5.969785 7.105393 41 1 0 1.960974 8.672120 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 -0.941692 11.087877 4.836115 45 1 0 -0.251795 10.115162 6.146515 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371431 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884313 5.610104 2.852398 0.000000 6 N 5.938580 5.186278 6.195701 3.086685 1.350502 7 N 7.632994 5.326320 5.677807 4.515633 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141586 9.011319 10.179052 10 C 7.218843 5.844805 6.183265 4.074118 2.083198 11 C 6.596139 4.018786 5.280798 3.826979 1.345691 12 C 4.088691 3.015403 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808668 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932704 4.268573 17 C 1.714640 6.346353 9.526146 4.977153 5.927496 18 C 2.543228 6.358945 8.775521 4.072237 5.347597 19 C 8.188872 11.582983 12.242195 7.976693 9.179324 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734436 10.829088 6.071574 7.054024 22 C 6.073834 9.959761 11.624500 6.958515 7.964803 23 C 6.764681 10.225740 11.204229 6.763327 8.012106 24 C 6.297185 9.316381 9.898753 5.606888 7.152301 25 C 4.981851 7.997040 8.962369 4.469016 6.128741 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006540 6.919782 6.823508 4.796580 3.125392 33 H 6.777091 3.412550 5.102282 4.320596 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040932 6.851018 37 H 4.423467 8.746231 11.360585 6.574166 7.303798 38 H 6.770123 10.822097 12.673288 7.979542 8.812576 39 H 7.122448 9.755141 9.735648 5.795075 7.480443 40 H 4.926393 7.377045 7.952538 3.622072 5.632776 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150798 2.316420 6.159257 3.361929 2.072212 45 H 3.497256 3.846018 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945769 5.962625 48 H 4.611347 3.467551 4.882062 3.365590 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194400 11.289744 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975613 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376460 10.049191 3.473856 13 C 3.298015 4.422621 2.970499 10.011736 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172187 10.364937 6.792593 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038453 8.044364 2.306736 7.760533 7.354150 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261081 10.413477 6.486665 1.163211 9.126812 20 C 5.643306 7.882920 2.462904 5.393125 6.869470 21 C 6.555208 8.806953 3.732657 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354863 23 C 7.206991 9.422761 5.089865 2.592215 8.190867 24 C 6.385373 8.562276 4.252121 3.510843 7.373006 25 C 5.552267 7.754821 2.871220 4.833503 6.672308 26 C 4.023631 4.382611 4.427037 11.345406 4.659525 27 C 4.397716 4.502639 5.181925 11.509094 4.787835 28 C 5.483439 5.080327 6.531409 12.822027 5.635263 29 C 6.176050 5.530504 7.208082 13.915279 6.306231 30 C 5.916396 5.428747 6.690540 13.790254 6.208790 31 C 4.909153 4.873852 5.366007 12.571997 5.434676 32 H 2.101058 2.151169 6.370492 9.683298 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057132 1.907290 8.163258 4.409810 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908589 8.932515 3.350790 7.717417 8.207714 37 H 6.921954 9.124836 4.073547 5.635898 8.125331 38 H 8.110264 10.341098 5.835950 3.493201 9.152118 39 H 6.645834 8.713487 4.891963 3.494518 7.515367 40 H 5.142810 7.242340 2.525490 5.647383 6.241197 41 H 4.189121 4.576789 4.923737 10.699357 4.595931 42 H 7.123942 6.257380 8.281096 14.916249 7.131924 43 H 6.713325 6.094524 7.452685 14.704771 6.976020 44 H 3.262763 3.955167 4.085975 10.978899 4.118081 45 H 2.525170 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985267 2.990131 9.638220 6.683543 47 H 6.642760 7.932547 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179226 11.326932 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972031 8.928026 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478284 21 C 8.386819 6.411883 6.528324 6.146299 6.769060 22 C 9.268957 7.492001 7.594913 7.344598 7.885189 23 C 9.275361 7.683394 7.629003 7.543365 7.934263 24 C 8.393086 6.839695 6.597906 6.599037 6.872930 25 C 7.414601 5.641203 5.342694 5.237065 5.562499 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752188 3.588007 2.534612 3.622775 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372144 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601442 4.874308 5.925395 34 H 4.414080 2.665862 1.923668 2.470437 3.065842 35 H 4.906127 2.736190 2.168901 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671665 37 H 8.625670 6.564918 6.820672 6.312888 7.046779 38 H 10.104049 8.352754 8.556463 8.275311 8.863566 39 H 8.645982 7.296865 6.939041 7.074733 7.214809 40 H 6.869214 5.155160 4.627067 4.613646 4.791237 41 H 4.047187 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081058 4.701134 5.099705 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091300 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502844 3.717700 1.403231 22 C 5.979261 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519611 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875443 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777433 7.956298 7.073814 8.928133 7.173433 33 H 5.731555 7.623388 7.225589 11.307035 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829009 2.741444 2.729871 4.583054 2.163397 38 H 6.866411 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139723 5.008930 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395359 9.435846 5.582045 48 H 3.436361 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077370 9.031163 7.922454 6.712297 27 C 8.698160 9.605358 9.359125 8.136825 7.052818 28 C 10.081410 10.988580 10.717539 9.473055 8.413678 29 C 10.846757 11.853606 11.708625 10.518447 9.377635 30 C 10.332326 11.439330 11.457362 10.361737 9.131691 31 C 8.978972 10.109978 10.189821 9.146875 7.884994 32 H 7.949169 8.401126 8.133671 7.370248 6.859714 33 H 9.105736 10.072902 10.137746 9.239370 8.180787 34 H 5.103186 5.998811 5.846319 4.729875 3.535695 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394870 2.142708 1.084191 41 H 8.247639 9.040208 8.662879 7.388812 6.406131 42 H 11.923823 12.919568 12.745512 11.534626 10.415811 43 H 11.065123 12.224324 12.325103 11.275029 10.012267 44 H 7.095276 8.254014 8.567335 7.791149 6.554780 45 H 5.426146 6.526788 6.825727 6.107328 4.917489 46 H 6.440711 7.428297 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127091 5.814736 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616317 6.436178 7.197873 7.207473 33 H 3.174481 3.708106 4.121987 4.109859 3.623783 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340714 9.143883 10.514506 11.166429 10.527508 38 H 10.055691 10.629346 12.014934 12.850695 12.390310 39 H 8.144612 8.173953 9.455466 10.593035 10.578326 40 H 5.893413 6.117276 7.455134 8.467772 8.313754 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192200 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040864 4.990965 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761017 8.544513 5.215982 5.207847 37 H 9.150428 8.404525 9.278448 5.631529 6.818156 38 H 11.044724 9.156197 10.910976 7.022292 8.942661 39 H 9.441127 7.424212 9.518216 5.019144 8.084075 40 H 7.126797 6.495362 7.597743 2.752132 5.630498 41 H 3.369654 5.280608 4.270433 3.172605 4.523829 42 H 3.390749 7.979071 4.876941 6.933497 6.066671 43 H 2.136507 7.995570 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644904 2.556493 45 H 4.109436 4.603040 3.785241 2.558525 3.022955 46 H 4.246895 7.426853 6.270561 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062230 7.887433 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804079 10.085921 7.324335 5.425830 42 H 11.096135 12.249479 13.922040 11.567601 9.485604 43 H 9.734721 11.177349 13.144217 11.543629 9.235730 44 H 6.030624 7.107227 9.061290 8.306278 6.113499 45 H 4.832589 5.528726 7.345065 6.678548 4.606691 46 H 5.807080 6.876327 8.453218 6.377309 4.041498 47 H 5.372214 6.965026 8.864998 7.545764 5.158420 48 H 6.703000 8.111939 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566525 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869988 5.981361 4.904992 4.824705 48 H 3.557333 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668939548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000027 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000075 0.000000692 0.000000392 2 9 0.000000349 0.000001094 0.000000664 3 9 -0.000000422 0.000000324 -0.000000129 4 8 -0.000000098 -0.000000080 -0.000000114 5 7 0.000000637 -0.000000283 0.000000465 6 7 0.000000670 -0.000000515 0.000000156 7 7 0.000001265 -0.000000550 0.000000501 8 7 -0.000000108 0.000000054 -0.000000164 9 7 -0.000000419 -0.000002059 -0.000001156 10 6 0.000000938 -0.000000679 0.000000102 11 6 0.000000868 -0.000000178 0.000000483 12 6 0.000000547 0.000000245 0.000000345 13 6 -0.000000031 0.000000310 0.000000176 14 6 -0.000000178 0.000000612 0.000000158 15 6 -0.000000679 0.000000863 -0.000000016 16 6 -0.000000220 0.000000471 0.000000164 17 6 -0.000000094 0.000000300 0.000000085 18 6 -0.000000166 -0.000000025 -0.000000080 19 6 -0.000000342 -0.000001714 -0.000000950 20 6 -0.000000176 -0.000000481 -0.000000384 21 6 -0.000000068 -0.000000650 -0.000000266 22 6 -0.000000166 -0.000001037 -0.000000490 23 6 -0.000000248 -0.000001339 -0.000000737 24 6 -0.000000424 -0.000001132 -0.000000783 25 6 -0.000000416 -0.000000692 -0.000000601 26 6 -0.000000031 0.000000530 0.000000203 27 6 -0.000000211 0.000000323 0.000000040 28 6 -0.000000310 0.000000573 0.000000042 29 6 -0.000000097 0.000000887 0.000000337 30 6 0.000000076 0.000001083 0.000000582 31 6 0.000000086 0.000000929 0.000000437 32 1 0.000001000 -0.000001151 0.000000102 33 1 0.000000886 0.000000230 0.000000582 34 1 -0.000000168 -0.000000139 -0.000000149 35 1 -0.000000020 0.000000947 0.000000397 36 1 0.000000001 0.000000287 0.000000116 37 1 0.000000138 -0.000000487 -0.000000119 38 1 0.000000013 -0.000001181 -0.000000499 39 1 -0.000000610 -0.000001325 -0.000000962 40 1 -0.000000499 -0.000000608 -0.000000562 41 1 -0.000000338 0.000000041 -0.000000162 42 1 -0.000000158 0.000001044 0.000000366 43 1 0.000000203 0.000001390 0.000000725 44 1 0.000000654 0.000000469 0.000000622 45 1 0.000000537 0.000000046 0.000000315 46 1 -0.000000781 0.000000536 -0.000000229 47 1 -0.000000780 0.000001040 -0.000000019 48 1 -0.000000687 0.000000984 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000032 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= 6.46D-11 DEPred=-1.72D-11 R=-3.75D+00 Trust test=-3.75D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00401 0.00507 Eigenvalues --- 0.00797 0.00944 0.01203 0.01435 0.01627 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02082 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02253 0.02268 0.02300 0.02397 Eigenvalues --- 0.02486 0.02504 0.03116 0.04638 0.04646 Eigenvalues --- 0.04895 0.05107 0.05454 0.05540 0.05582 Eigenvalues --- 0.05755 0.06014 0.06599 0.06711 0.07144 Eigenvalues --- 0.07425 0.08540 0.08574 0.09876 0.12618 Eigenvalues --- 0.15019 0.15557 0.15816 0.15883 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16108 0.16191 0.16900 0.18457 Eigenvalues --- 0.18929 0.19312 0.20745 0.22004 0.22096 Eigenvalues --- 0.22340 0.22962 0.23031 0.23363 0.23860 Eigenvalues --- 0.23977 0.24550 0.24777 0.24847 0.24972 Eigenvalues --- 0.25066 0.25133 0.25818 0.26148 0.26611 Eigenvalues --- 0.27435 0.29396 0.29432 0.29533 0.31136 Eigenvalues --- 0.32479 0.33471 0.34433 0.34479 0.34520 Eigenvalues --- 0.34582 0.34688 0.34819 0.35314 0.35351 Eigenvalues --- 0.35415 0.35443 0.35475 0.35492 0.35617 Eigenvalues --- 0.35691 0.35967 0.36057 0.36371 0.36934 Eigenvalues --- 0.39740 0.40376 0.41014 0.41836 0.42337 Eigenvalues --- 0.42873 0.44227 0.45363 0.45679 0.46521 Eigenvalues --- 0.46727 0.46822 0.47499 0.47528 0.47906 Eigenvalues --- 0.48024 0.48365 0.49095 0.50851 0.51405 Eigenvalues --- 0.52255 0.53704 0.54111 0.56080 0.59240 Eigenvalues --- 0.63674 0.67576 1.26035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.96126104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90379860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14157 D30 0.92938 -0.00000 0.00000 -0.00001 -0.00001 0.92937 D31 3.04390 -0.00000 0.00000 -0.00001 -0.00001 3.04389 D32 -1.12513 -0.00000 0.00000 -0.00001 -0.00001 -1.12514 D33 3.05777 -0.00000 0.00000 -0.00001 -0.00001 3.05776 D34 -1.11090 -0.00000 0.00000 -0.00001 -0.00001 -1.11091 D35 1.00325 -0.00000 0.00000 -0.00001 -0.00001 1.00325 D36 -1.13861 -0.00000 0.00000 -0.00001 -0.00001 -1.13861 D37 0.97591 -0.00000 0.00000 -0.00001 -0.00001 0.97591 D38 3.09007 -0.00000 0.00000 -0.00001 -0.00001 3.09006 D39 -1.05801 0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 -0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11581 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 -0.00000 0.00000 -0.00000 -0.00000 1.02639 D45 1.00835 -0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D47 -1.08106 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13966 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 -0.00000 -0.00000 -3.11696 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01524 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13163 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 -0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-8.888910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391252 9.345359 -0.041546 4 8 0 1.083784 8.428270 4.480475 5 7 0 1.110921 11.214482 5.090747 6 7 0 2.125430 10.941168 5.939232 7 7 0 2.681441 12.650952 4.565652 8 7 0 -0.489314 7.380108 6.492300 9 7 0 3.766271 4.199836 11.972366 10 6 0 3.039735 11.827365 5.584472 11 6 0 1.459942 12.231504 4.281589 12 6 0 -0.109708 10.439036 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352520 8.344488 4.379650 15 6 0 -1.369706 7.119357 3.455902 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681888 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362929 10.063666 22 6 0 0.820032 5.787085 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265932 5.345734 9.012311 25 6 0 1.325511 5.920984 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974575 28 6 0 1.302953 9.709535 0.659561 29 6 0 0.339074 10.493221 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997226 11.884336 6.085038 33 1 0 0.802091 12.631978 3.522950 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733841 7.070009 8.960848 37 1 0 -1.020669 6.776317 10.485661 38 1 0 0.630848 5.739811 11.979832 39 1 0 3.190900 4.948726 8.607879 40 1 0 1.514020 5.969849 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462182 10.806223 -0.986532 43 1 0 -1.566011 11.471825 0.357066 44 1 0 -0.941687 11.087887 4.836110 45 1 0 -0.251799 10.115169 6.146513 46 1 0 -0.489980 6.497028 3.635541 47 1 0 -2.265062 6.519399 3.637535 48 1 0 -1.371443 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446985 3.884319 5.610107 2.852393 0.000000 6 N 5.938579 5.186283 6.195722 3.086689 1.350502 7 N 7.633003 5.326332 5.677802 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699509 13.141582 9.011316 10.179039 10 C 7.218845 5.844814 6.183281 4.074113 2.083198 11 C 6.596152 4.018795 5.280784 3.826962 1.345691 12 C 4.088700 3.015402 5.833692 2.422628 1.446306 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582983 12.242191 7.976691 9.179312 20 C 3.982868 7.642692 9.472002 4.748936 6.060294 21 C 4.699278 8.734449 10.829096 6.071585 7.054045 22 C 6.073834 9.959771 11.624507 6.958524 7.964817 23 C 6.764682 10.225741 11.204226 6.763325 8.012097 24 C 6.297186 9.316372 9.898739 5.606874 7.152267 25 C 4.981853 7.997031 8.962355 4.469001 6.128706 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595394 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715116 31 C 5.611390 1.354436 4.068841 3.688089 3.682703 32 H 8.006537 6.919791 6.823533 4.796578 3.125392 33 H 6.777111 3.412561 5.102248 4.320574 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746254 11.360602 6.574186 7.303840 38 H 6.770122 10.822114 12.673300 7.979556 8.812604 39 H 7.122450 9.755124 9.735624 5.795053 7.480391 40 H 4.926397 7.377026 7.952512 3.622040 5.632717 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994099 6.125427 43 H 7.374141 2.555514 4.510065 5.769501 5.444256 44 H 4.150816 2.316419 6.159254 3.361929 2.072212 45 H 3.497263 3.846014 6.772769 2.721229 2.044538 46 H 4.208526 4.651718 5.471330 2.630654 5.189883 47 H 3.463545 4.388917 6.572895 3.945771 5.962625 48 H 4.611342 3.467548 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194380 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356711 2.087242 12 C 2.434906 3.603320 3.376461 10.049189 3.473855 13 C 3.298020 4.422617 2.970499 10.011734 4.295824 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743617 6.945637 3.172190 10.364942 6.792593 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038448 8.044369 2.306736 7.760535 7.354148 18 C 5.252659 7.378511 1.378669 6.862473 6.560184 19 C 8.261062 10.413449 6.486665 1.163211 9.126783 20 C 5.643294 7.882908 2.462904 5.393126 6.869455 21 C 6.555222 8.806971 3.732661 4.832392 7.736128 22 C 7.280498 9.532293 4.877858 3.510303 8.354869 23 C 7.206974 9.422737 5.089866 2.592215 8.190842 24 C 6.385330 8.562222 4.252119 3.510844 7.372950 25 C 5.552223 7.754770 2.871217 4.833503 6.672255 26 C 4.023643 4.382611 4.427036 11.345404 4.659534 27 C 4.397733 4.502634 5.181923 11.509090 4.787846 28 C 5.483458 5.080326 6.531408 12.822023 5.635278 29 C 6.176067 5.530510 7.208081 13.915276 6.306248 30 C 5.916410 5.428756 6.690540 13.790252 6.208805 31 C 4.909164 4.873860 5.366007 12.571995 5.434688 32 H 2.101058 2.151168 6.370477 9.683259 1.081943 33 H 3.232411 2.149312 6.169838 12.299594 3.147114 34 H 3.262025 5.057116 1.907288 8.163257 4.409800 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908585 8.932522 3.350790 7.717421 8.207712 37 H 6.921989 9.124881 4.073553 5.635897 8.125369 38 H 8.110286 10.341125 5.835953 3.493201 9.152141 39 H 6.645771 8.713406 4.891960 3.494518 7.515286 40 H 5.142741 7.242260 2.525484 5.647382 6.241116 41 H 4.189138 4.576777 4.923734 10.699353 4.595939 42 H 7.123960 6.257387 8.281095 14.916246 7.131943 43 H 6.713338 6.094537 7.452685 14.704769 6.976036 44 H 3.262761 3.955171 4.085980 10.978901 4.118081 45 H 2.525164 4.187268 2.767046 9.223698 3.752559 46 H 5.647808 6.985256 2.990134 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086725 6.954826 4.179228 11.326937 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789570 4.817726 3.915582 4.672538 18 C 6.681033 4.387800 4.270130 3.670766 4.346688 19 C 10.394235 8.972030 8.928025 8.919940 9.263371 20 C 7.400215 5.369017 5.282799 4.933538 5.478286 21 C 8.386841 6.411906 6.528336 6.146303 6.769058 22 C 9.268971 7.492020 7.594922 7.344602 7.885187 23 C 9.275346 7.683395 7.629003 7.543365 7.934267 24 C 8.393044 6.839678 6.597895 6.599035 6.872938 25 C 7.414561 5.641183 5.342681 5.237062 5.562507 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643385 33 H 1.081055 2.858711 3.601430 4.874306 5.925384 34 H 4.414065 2.665861 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154239 36 H 8.131685 5.747490 5.877018 4.951739 5.671660 37 H 8.625717 6.564958 6.820694 6.312895 7.046773 38 H 10.104079 8.352782 8.556478 8.275316 8.863563 39 H 8.645916 7.296835 6.939021 7.074728 7.214820 40 H 6.869145 5.155122 4.627040 4.613640 4.791251 41 H 4.047169 3.828714 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701134 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774380 2.452350 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452422 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519608 7.365542 28 C 6.126830 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992565 8.553402 12.907272 9.546596 30 C 5.875444 8.224443 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491723 7.770022 32 H 6.777425 7.956291 7.073800 8.928096 7.173412 33 H 5.731558 7.623404 7.225593 11.307020 8.092835 34 H 2.423436 4.173218 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627274 9.876285 44 H 3.379930 5.139739 5.008941 9.885372 6.130801 45 H 2.556608 3.927222 3.540232 8.132843 4.485811 46 H 2.766990 4.796156 4.187602 8.573793 5.083956 47 H 2.690425 4.482097 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031162 7.922442 6.712284 27 C 8.698169 9.605366 9.359122 8.136811 7.052804 28 C 10.081419 10.988587 10.717536 9.473042 8.413664 29 C 10.846767 11.853614 11.708623 10.518434 9.377623 30 C 10.332337 11.439339 11.457361 10.361726 9.131680 31 C 8.978984 10.109988 10.189820 9.146864 7.884983 32 H 7.949177 8.401127 8.133638 7.370184 6.859654 33 H 9.105761 10.072919 10.137734 9.239332 8.180751 34 H 5.103196 5.998818 5.846318 4.729864 3.535681 35 H 6.804422 8.074366 8.403194 7.546274 6.171285 36 H 2.932186 4.252796 5.275710 5.288999 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388798 6.406116 42 H 11.923833 12.919576 12.745510 11.534614 10.415798 43 H 11.065134 12.224334 12.325103 11.275019 10.012256 44 H 7.095303 8.254035 8.567339 7.791136 6.554766 45 H 5.426172 6.526809 6.825730 6.107314 4.917471 46 H 6.440708 7.428296 7.307536 6.150625 4.920053 47 H 6.779489 7.936278 8.091795 7.127105 5.814750 48 H 7.831960 8.934997 8.935014 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627699 5.616334 6.436200 7.197896 7.207492 33 H 3.174464 3.708077 4.121957 4.109838 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340735 9.143902 10.514524 11.166449 10.527530 38 H 10.055705 10.629360 12.014948 12.850710 12.390325 39 H 8.144592 8.173931 9.455443 10.593014 10.578306 40 H 5.893388 6.117250 7.455109 8.467749 8.313733 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324184 3.653417 4.731941 5.436454 5.219781 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990948 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860976 8.761009 8.544533 5.215983 5.207847 37 H 9.150450 8.404558 9.278499 5.631546 6.818164 38 H 11.044739 9.156215 10.911010 7.022304 8.942666 39 H 9.441108 7.424121 9.518155 5.019124 8.084069 40 H 7.126775 6.495275 7.597681 2.752100 5.630491 41 H 3.369654 5.280623 4.270401 3.172604 4.523829 42 H 3.390749 7.979096 4.876920 6.933497 6.066672 43 H 2.136507 7.995589 4.120277 6.556898 4.579150 44 H 2.813146 5.156259 2.673830 3.644905 2.556496 45 H 4.109435 4.603036 3.785246 2.558527 3.022949 46 H 4.246892 7.426852 6.270545 2.645874 3.063030 47 H 4.426081 8.601690 6.839896 3.874086 2.512167 48 H 3.062227 7.887439 5.749498 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804096 10.085933 7.324310 5.425801 42 H 11.096136 12.249498 13.922054 11.567580 9.485582 43 H 9.734725 11.177371 13.144233 11.543610 9.235711 44 H 6.030641 7.107271 9.061321 8.306252 6.113468 45 H 4.832599 5.528770 7.345096 6.678521 4.606654 46 H 5.807075 6.876320 8.453214 6.377324 4.041517 47 H 5.372205 6.965009 8.864986 7.545784 5.158446 48 H 6.702995 8.111936 9.924032 8.087223 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494512 6.390566 6.054325 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557333 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670980758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000018 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000062 0.000000738 0.000000299 2 9 0.000000310 0.000001099 0.000000664 3 9 -0.000000454 0.000000348 -0.000000129 4 8 -0.000000160 -0.000000028 -0.000000199 5 7 0.000000800 -0.000000009 0.000000264 6 7 0.000000811 -0.000000657 0.000000247 7 7 0.000000879 -0.000000475 0.000000247 8 7 -0.000000283 0.000000075 -0.000000050 9 7 -0.000000420 -0.000002060 -0.000001156 10 6 0.000000908 -0.000000915 0.000000321 11 6 0.000000875 -0.000000091 0.000000506 12 6 0.000000515 0.000000098 0.000000360 13 6 0.000000097 0.000000414 0.000000147 14 6 -0.000000192 0.000000609 0.000000195 15 6 -0.000000630 0.000000802 -0.000000015 16 6 -0.000000066 0.000000440 0.000000098 17 6 0.000000024 0.000000305 0.000000059 18 6 -0.000000095 -0.000000106 -0.000000047 19 6 -0.000000369 -0.000001712 -0.000000979 20 6 -0.000000201 -0.000000459 -0.000000315 21 6 -0.000000015 -0.000000641 -0.000000358 22 6 -0.000000008 -0.000001065 -0.000000557 23 6 -0.000000370 -0.000001270 -0.000000751 24 6 -0.000000510 -0.000001135 -0.000000763 25 6 -0.000000376 -0.000000765 -0.000000511 26 6 0.000000008 0.000000518 0.000000231 27 6 -0.000000208 0.000000344 0.000000010 28 6 -0.000000269 0.000000507 0.000000128 29 6 -0.000000105 0.000000916 0.000000306 30 6 0.000000079 0.000001101 0.000000514 31 6 0.000000103 0.000000921 0.000000490 32 1 0.000001066 -0.000001126 0.000000119 33 1 0.000000962 0.000000175 0.000000680 34 1 -0.000000196 -0.000000159 -0.000000080 35 1 -0.000000042 0.000000956 0.000000388 36 1 0.000000036 0.000000267 0.000000166 37 1 0.000000120 -0.000000435 -0.000000119 38 1 0.000000030 -0.000001167 -0.000000507 39 1 -0.000000630 -0.000001343 -0.000000944 40 1 -0.000000529 -0.000000619 -0.000000582 41 1 -0.000000345 0.000000060 -0.000000184 42 1 -0.000000154 0.000001040 0.000000367 43 1 0.000000192 0.000001392 0.000000730 44 1 0.000000644 0.000000462 0.000000563 45 1 0.000000528 0.000000071 0.000000366 46 1 -0.000000808 0.000000547 -0.000000242 47 1 -0.000000802 0.000001031 -0.000000014 48 1 -0.000000691 0.000000998 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000032 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= 4.55D-13 DEPred=-8.89D-12 R=-5.12D-02 Trust test=-5.12D-02 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00399 0.00488 Eigenvalues --- 0.00801 0.00947 0.01215 0.01431 0.01628 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02083 Eigenvalues --- 0.02129 0.02142 0.02165 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02254 0.02268 0.02300 0.02399 Eigenvalues --- 0.02486 0.02504 0.03119 0.04639 0.04649 Eigenvalues --- 0.04914 0.05109 0.05448 0.05540 0.05583 Eigenvalues --- 0.05736 0.06026 0.06612 0.06710 0.07142 Eigenvalues --- 0.07424 0.08545 0.08571 0.09883 0.12620 Eigenvalues --- 0.15032 0.15564 0.15824 0.15884 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16108 0.16189 0.16895 0.18492 Eigenvalues --- 0.18953 0.19306 0.20786 0.22009 0.22136 Eigenvalues --- 0.22366 0.22963 0.23059 0.23354 0.23854 Eigenvalues --- 0.23978 0.24551 0.24782 0.24850 0.24971 Eigenvalues --- 0.25067 0.25131 0.25815 0.26147 0.26617 Eigenvalues --- 0.27442 0.29390 0.29426 0.29533 0.31131 Eigenvalues --- 0.32484 0.33464 0.34442 0.34485 0.34521 Eigenvalues --- 0.34591 0.34688 0.34820 0.35316 0.35357 Eigenvalues --- 0.35415 0.35444 0.35475 0.35492 0.35623 Eigenvalues --- 0.35693 0.35966 0.36046 0.36369 0.36941 Eigenvalues --- 0.39743 0.40394 0.41004 0.41831 0.42340 Eigenvalues --- 0.42887 0.44243 0.45364 0.45761 0.46526 Eigenvalues --- 0.46749 0.46824 0.47492 0.47548 0.47912 Eigenvalues --- 0.48033 0.48359 0.49116 0.50850 0.51449 Eigenvalues --- 0.52286 0.53706 0.54115 0.56067 0.59257 Eigenvalues --- 0.63655 0.67601 1.26047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.75315670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89197204D-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 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000020 0.000004 NO Predicted change in Energy=-7.428372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391261 9.345369 -0.041542 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110915 11.214486 5.090746 6 7 0 2.125434 10.941170 5.939218 7 7 0 2.681417 12.650976 4.565655 8 7 0 -0.489313 7.380101 6.492297 9 7 0 3.766263 4.199823 11.972366 10 6 0 3.039728 11.827379 5.584461 11 6 0 1.459919 12.231521 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681877 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110557 6.362959 10.063669 22 6 0 0.820045 5.787112 10.912868 23 6 0 2.016337 5.273737 10.389948 24 6 0 2.265914 5.345695 9.012307 25 6 0 1.325495 5.920949 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709541 0.659564 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884351 6.085019 33 1 0 0.802058 12.631999 3.522971 34 1 0 0.898581 7.980669 5.330049 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733837 7.070017 8.960850 37 1 0 -1.020641 6.776376 10.485666 38 1 0 0.630873 5.739863 11.979839 39 1 0 3.190869 4.948660 8.607873 40 1 0 1.513993 5.969790 7.105393 41 1 0 1.960973 8.672120 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 -0.941692 11.087878 4.836114 45 1 0 -0.251796 10.115163 6.146515 46 1 0 -0.489970 6.497024 3.635541 47 1 0 -2.265053 6.519392 3.637531 48 1 0 -1.371432 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884314 5.610104 2.852398 0.000000 6 N 5.938579 5.186278 6.195703 3.086686 1.350502 7 N 7.632994 5.326321 5.677807 4.515632 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141586 9.011318 10.179051 10 C 7.218843 5.844805 6.183267 4.074118 2.083198 11 C 6.596139 4.018787 5.280797 3.826977 1.345691 12 C 4.088691 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268573 17 C 1.714640 6.346354 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734438 10.829089 6.071575 7.054026 22 C 6.073834 9.959762 11.624501 6.958516 7.964804 23 C 6.764681 10.225740 11.204229 6.763326 8.012105 24 C 6.297185 9.316380 9.898752 5.606887 7.152298 25 C 4.981851 7.997039 8.962368 4.469015 6.128738 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611386 1.354436 4.068841 3.688089 3.682698 32 H 8.006539 6.919783 6.823510 4.796579 3.125392 33 H 6.777093 3.412552 5.102279 4.320594 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851018 37 H 4.423467 8.746233 11.360586 6.574168 7.303802 38 H 6.770123 10.822099 12.673289 7.979543 8.812579 39 H 7.122448 9.755139 9.735646 5.795073 7.480439 40 H 4.926394 7.377044 7.952535 3.622069 5.632771 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444250 44 H 4.150800 2.316420 6.159257 3.361929 2.072212 45 H 3.497256 3.846018 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463553 4.388917 6.572897 3.945769 5.962625 48 H 4.611347 3.467551 4.882062 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445743 0.000000 9 N 9.194398 11.289741 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975611 0.000000 11 C 2.203547 1.322380 5.676528 11.356730 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970499 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172188 10.364937 6.792593 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038452 8.044364 2.306736 7.760533 7.354150 18 C 5.252666 7.378515 1.378669 6.862472 6.560193 19 C 8.261079 10.413475 6.486665 1.163211 9.126809 20 C 5.643304 7.882919 2.462904 5.393125 6.869468 21 C 6.555209 8.806955 3.732658 4.832392 7.736117 22 C 7.280490 9.532285 4.877856 3.510303 8.354863 23 C 7.206989 9.422759 5.089865 2.592215 8.190865 24 C 6.385369 8.562271 4.252121 3.510843 7.373001 25 C 5.552263 7.754817 2.871219 4.833503 6.672303 26 C 4.023632 4.382611 4.427037 11.345406 4.659526 27 C 4.397717 4.502638 5.181924 11.509093 4.787836 28 C 5.483440 5.080327 6.531409 12.822026 5.635264 29 C 6.176051 5.530505 7.208082 13.915279 6.306233 30 C 5.916397 5.428747 6.690540 13.790254 6.208791 31 C 4.909154 4.873853 5.366007 12.571996 5.434677 32 H 2.101058 2.151169 6.370490 9.683294 1.081943 33 H 3.232411 2.149312 6.169843 12.299609 3.147114 34 H 3.262027 5.057130 1.907289 8.163258 4.409809 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908588 8.932515 3.350790 7.717418 8.207713 37 H 6.921957 9.124840 4.073548 5.635898 8.125334 38 H 8.110265 10.341100 5.835950 3.493201 9.152120 39 H 6.645829 8.713480 4.891963 3.494518 7.515360 40 H 5.142804 7.242333 2.525490 5.647383 6.241190 41 H 4.189123 4.576788 4.923737 10.699356 4.595932 42 H 7.123944 6.257381 8.281096 14.916249 7.131926 43 H 6.713326 6.094525 7.452685 14.704771 6.976022 44 H 3.262763 3.955167 4.085976 10.978900 4.118081 45 H 2.525169 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985266 2.990131 9.638221 6.683543 47 H 6.642760 7.932547 3.470413 10.546405 7.752804 48 H 6.086719 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214525 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394252 8.972031 8.928026 8.919939 9.263367 20 C 7.400220 5.369014 5.282798 4.933538 5.478284 21 C 8.386821 6.411885 6.528325 6.146299 6.769060 22 C 9.268958 7.492003 7.594913 7.344598 7.885189 23 C 9.275360 7.683395 7.629003 7.543365 7.934263 24 C 8.393082 6.839694 6.597905 6.599037 6.872931 25 C 7.414598 5.641201 5.342693 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414079 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747480 5.877015 4.951739 5.671665 37 H 8.625674 6.564922 6.820674 6.312888 7.046778 38 H 10.104051 8.352757 8.556464 8.275311 8.863566 39 H 8.645976 7.296863 6.939039 7.074732 7.214810 40 H 6.869208 5.155157 4.627064 4.613645 4.791238 41 H 4.047185 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777432 7.956297 7.073812 8.928130 7.173431 33 H 5.731556 7.623389 7.225589 11.307033 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379923 5.139724 5.008931 9.885370 6.130793 45 H 2.556607 3.927213 3.540226 8.132841 4.485806 46 H 2.766990 4.796160 4.187602 8.573788 5.083954 47 H 2.690426 4.482104 4.395359 9.435847 5.582044 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077370 9.031163 7.922453 6.712296 27 C 8.698161 9.605359 9.359124 8.136823 7.052816 28 C 10.081411 10.988580 10.717539 9.473054 8.413676 29 C 10.846758 11.853606 11.708625 10.518445 9.377634 30 C 10.332327 11.439331 11.457362 10.361736 9.131690 31 C 8.978973 10.109979 10.189821 9.146874 7.884993 32 H 7.949170 8.401126 8.133668 7.370242 6.859708 33 H 9.105738 10.072903 10.137745 9.239367 8.180784 34 H 5.103187 5.998811 5.846319 4.729874 3.535694 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388811 6.406130 42 H 11.923824 12.919568 12.745512 11.534625 10.415809 43 H 11.065124 12.224325 12.325103 11.275028 10.012266 44 H 7.095279 8.254016 8.567336 7.791148 6.554779 45 H 5.426148 6.526790 6.825727 6.107327 4.917487 46 H 6.440711 7.428297 7.307531 6.150615 4.920043 47 H 6.779497 7.936283 8.091791 7.127092 5.814737 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627689 5.616318 6.436180 7.197875 7.207475 33 H 3.174480 3.708103 4.121984 4.109857 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340716 9.143884 10.514507 11.166431 10.527510 38 H 10.055692 10.629347 12.014935 12.850697 12.390311 39 H 8.144610 8.173951 9.455464 10.593033 10.578324 40 H 5.893410 6.117274 7.455131 8.467770 8.313752 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324186 3.653421 4.731945 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192200 3.926338 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040863 4.990963 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761015 8.544514 5.215982 5.207847 37 H 9.150430 8.404527 9.278453 5.631530 6.818156 38 H 11.044725 9.156198 10.910979 7.022293 8.942661 39 H 9.441125 7.424204 9.518211 5.019143 8.084074 40 H 7.126795 6.495354 7.597738 2.752129 5.630497 41 H 3.369654 5.280609 4.270430 3.172605 4.523829 42 H 3.390749 7.979074 4.876939 6.933497 6.066671 43 H 2.136507 7.995571 4.120278 6.556898 4.579148 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022954 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062229 7.887434 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804080 10.085921 7.324332 5.425827 42 H 11.096135 12.249480 13.922041 11.567599 9.485602 43 H 9.734721 11.177351 13.144219 11.543627 9.235729 44 H 6.030625 7.107230 9.061293 8.306276 6.113497 45 H 4.832590 5.528730 7.345068 6.678546 4.606688 46 H 5.807080 6.876326 8.453218 6.377310 4.041499 47 H 5.372213 6.965024 8.864996 7.545766 5.158422 48 H 6.703000 8.111939 9.924034 8.087214 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494515 6.390570 6.054328 4.766694 4.410515 47 H 4.896104 6.869988 5.981361 4.904992 4.824705 48 H 3.557333 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669285664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2042 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000049 0.000000699 0.000000363 2 9 0.000000342 0.000001099 0.000000665 3 9 -0.000000428 0.000000326 -0.000000128 4 8 -0.000000124 -0.000000068 -0.000000103 5 7 0.000000684 -0.000000268 0.000000467 6 7 0.000000646 -0.000000485 0.000000102 7 7 0.000001246 -0.000000486 0.000000433 8 7 -0.000000163 0.000000074 -0.000000164 9 7 -0.000000381 -0.000002080 -0.000001121 10 6 0.000000933 -0.000000767 0.000000192 11 6 0.000000848 -0.000000220 0.000000510 12 6 0.000000556 0.000000238 0.000000364 13 6 -0.000000012 0.000000328 0.000000171 14 6 -0.000000187 0.000000634 0.000000164 15 6 -0.000000662 0.000000847 -0.000000019 16 6 -0.000000157 0.000000453 0.000000163 17 6 -0.000000094 0.000000289 0.000000114 18 6 -0.000000158 -0.000000015 -0.000000131 19 6 -0.000000575 -0.000001578 -0.000001161 20 6 -0.000000181 -0.000000484 -0.000000364 21 6 -0.000000042 -0.000000670 -0.000000206 22 6 0.000000003 -0.000001112 -0.000000552 23 6 -0.000000191 -0.000001369 -0.000000677 24 6 -0.000000451 -0.000001145 -0.000000607 25 6 -0.000000351 -0.000000732 -0.000000584 26 6 -0.000000030 0.000000526 0.000000210 27 6 -0.000000224 0.000000330 0.000000043 28 6 -0.000000292 0.000000556 0.000000053 29 6 -0.000000107 0.000000896 0.000000330 30 6 0.000000070 0.000001089 0.000000572 31 6 0.000000106 0.000000917 0.000000450 32 1 0.000001012 -0.000001136 0.000000097 33 1 0.000000898 0.000000224 0.000000581 34 1 -0.000000160 -0.000000140 -0.000000159 35 1 -0.000000025 0.000000941 0.000000396 36 1 0.000000005 0.000000282 0.000000127 37 1 0.000000115 -0.000000480 -0.000000127 38 1 -0.000000005 -0.000001179 -0.000000531 39 1 -0.000000635 -0.000001298 -0.000000967 40 1 -0.000000507 -0.000000590 -0.000000578 41 1 -0.000000335 0.000000042 -0.000000169 42 1 -0.000000157 0.000001043 0.000000365 43 1 0.000000204 0.000001391 0.000000725 44 1 0.000000649 0.000000469 0.000000612 45 1 0.000000534 0.000000049 0.000000310 46 1 -0.000000791 0.000000537 -0.000000232 47 1 -0.000000786 0.000001038 -0.000000016 48 1 -0.000000688 0.000000987 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000041 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= -3.64D-11 DEPred=-7.43D-12 R= 4.90D+00 Trust test= 4.90D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00518 Eigenvalues --- 0.00795 0.00942 0.01196 0.01437 0.01627 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02082 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02253 0.02268 0.02300 0.02397 Eigenvalues --- 0.02486 0.02504 0.03114 0.04638 0.04647 Eigenvalues --- 0.04886 0.05109 0.05456 0.05540 0.05581 Eigenvalues --- 0.05764 0.06009 0.06590 0.06710 0.07147 Eigenvalues --- 0.07426 0.08540 0.08574 0.09871 0.12624 Eigenvalues --- 0.15037 0.15554 0.15809 0.15882 0.15956 Eigenvalues --- 0.15994 0.15999 0.16001 0.16003 0.16015 Eigenvalues --- 0.16018 0.16108 0.16190 0.16903 0.18442 Eigenvalues --- 0.18926 0.19311 0.20759 0.22001 0.22081 Eigenvalues --- 0.22331 0.22964 0.23030 0.23365 0.23860 Eigenvalues --- 0.23978 0.24541 0.24779 0.24848 0.24972 Eigenvalues --- 0.25066 0.25134 0.25819 0.26144 0.26613 Eigenvalues --- 0.27438 0.29403 0.29433 0.29534 0.31138 Eigenvalues --- 0.32477 0.33472 0.34429 0.34477 0.34519 Eigenvalues --- 0.34577 0.34688 0.34819 0.35313 0.35353 Eigenvalues --- 0.35414 0.35443 0.35475 0.35492 0.35617 Eigenvalues --- 0.35690 0.35967 0.36056 0.36366 0.36945 Eigenvalues --- 0.39733 0.40386 0.40922 0.41815 0.42341 Eigenvalues --- 0.42875 0.44223 0.45360 0.45749 0.46528 Eigenvalues --- 0.46732 0.46821 0.47498 0.47542 0.47911 Eigenvalues --- 0.48034 0.48366 0.49100 0.50843 0.51396 Eigenvalues --- 0.52246 0.53696 0.54108 0.56079 0.59247 Eigenvalues --- 0.63696 0.67579 1.26004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.41920891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90230475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.523926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979445 6.699206 2 9 0 -1.993400 10.817139 2.790043 3 9 0 2.391247 9.345353 -0.041549 4 8 0 1.083783 8.428272 4.480475 5 7 0 1.110924 11.214482 5.090746 6 7 0 2.125429 10.941169 5.939236 7 7 0 2.681450 12.650945 4.565650 8 7 0 -0.489314 7.380111 6.492301 9 7 0 3.766272 4.199839 11.972366 10 6 0 3.039738 11.827362 5.584475 11 6 0 1.459950 12.231499 4.281585 12 6 0 -0.109708 10.439039 5.114132 13 6 0 -0.053206 9.196324 4.182530 14 6 0 -1.352521 8.344490 4.379652 15 6 0 -1.369709 7.119360 3.455904 16 6 0 -1.475291 7.895663 5.810220 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030416 7.772159 19 6 0 2.981168 4.681890 11.262226 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110578 6.362915 10.063665 22 6 0 0.820026 5.787072 10.912863 23 6 0 2.016342 5.273746 10.389948 24 6 0 2.265940 5.345750 9.012313 25 6 0 1.325518 5.921000 8.171962 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284857 1.974574 28 6 0 1.302950 9.709531 0.659559 29 6 0 0.339071 10.493218 0.044141 30 6 0 -0.779468 10.860587 0.785689 31 6 0 -0.891988 10.436123 2.099958 32 1 0 3.997227 11.884332 6.085045 33 1 0 0.802103 12.631970 3.522941 34 1 0 0.898577 7.980674 5.330049 35 1 0 -2.210886 8.979399 4.143960 36 1 0 -2.733842 7.070007 8.960848 37 1 0 -1.020681 6.776291 10.485659 38 1 0 0.630837 5.739787 11.979829 39 1 0 3.190913 4.948753 8.607883 40 1 0 1.514033 5.969875 7.105405 41 1 0 1.960963 8.672111 2.421671 42 1 0 0.462178 10.806219 -0.986534 43 1 0 -1.566012 11.471825 0.357066 44 1 0 -0.941684 11.087891 4.836108 45 1 0 -0.251799 10.115173 6.146512 46 1 0 -0.489983 6.497030 3.635542 47 1 0 -2.265065 6.519403 3.637537 48 1 0 -1.371447 7.427342 2.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446988 3.884320 5.610109 2.852391 0.000000 6 N 5.938579 5.186285 6.195730 3.086691 1.350502 7 N 7.633006 5.326335 5.677802 4.515613 2.192191 8 N 2.556053 5.270878 7.406146 2.760565 4.384920 9 N 9.349231 12.699509 13.141581 9.011316 10.179036 10 C 7.218846 5.844816 6.183288 4.074112 2.083198 11 C 6.596157 4.018798 5.280780 3.826956 1.345691 12 C 4.088704 3.015401 5.833692 2.422627 1.446306 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597500 2.963548 5.059276 16 C 1.737233 4.233784 7.162046 2.932703 4.268572 17 C 1.714640 6.346361 9.526144 4.977155 5.927505 18 C 2.543228 6.358950 8.775519 4.072238 5.347597 19 C 8.188873 11.582983 12.242190 7.976690 9.179310 20 C 3.982869 7.642694 9.472002 4.748936 6.060295 21 C 4.699278 8.734455 10.829100 6.071590 7.054055 22 C 6.073834 9.959776 11.624510 6.958528 7.964826 23 C 6.764683 10.225742 11.204225 6.763325 8.012095 24 C 6.297187 9.316369 9.898735 5.606870 7.152256 25 C 4.981854 7.997027 8.962350 4.468995 6.128694 26 C 5.267953 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666056 28 C 7.595394 4.078195 1.344831 4.035971 4.683713 29 C 7.844043 3.617364 2.352949 4.949714 5.155987 30 C 6.931761 2.343705 3.610221 4.799928 4.715118 31 C 5.611391 1.354436 4.068841 3.688089 3.682704 32 H 8.006537 6.919794 6.823543 4.796577 3.125392 33 H 6.777118 3.412564 5.102237 4.320566 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257278 10.605984 6.040934 6.851028 37 H 4.423465 8.746264 11.360609 6.574195 7.303859 38 H 6.770121 10.822121 12.673306 7.979563 8.812618 39 H 7.122451 9.755117 9.735616 5.795044 7.480372 40 H 4.926398 7.377018 7.952503 3.622028 5.632694 41 H 6.561016 4.513738 2.589565 2.251129 3.782880 42 H 8.877505 4.504722 2.597775 5.994099 6.125429 43 H 7.374142 2.555514 4.510065 5.769501 5.444258 44 H 4.150822 2.316419 6.159254 3.361929 2.072213 45 H 3.497266 3.846013 6.772770 2.721230 2.044538 46 H 4.208524 4.651718 5.471328 2.630655 5.189882 47 H 3.463541 4.388917 6.572893 3.945771 5.962624 48 H 4.611340 3.467548 4.882059 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445729 0.000000 9 N 9.194376 11.289706 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975575 0.000000 11 C 2.203547 1.322380 5.676518 11.356707 2.087242 12 C 2.434906 3.603320 3.376462 10.049190 3.473855 13 C 3.298022 4.422615 2.970499 10.011734 4.295825 14 C 4.612069 5.903649 2.477588 10.051342 5.733579 15 C 5.743618 6.945636 3.172191 10.364942 6.792593 16 C 4.717725 6.437402 1.305059 8.894107 5.991218 17 C 6.038448 8.044372 2.306736 7.760535 7.354148 18 C 5.252657 7.378510 1.378669 6.862472 6.560182 19 C 8.261058 10.413443 6.486665 1.163211 9.126776 20 C 5.643292 7.882906 2.462904 5.393125 6.869451 21 C 6.555231 8.806980 3.732662 4.832391 7.736137 22 C 7.280505 9.532301 4.877859 3.510302 8.354875 23 C 7.206970 9.422732 5.089866 2.592215 8.190836 24 C 6.385316 8.562204 4.252118 3.510843 7.372932 25 C 5.552209 7.754753 2.871216 4.833503 6.672237 26 C 4.023647 4.382611 4.427036 11.345404 4.659537 27 C 4.397739 4.502633 5.181923 11.509090 4.787851 28 C 5.483465 5.080327 6.531407 12.822022 5.635285 29 C 6.176073 5.530513 7.208081 13.915276 6.306255 30 C 5.916414 5.428760 6.690540 13.790252 6.208811 31 C 4.909168 4.873862 5.366007 12.571995 5.434692 32 H 2.101058 2.151169 6.370472 9.683250 1.081943 33 H 3.232411 2.149312 6.169837 12.299590 3.147114 34 H 3.262024 5.057111 1.907288 8.163257 4.409797 35 H 5.086765 6.131314 3.322083 10.947810 6.144511 36 H 6.908585 8.932526 3.350790 7.717421 8.207713 37 H 6.922007 9.124902 4.073556 5.635896 8.125387 38 H 8.110299 10.341140 5.835955 3.493200 9.152154 39 H 6.645749 8.713378 4.891958 3.494518 7.515258 40 H 5.142715 7.242231 2.525482 5.647382 6.241086 41 H 4.189145 4.576775 4.923734 10.699352 4.595943 42 H 7.123967 6.257390 8.281095 14.916246 7.131950 43 H 6.713342 6.094542 7.452685 14.704769 6.976041 44 H 3.262760 3.955172 4.085982 10.978902 4.118081 45 H 2.525162 4.187268 2.767047 9.223700 3.752558 46 H 5.647810 6.985253 2.990135 9.638227 6.683540 47 H 6.642761 7.932542 3.470416 10.546410 7.752802 48 H 6.086727 6.954825 4.179229 11.326937 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798796 2.543851 1.566109 0.000000 15 C 5.901075 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214538 4.789574 4.817727 3.915581 4.672536 18 C 6.681034 4.387802 4.270131 3.670766 4.346687 19 C 10.394231 8.972031 8.928025 8.919940 9.263372 20 C 7.400215 5.369019 5.282799 4.933538 5.478286 21 C 8.386852 6.411916 6.528342 6.146305 6.769056 22 C 9.268980 7.492028 7.594927 7.344603 7.885186 23 C 9.275343 7.683396 7.629003 7.543366 7.934267 24 C 8.393030 6.839672 6.597891 6.599034 6.872941 25 C 7.414547 5.641177 5.342677 5.237061 5.562510 26 C 3.319217 2.518462 1.525002 2.538021 2.997933 27 C 3.752171 3.588007 2.534612 3.622774 3.664308 28 C 4.416337 4.729799 3.809706 4.770110 4.655280 29 C 4.715286 5.090103 4.354547 5.125931 5.093425 30 C 4.372148 4.400192 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220245 6.637669 7.643386 33 H 1.081055 2.858712 3.601427 4.874304 5.925381 34 H 4.414060 2.665861 1.923668 2.470438 3.065845 35 H 4.906131 2.736189 2.168900 1.093366 2.154239 36 H 8.131691 5.747494 5.877020 4.951738 5.671658 37 H 8.625738 6.564975 6.820704 6.312898 7.046770 38 H 10.104094 8.352795 8.556485 8.275318 8.863561 39 H 8.645893 7.296823 6.939014 7.074727 7.214824 40 H 6.869120 5.155107 4.627030 4.613638 4.791256 41 H 4.047164 3.828715 2.726224 3.862668 3.817597 42 H 5.547977 6.138404 5.438438 6.176504 6.056732 43 H 5.013522 5.081058 4.701134 5.099706 5.346521 44 H 2.717201 1.091096 2.189654 2.811296 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091284 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515004 2.171271 1.092979 48 H 5.882934 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722664 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406290 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126829 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907272 9.546597 30 C 5.875445 8.224445 7.967943 12.730927 9.097449 31 C 4.534337 6.862814 6.616153 11.491723 7.770023 32 H 6.777423 7.956289 7.073796 8.928088 7.173407 33 H 5.731559 7.623411 7.225596 11.307016 8.092836 34 H 2.423435 4.173219 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491721 1.080603 2.216027 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583052 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675957 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627274 9.876286 44 H 3.379933 5.139745 5.008945 9.885373 6.130804 45 H 2.556608 3.927226 3.540236 8.132845 4.485815 46 H 2.766990 4.796154 4.187602 8.573794 5.083956 47 H 2.690425 4.482094 4.395356 9.435852 5.582044 48 H 3.436361 5.706848 5.403198 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077383 9.031162 7.922438 6.712280 27 C 8.698174 9.605370 9.359122 8.136807 7.052799 28 C 10.081423 10.988591 10.717536 9.473037 8.413660 29 C 10.846772 11.853618 11.708624 10.518430 9.377619 30 C 10.332342 11.439343 11.457362 10.361722 9.131676 31 C 8.978989 10.109993 10.189821 9.146861 7.884979 32 H 7.949184 8.401132 8.133631 7.370164 6.859634 33 H 9.105773 10.072929 10.137732 9.239320 8.180738 34 H 5.103200 5.998822 5.846318 4.729860 3.535676 35 H 6.804423 8.074368 8.403195 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147014 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040217 8.662875 7.388793 6.406111 42 H 11.923837 12.919580 12.745510 11.534610 10.415794 43 H 11.065140 12.224338 12.325104 11.275015 10.012253 44 H 7.095314 8.254045 8.567341 7.791131 6.554761 45 H 5.426183 6.526819 6.825733 6.107309 4.917465 46 H 6.440706 7.428295 7.307537 6.150628 4.920057 47 H 6.779485 7.936274 8.091796 7.127109 5.814755 48 H 7.831959 8.934996 8.935015 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616340 6.436209 7.197904 7.207498 33 H 3.174458 3.708067 4.121947 4.109831 3.623770 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106801 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340744 9.143910 10.514532 11.166458 10.527538 38 H 10.055712 10.629366 12.014954 12.850716 12.390332 39 H 8.144584 8.173923 9.455435 10.593006 10.578299 40 H 5.893378 6.117240 7.455099 8.467740 8.313724 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995690 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324183 3.653416 4.731939 5.436453 5.219779 47 H 4.007326 4.726411 5.637021 5.956949 5.402400 48 H 2.666400 3.192198 3.926334 4.232134 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471681 0.000000 33 H 3.117142 4.163190 0.000000 34 H 4.434957 5.040853 4.990942 0.000000 35 H 2.835397 7.123700 4.775462 3.474625 0.000000 36 H 7.860978 8.761008 8.544541 5.215984 5.207847 37 H 9.150459 8.404575 9.278521 5.631554 6.818167 38 H 11.044746 9.156227 10.911025 7.022310 8.942668 39 H 9.441101 7.424089 9.518133 5.019117 8.084067 40 H 7.126767 6.495243 7.597657 2.752087 5.630489 41 H 3.369654 5.280629 4.270390 3.172604 4.523829 42 H 3.390749 7.979106 4.876914 6.933497 6.066673 43 H 2.136507 7.995595 4.120276 6.556897 4.579151 44 H 2.813145 5.156259 2.673833 3.644906 2.556497 45 H 4.109434 4.603034 3.785248 2.558527 3.022948 46 H 4.246891 7.426853 6.270539 2.645875 3.063030 47 H 4.426081 8.601690 6.839893 3.874086 2.512167 48 H 3.062226 7.887441 5.749493 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472257 0.000000 41 H 8.207848 8.804104 10.085939 7.324302 5.425789 42 H 11.096136 12.249506 13.922060 11.567573 9.485573 43 H 9.734726 11.177380 13.144240 11.543604 9.235703 44 H 6.030647 7.107289 9.061335 8.306242 6.113456 45 H 4.832604 5.528789 7.345110 6.678510 4.606640 46 H 5.807073 6.876317 8.453211 6.377329 4.041524 47 H 5.372202 6.965002 8.864980 7.545792 5.158456 48 H 6.702993 8.111934 9.924030 8.087226 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996110 4.538613 0.000000 45 H 4.566529 7.201920 6.089774 1.771802 0.000000 46 H 3.494510 6.390564 6.054324 4.766697 4.410517 47 H 4.896101 6.869985 5.981359 4.904997 4.824703 48 H 3.557332 5.128205 4.538722 4.413891 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671191467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000025 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1618 1399. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000065 0.000000717 0.000000326 2 9 0.000000299 0.000001097 0.000000665 3 9 -0.000000458 0.000000356 -0.000000133 4 8 -0.000000116 -0.000000039 -0.000000294 5 7 0.000000665 -0.000000020 0.000000198 6 7 0.000000946 -0.000000677 0.000000355 7 7 0.000000854 -0.000000564 0.000000294 8 7 -0.000000303 0.000000092 -0.000000104 9 7 -0.000000472 -0.000002028 -0.000001205 10 6 0.000000895 -0.000000850 0.000000241 11 6 0.000000984 0.000000007 0.000000536 12 6 0.000000488 0.000000011 0.000000336 13 6 0.000000114 0.000000476 0.000000140 14 6 -0.000000201 0.000000571 0.000000214 15 6 -0.000000619 0.000000805 0.000000001 16 6 -0.000000025 0.000000447 0.000000059 17 6 0.000000002 0.000000337 0.000000020 18 6 -0.000000116 -0.000000150 0.000000083 19 6 -0.000000158 -0.000001838 -0.000000790 20 6 -0.000000194 -0.000000460 -0.000000287 21 6 -0.000000059 -0.000000611 -0.000000447 22 6 -0.000000095 -0.000001022 -0.000000541 23 6 -0.000000425 -0.000001247 -0.000000750 24 6 -0.000000514 -0.000001116 -0.000000916 25 6 -0.000000412 -0.000000743 -0.000000525 26 6 0.000000014 0.000000512 0.000000244 27 6 -0.000000176 0.000000339 -0.000000024 28 6 -0.000000301 0.000000508 0.000000163 29 6 -0.000000086 0.000000916 0.000000302 30 6 0.000000105 0.000001094 0.000000485 31 6 0.000000071 0.000000944 0.000000494 32 1 0.000001028 -0.000001132 0.000000100 33 1 0.000000939 0.000000175 0.000000674 34 1 -0.000000222 -0.000000186 0.000000008 35 1 -0.000000044 0.000000974 0.000000383 36 1 0.000000069 0.000000263 0.000000159 37 1 0.000000141 -0.000000430 -0.000000120 38 1 0.000000042 -0.000001167 -0.000000475 39 1 -0.000000606 -0.000001366 -0.000000939 40 1 -0.000000536 -0.000000628 -0.000000581 41 1 -0.000000346 0.000000064 -0.000000182 42 1 -0.000000155 0.000001036 0.000000377 43 1 0.000000184 0.000001392 0.000000734 44 1 0.000000642 0.000000478 0.000000538 45 1 0.000000527 0.000000080 0.000000407 46 1 -0.000000809 0.000000552 -0.000000243 47 1 -0.000000807 0.000001029 -0.000000015 48 1 -0.000000691 0.000001005 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000611 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 0.000000048 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= 2.27D-11 DEPred=-1.52D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00488 Eigenvalues --- 0.00802 0.00947 0.01216 0.01432 0.01629 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02083 Eigenvalues --- 0.02129 0.02142 0.02165 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02248 0.02254 0.02268 0.02300 0.02399 Eigenvalues --- 0.02486 0.02504 0.03120 0.04639 0.04650 Eigenvalues --- 0.04916 0.05111 0.05450 0.05540 0.05584 Eigenvalues --- 0.05732 0.06027 0.06615 0.06709 0.07147 Eigenvalues --- 0.07425 0.08546 0.08569 0.09885 0.12622 Eigenvalues --- 0.15040 0.15567 0.15818 0.15882 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16108 0.16188 0.16898 0.18491 Eigenvalues --- 0.18954 0.19307 0.20816 0.22009 0.22142 Eigenvalues --- 0.22370 0.22966 0.23058 0.23355 0.23858 Eigenvalues --- 0.23977 0.24550 0.24787 0.24851 0.24970 Eigenvalues --- 0.25068 0.25132 0.25815 0.26152 0.26612 Eigenvalues --- 0.27446 0.29395 0.29428 0.29534 0.31132 Eigenvalues --- 0.32495 0.33461 0.34443 0.34486 0.34522 Eigenvalues --- 0.34589 0.34689 0.34821 0.35318 0.35358 Eigenvalues --- 0.35415 0.35441 0.35475 0.35492 0.35624 Eigenvalues --- 0.35693 0.35966 0.36052 0.36375 0.36945 Eigenvalues --- 0.39744 0.40400 0.40990 0.41823 0.42341 Eigenvalues --- 0.42890 0.44256 0.45364 0.45754 0.46528 Eigenvalues --- 0.46749 0.46823 0.47481 0.47541 0.47915 Eigenvalues --- 0.48039 0.48362 0.49113 0.50863 0.51458 Eigenvalues --- 0.52303 0.53709 0.54116 0.56064 0.59250 Eigenvalues --- 0.63668 0.67614 1.26038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.11602709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88895951D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11218 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 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2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 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-3.14157 D30 0.92937 0.00000 0.00000 0.00001 0.00001 0.92938 D31 3.04389 0.00000 0.00000 0.00001 0.00001 3.04390 D32 -1.12514 0.00000 0.00000 0.00001 0.00001 -1.12513 D33 3.05776 0.00000 0.00000 0.00001 0.00001 3.05777 D34 -1.11091 -0.00000 0.00000 0.00001 0.00001 -1.11090 D35 1.00325 0.00000 0.00000 0.00001 0.00001 1.00325 D36 -1.13861 0.00000 0.00000 0.00001 0.00001 -1.13861 D37 0.97591 -0.00000 0.00000 0.00001 0.00001 0.97591 D38 3.09006 0.00000 0.00000 0.00001 0.00001 3.09007 D39 -1.05801 -0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11580 0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02639 -0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08107 -0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 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D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.707950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993399 10.817131 2.790043 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125434 10.941170 5.939217 7 7 0 2.681415 12.650978 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199822 11.972366 10 6 0 3.039728 11.827380 5.584459 11 6 0 1.459917 12.231523 4.281599 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981160 4.681876 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110556 6.362961 10.063670 22 6 0 0.820046 5.787115 10.912869 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265913 5.345692 9.012307 25 6 0 1.325494 5.920946 8.171955 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884353 6.085017 33 1 0 0.802055 12.632000 3.522972 34 1 0 0.898582 7.980669 5.330048 35 1 0 -2.210881 8.979388 4.143953 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020638 6.776380 10.485667 38 1 0 0.630875 5.739868 11.979840 39 1 0 3.190867 4.948655 8.607872 40 1 0 1.513991 5.969785 7.105393 41 1 0 1.960974 8.672120 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 -0.941692 11.087877 4.836115 45 1 0 -0.251795 10.115162 6.146515 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371431 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884313 5.610104 2.852398 0.000000 6 N 5.938580 5.186278 6.195702 3.086685 1.350502 7 N 7.632994 5.326320 5.677807 4.515633 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141586 9.011318 10.179052 10 C 7.218843 5.844805 6.183266 4.074118 2.083198 11 C 6.596139 4.018786 5.280798 3.826979 1.345691 12 C 4.088691 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808668 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932704 4.268573 17 C 1.714640 6.346353 9.526146 4.977153 5.927496 18 C 2.543228 6.358945 8.775521 4.072237 5.347597 19 C 8.188872 11.582983 12.242195 7.976693 9.179324 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734437 10.829088 6.071574 7.054024 22 C 6.073835 9.959761 11.624500 6.958515 7.964803 23 C 6.764681 10.225740 11.204229 6.763327 8.012106 24 C 6.297185 9.316381 9.898753 5.606888 7.152301 25 C 4.981851 7.997040 8.962369 4.469016 6.128740 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006540 6.919782 6.823509 4.796580 3.125392 33 H 6.777092 3.412551 5.102281 4.320595 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851018 37 H 4.423467 8.746231 11.360585 6.574166 7.303798 38 H 6.770123 10.822097 12.673288 7.979542 8.812577 39 H 7.122448 9.755140 9.735648 5.795075 7.480443 40 H 4.926393 7.377045 7.952537 3.622072 5.632776 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150799 2.316420 6.159257 3.361929 2.072212 45 H 3.497256 3.846018 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572897 3.945769 5.962625 48 H 4.611347 3.467551 4.882062 3.365590 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445743 0.000000 9 N 9.194400 11.289744 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975613 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376460 10.049191 3.473856 13 C 3.298015 4.422621 2.970499 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172187 10.364937 6.792593 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038452 8.044364 2.306736 7.760533 7.354150 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261081 10.413477 6.486665 1.163211 9.126812 20 C 5.643306 7.882920 2.462904 5.393125 6.869470 21 C 6.555208 8.806953 3.732658 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354863 23 C 7.206991 9.422761 5.089865 2.592215 8.190867 24 C 6.385373 8.562275 4.252121 3.510843 7.373005 25 C 5.552267 7.754821 2.871220 4.833503 6.672308 26 C 4.023631 4.382611 4.427037 11.345406 4.659525 27 C 4.397716 4.502639 5.181925 11.509094 4.787835 28 C 5.483439 5.080327 6.531409 12.822026 5.635263 29 C 6.176050 5.530505 7.208082 13.915279 6.306231 30 C 5.916396 5.428747 6.690540 13.790254 6.208790 31 C 4.909154 4.873852 5.366007 12.571997 5.434676 32 H 2.101058 2.151169 6.370492 9.683297 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057132 1.907290 8.163258 4.409810 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908589 8.932515 3.350790 7.717417 8.207714 37 H 6.921954 9.124836 4.073547 5.635898 8.125331 38 H 8.110264 10.341098 5.835950 3.493201 9.152118 39 H 6.645833 8.713486 4.891963 3.494518 7.515366 40 H 5.142810 7.242339 2.525490 5.647383 6.241196 41 H 4.189121 4.576789 4.923737 10.699357 4.595931 42 H 7.123942 6.257381 8.281096 14.916249 7.131925 43 H 6.713325 6.094524 7.452685 14.704771 6.976020 44 H 3.262763 3.955167 4.085975 10.978899 4.118081 45 H 2.525170 4.187267 2.767045 9.223697 3.752562 46 H 5.647805 6.985267 2.990131 9.638220 6.683543 47 H 6.642760 7.932547 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179226 11.326932 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394253 8.972031 8.928026 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478284 21 C 8.386819 6.411883 6.528324 6.146299 6.769060 22 C 9.268957 7.492002 7.594913 7.344598 7.885189 23 C 9.275361 7.683394 7.629003 7.543365 7.934263 24 C 8.393085 6.839695 6.597906 6.599037 6.872930 25 C 7.414601 5.641202 5.342694 5.237065 5.562499 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752188 3.588007 2.534612 3.622775 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874308 5.925395 34 H 4.414080 2.665862 1.923668 2.470437 3.065842 35 H 4.906127 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747479 5.877015 4.951739 5.671665 37 H 8.625670 6.564919 6.820672 6.312888 7.046779 38 H 10.104049 8.352755 8.556463 8.275311 8.863566 39 H 8.645981 7.296865 6.939041 7.074733 7.214809 40 H 6.869213 5.155160 4.627066 4.613646 4.791237 41 H 4.047187 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081058 4.701134 5.099705 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875443 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777433 7.956298 7.073814 8.928133 7.173433 33 H 5.731555 7.623388 7.225589 11.307034 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163397 38 H 6.866411 5.069157 4.648098 2.675473 3.408061 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269247 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139723 5.008930 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395359 9.435846 5.582045 48 H 3.436361 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077370 9.031163 7.922454 6.712297 27 C 8.698160 9.605358 9.359125 8.136825 7.052817 28 C 10.081410 10.988580 10.717539 9.473055 8.413677 29 C 10.846757 11.853606 11.708625 10.518446 9.377635 30 C 10.332326 11.439330 11.457362 10.361736 9.131691 31 C 8.978972 10.109978 10.189821 9.146875 7.884994 32 H 7.949170 8.401126 8.133671 7.370247 6.859713 33 H 9.105736 10.072902 10.137746 9.239370 8.180787 34 H 5.103186 5.998811 5.846319 4.729875 3.535695 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394870 2.142709 1.084191 41 H 8.247639 9.040208 8.662878 7.388812 6.406131 42 H 11.923823 12.919568 12.745512 11.534626 10.415810 43 H 11.065123 12.224324 12.325103 11.275029 10.012267 44 H 7.095277 8.254014 8.567335 7.791149 6.554780 45 H 5.426146 6.526788 6.825727 6.107328 4.917489 46 H 6.440711 7.428297 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127091 5.814736 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616317 6.436178 7.197874 7.207473 33 H 3.174481 3.708105 4.121986 4.109859 3.623783 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340715 9.143883 10.514506 11.166430 10.527508 38 H 10.055691 10.629346 12.014934 12.850695 12.390310 39 H 8.144612 8.173953 9.455466 10.593035 10.578326 40 H 5.893412 6.117276 7.455133 8.467771 8.313754 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192200 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040864 4.990965 0.000000 35 H 2.835396 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761017 8.544513 5.215982 5.207847 37 H 9.150428 8.404525 9.278449 5.631529 6.818156 38 H 11.044724 9.156197 10.910976 7.022292 8.942661 39 H 9.441127 7.424212 9.518215 5.019144 8.084074 40 H 7.126796 6.495361 7.597743 2.752131 5.630498 41 H 3.369654 5.280609 4.270433 3.172605 4.523829 42 H 3.390749 7.979072 4.876941 6.933497 6.066671 43 H 2.136507 7.995570 4.120278 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644904 2.556493 45 H 4.109436 4.603040 3.785241 2.558525 3.022955 46 H 4.246895 7.426853 6.270561 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062230 7.887433 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312214 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804079 10.085921 7.324334 5.425829 42 H 11.096135 12.249479 13.922040 11.567601 9.485603 43 H 9.734721 11.177349 13.144217 11.543629 9.235730 44 H 6.030624 7.107227 9.061290 8.306278 6.113499 45 H 4.832589 5.528727 7.345065 6.678548 4.606690 46 H 5.807080 6.876327 8.453218 6.377309 4.041498 47 H 5.372214 6.965026 8.864997 7.545764 5.158421 48 H 6.703000 8.111939 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869988 5.981361 4.904992 4.824705 48 H 3.557333 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669019709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000027 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3287 3025. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000078 0.000000692 0.000000391 2 9 0.000000348 0.000001095 0.000000664 3 9 -0.000000423 0.000000325 -0.000000128 4 8 -0.000000098 -0.000000080 -0.000000113 5 7 0.000000637 -0.000000274 0.000000458 6 7 0.000000677 -0.000000522 0.000000164 7 7 0.000001253 -0.000000554 0.000000500 8 7 -0.000000103 0.000000055 -0.000000169 9 7 -0.000000408 -0.000002065 -0.000001147 10 6 0.000000939 -0.000000677 0.000000102 11 6 0.000000873 -0.000000171 0.000000477 12 6 0.000000543 0.000000244 0.000000346 13 6 -0.000000031 0.000000307 0.000000178 14 6 -0.000000179 0.000000614 0.000000157 15 6 -0.000000680 0.000000861 -0.000000017 16 6 -0.000000228 0.000000474 0.000000154 17 6 -0.000000098 0.000000302 0.000000085 18 6 -0.000000170 -0.000000026 -0.000000076 19 6 -0.000000430 -0.000001661 -0.000001030 20 6 -0.000000174 -0.000000480 -0.000000385 21 6 -0.000000052 -0.000000661 -0.000000248 22 6 -0.000000093 -0.000001069 -0.000000517 23 6 -0.000000240 -0.000001343 -0.000000732 24 6 -0.000000436 -0.000001138 -0.000000699 25 6 -0.000000398 -0.000000703 -0.000000586 26 6 -0.000000030 0.000000531 0.000000204 27 6 -0.000000212 0.000000324 0.000000039 28 6 -0.000000309 0.000000572 0.000000040 29 6 -0.000000097 0.000000887 0.000000339 30 6 0.000000076 0.000001084 0.000000580 31 6 0.000000087 0.000000928 0.000000436 32 1 0.000001001 -0.000001152 0.000000104 33 1 0.000000887 0.000000227 0.000000586 34 1 -0.000000168 -0.000000138 -0.000000151 35 1 -0.000000019 0.000000946 0.000000398 36 1 -0.000000001 0.000000286 0.000000118 37 1 0.000000133 -0.000000484 -0.000000117 38 1 0.000000010 -0.000001178 -0.000000509 39 1 -0.000000619 -0.000001321 -0.000000963 40 1 -0.000000499 -0.000000608 -0.000000568 41 1 -0.000000338 0.000000041 -0.000000161 42 1 -0.000000158 0.000001044 0.000000366 43 1 0.000000203 0.000001390 0.000000725 44 1 0.000000655 0.000000468 0.000000623 45 1 0.000000537 0.000000046 0.000000315 46 1 -0.000000781 0.000000535 -0.000000229 47 1 -0.000000779 0.000001040 -0.000000019 48 1 -0.000000687 0.000000984 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000608 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 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= -2.73D-11 DEPred=-1.71D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00307 0.00401 0.00508 Eigenvalues --- 0.00797 0.00944 0.01203 0.01437 0.01627 Eigenvalues --- 0.01798 0.01922 0.02044 0.02068 0.02083 Eigenvalues --- 0.02129 0.02142 0.02165 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02248 0.02253 0.02268 0.02300 0.02398 Eigenvalues --- 0.02486 0.02504 0.03116 0.04639 0.04648 Eigenvalues --- 0.04895 0.05108 0.05456 0.05540 0.05582 Eigenvalues --- 0.05755 0.06017 0.06600 0.06708 0.07149 Eigenvalues --- 0.07426 0.08540 0.08574 0.09878 0.12621 Eigenvalues --- 0.15025 0.15558 0.15809 0.15883 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16108 0.16191 0.16905 0.18465 Eigenvalues --- 0.18934 0.19314 0.20752 0.22004 0.22097 Eigenvalues --- 0.22349 0.22966 0.23033 0.23363 0.23862 Eigenvalues --- 0.23977 0.24546 0.24782 0.24848 0.24973 Eigenvalues --- 0.25066 0.25134 0.25818 0.26157 0.26605 Eigenvalues --- 0.27440 0.29408 0.29439 0.29535 0.31140 Eigenvalues --- 0.32480 0.33471 0.34434 0.34480 0.34520 Eigenvalues --- 0.34583 0.34688 0.34819 0.35314 0.35353 Eigenvalues --- 0.35415 0.35441 0.35475 0.35492 0.35618 Eigenvalues --- 0.35690 0.35967 0.36064 0.36375 0.36946 Eigenvalues --- 0.39741 0.40382 0.40949 0.41817 0.42340 Eigenvalues --- 0.42874 0.44241 0.45361 0.45725 0.46529 Eigenvalues --- 0.46730 0.46822 0.47496 0.47528 0.47908 Eigenvalues --- 0.48030 0.48380 0.49098 0.50854 0.51408 Eigenvalues --- 0.52262 0.53700 0.54108 0.56080 0.59241 Eigenvalues --- 0.63703 0.67584 1.26015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.90515934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90311465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00001 -0.00001 -1.55477 D15 2.58225 -0.00000 0.00000 -0.00001 -0.00001 2.58224 D16 0.54377 -0.00000 0.00000 -0.00001 -0.00001 0.54376 D17 1.55441 -0.00000 0.00000 -0.00002 -0.00002 1.55440 D18 -0.59176 -0.00000 0.00000 -0.00002 -0.00002 -0.59177 D19 -2.63023 -0.00000 0.00000 -0.00002 -0.00002 -2.63025 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-8.639907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993400 10.817136 2.790043 3 9 0 2.391252 9.345359 -0.041546 4 8 0 1.083784 8.428270 4.480475 5 7 0 1.110921 11.214483 5.090746 6 7 0 2.125430 10.941168 5.939231 7 7 0 2.681440 12.650953 4.565652 8 7 0 -0.489314 7.380108 6.492300 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039735 11.827366 5.584471 11 6 0 1.459941 12.231505 4.281589 12 6 0 -0.109708 10.439036 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352520 8.344488 4.379650 15 6 0 -1.369706 7.119357 3.455902 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362929 10.063666 22 6 0 0.820032 5.787085 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265932 5.345734 9.012311 25 6 0 1.325511 5.920984 8.171959 26 6 0 0.071779 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974575 28 6 0 1.302953 9.709535 0.659561 29 6 0 0.339074 10.493221 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997226 11.884336 6.085038 33 1 0 0.802090 12.631978 3.522950 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020669 6.776317 10.485661 38 1 0 0.630848 5.739811 11.979832 39 1 0 3.190900 4.948725 8.607879 40 1 0 1.514020 5.969849 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462182 10.806223 -0.986532 43 1 0 -1.566011 11.471825 0.357066 44 1 0 -0.941687 11.087887 4.836110 45 1 0 -0.251799 10.115169 6.146513 46 1 0 -0.489979 6.497028 3.635541 47 1 0 -2.265062 6.519399 3.637535 48 1 0 -1.371443 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446985 3.884319 5.610107 2.852393 0.000000 6 N 5.938579 5.186283 6.195722 3.086689 1.350502 7 N 7.633003 5.326331 5.677802 4.515618 2.192191 8 N 2.556053 5.270878 7.406147 2.760565 4.384921 9 N 9.349231 12.699509 13.141581 9.011316 10.179039 10 C 7.218845 5.844814 6.183281 4.074114 2.083198 11 C 6.596152 4.018795 5.280784 3.826962 1.345691 12 C 4.088700 3.015402 5.833692 2.422628 1.446306 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715543 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582983 12.242191 7.976690 9.179312 20 C 3.982869 7.642692 9.472002 4.748936 6.060295 21 C 4.699279 8.734449 10.829096 6.071585 7.054045 22 C 6.073834 9.959772 11.624506 6.958524 7.964817 23 C 6.764682 10.225741 11.204226 6.763325 8.012097 24 C 6.297186 9.316372 9.898739 5.606875 7.152268 25 C 4.981853 7.997031 8.962355 4.469001 6.128707 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595394 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715115 31 C 5.611390 1.354436 4.068841 3.688089 3.682703 32 H 8.006537 6.919791 6.823532 4.796578 3.125392 33 H 6.777111 3.412561 5.102248 4.320574 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746254 11.360602 6.574186 7.303841 38 H 6.770122 10.822114 12.673300 7.979556 8.812604 39 H 7.122450 9.755124 9.735624 5.795053 7.480391 40 H 4.926397 7.377026 7.952512 3.622040 5.632717 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994099 6.125427 43 H 7.374141 2.555514 4.510065 5.769501 5.444256 44 H 4.150815 2.316419 6.159254 3.361929 2.072212 45 H 3.497263 3.846014 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471330 2.630654 5.189883 47 H 3.463545 4.388917 6.572895 3.945771 5.962625 48 H 4.611342 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445732 0.000000 9 N 9.194381 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356712 2.087242 12 C 2.434906 3.603320 3.376461 10.049189 3.473855 13 C 3.298020 4.422617 2.970499 10.011734 4.295824 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743617 6.945637 3.172190 10.364941 6.792593 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038449 8.044369 2.306736 7.760535 7.354148 18 C 5.252659 7.378511 1.378669 6.862472 6.560185 19 C 8.261062 10.413450 6.486665 1.163211 9.126784 20 C 5.643295 7.882909 2.462904 5.393125 6.869455 21 C 6.555223 8.806971 3.732661 4.832392 7.736129 22 C 7.280499 9.532294 4.877858 3.510302 8.354870 23 C 7.206974 9.422738 5.089866 2.592215 8.190842 24 C 6.385331 8.562222 4.252119 3.510843 7.372951 25 C 5.552224 7.754771 2.871217 4.833503 6.672256 26 C 4.023643 4.382611 4.427036 11.345404 4.659534 27 C 4.397733 4.502634 5.181923 11.509090 4.787846 28 C 5.483457 5.080326 6.531408 12.822023 5.635278 29 C 6.176067 5.530510 7.208081 13.915276 6.306248 30 C 5.916409 5.428756 6.690540 13.790252 6.208805 31 C 4.909164 4.873859 5.366007 12.571995 5.434688 32 H 2.101058 2.151168 6.370477 9.683260 1.081943 33 H 3.232411 2.149312 6.169838 12.299594 3.147114 34 H 3.262025 5.057116 1.907288 8.163256 4.409800 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908585 8.932522 3.350790 7.717421 8.207712 37 H 6.921990 9.124882 4.073553 5.635897 8.125370 38 H 8.110287 10.341125 5.835953 3.493201 9.152142 39 H 6.645772 8.713407 4.891960 3.494518 7.515287 40 H 5.142741 7.242261 2.525484 5.647382 6.241116 41 H 4.189138 4.576777 4.923734 10.699353 4.595939 42 H 7.123960 6.257387 8.281095 14.916246 7.131942 43 H 6.713337 6.094537 7.452685 14.704769 6.976036 44 H 3.262761 3.955171 4.085980 10.978900 4.118081 45 H 2.525164 4.187268 2.767046 9.223698 3.752559 46 H 5.647808 6.985256 2.990134 9.638226 6.683541 47 H 6.642761 7.932543 3.470415 10.546409 7.752802 48 H 6.086725 6.954826 4.179228 11.326936 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789570 4.817726 3.915582 4.672538 18 C 6.681033 4.387800 4.270130 3.670766 4.346688 19 C 10.394236 8.972030 8.928025 8.919940 9.263371 20 C 7.400216 5.369017 5.282799 4.933538 5.478286 21 C 8.386841 6.411906 6.528336 6.146303 6.769058 22 C 9.268972 7.492020 7.594922 7.344602 7.885187 23 C 9.275347 7.683395 7.629003 7.543365 7.934266 24 C 8.393044 6.839678 6.597895 6.599035 6.872938 25 C 7.414561 5.641184 5.342681 5.237062 5.562507 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770111 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643385 33 H 1.081055 2.858711 3.601431 4.874305 5.925384 34 H 4.414065 2.665861 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154239 36 H 8.131685 5.747489 5.877018 4.951739 5.671660 37 H 8.625717 6.564958 6.820695 6.312895 7.046773 38 H 10.104079 8.352782 8.556478 8.275316 8.863563 39 H 8.645917 7.296835 6.939021 7.074728 7.214820 40 H 6.869146 5.155122 4.627040 4.613640 4.791251 41 H 4.047169 3.828714 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701134 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907272 9.546596 30 C 5.875444 8.224443 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491722 7.770022 32 H 6.777425 7.956291 7.073800 8.928097 7.173413 33 H 5.731558 7.623404 7.225593 11.307020 8.092835 34 H 2.423436 4.173218 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627274 9.876285 44 H 3.379930 5.139738 5.008941 9.885372 6.130801 45 H 2.556608 3.927222 3.540232 8.132843 4.485812 46 H 2.766990 4.796157 4.187602 8.573792 5.083956 47 H 2.690425 4.482098 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031162 7.922442 6.712284 27 C 8.698169 9.605366 9.359122 8.136812 7.052804 28 C 10.081419 10.988587 10.717536 9.473042 8.413664 29 C 10.846767 11.853614 11.708623 10.518435 9.377623 30 C 10.332337 11.439339 11.457361 10.361726 9.131680 31 C 8.978984 10.109988 10.189820 9.146864 7.884983 32 H 7.949178 8.401128 8.133639 7.370185 6.859655 33 H 9.105762 10.072920 10.137735 9.239333 8.180751 34 H 5.103196 5.998818 5.846318 4.729864 3.535681 35 H 6.804422 8.074366 8.403194 7.546274 6.171285 36 H 2.932186 4.252796 5.275710 5.288999 4.291962 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388798 6.406116 42 H 11.923833 12.919576 12.745510 11.534614 10.415798 43 H 11.065135 12.224334 12.325103 11.275019 10.012257 44 H 7.095303 8.254035 8.567339 7.791136 6.554766 45 H 5.426172 6.526809 6.825730 6.107314 4.917471 46 H 6.440708 7.428296 7.307535 6.150625 4.920053 47 H 6.779489 7.936278 8.091795 7.127104 5.814750 48 H 7.831960 8.934997 8.935014 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627699 5.616333 6.436199 7.197895 7.207491 33 H 3.174464 3.708077 4.121957 4.109838 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340735 9.143902 10.514524 11.166449 10.527530 38 H 10.055705 10.629360 12.014947 12.850709 12.390325 39 H 8.144592 8.173931 9.455443 10.593014 10.578306 40 H 5.893388 6.117250 7.455109 8.467749 8.313733 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436454 5.219781 47 H 4.007327 4.726412 5.637023 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990948 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860976 8.761010 8.544533 5.215983 5.207847 37 H 9.150450 8.404559 9.278499 5.631546 6.818164 38 H 11.044739 9.156216 10.911010 7.022304 8.942666 39 H 9.441108 7.424122 9.518156 5.019124 8.084069 40 H 7.126775 6.495276 7.597681 2.752100 5.630491 41 H 3.369654 5.280622 4.270401 3.172604 4.523829 42 H 3.390749 7.979096 4.876921 6.933497 6.066673 43 H 2.136507 7.995588 4.120277 6.556898 4.579150 44 H 2.813146 5.156259 2.673830 3.644905 2.556496 45 H 4.109435 4.603036 3.785246 2.558527 3.022950 46 H 4.246892 7.426852 6.270545 2.645874 3.063030 47 H 4.426081 8.601690 6.839896 3.874086 2.512167 48 H 3.062227 7.887439 5.749498 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804096 10.085933 7.324310 5.425801 42 H 11.096136 12.249498 13.922054 11.567580 9.485582 43 H 9.734725 11.177371 13.144233 11.543610 9.235711 44 H 6.030640 7.107271 9.061321 8.306252 6.113468 45 H 4.832599 5.528770 7.345096 6.678521 4.606654 46 H 5.807075 6.876320 8.453214 6.377324 4.041517 47 H 5.372206 6.965009 8.864986 7.545784 5.158446 48 H 6.702995 8.111936 9.924032 8.087222 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538614 0.000000 45 H 4.566528 7.201921 6.089775 1.771802 0.000000 46 H 3.494512 6.390566 6.054325 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557333 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671065459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000018 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3152 1521. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000064 0.000000738 0.000000299 2 9 0.000000313 0.000001098 0.000000663 3 9 -0.000000452 0.000000347 -0.000000130 4 8 -0.000000161 -0.000000028 -0.000000196 5 7 0.000000802 -0.000000016 0.000000272 6 7 0.000000800 -0.000000649 0.000000235 7 7 0.000000893 -0.000000467 0.000000247 8 7 -0.000000287 0.000000073 -0.000000047 9 7 -0.000000432 -0.000002052 -0.000001167 10 6 0.000000908 -0.000000918 0.000000324 11 6 0.000000866 -0.000000102 0.000000511 12 6 0.000000520 0.000000103 0.000000361 13 6 0.000000096 0.000000416 0.000000146 14 6 -0.000000191 0.000000610 0.000000196 15 6 -0.000000630 0.000000802 -0.000000016 16 6 -0.000000060 0.000000436 0.000000108 17 6 0.000000029 0.000000302 0.000000061 18 6 -0.000000089 -0.000000104 -0.000000053 19 6 -0.000000279 -0.000001766 -0.000000898 20 6 -0.000000203 -0.000000459 -0.000000314 21 6 -0.000000025 -0.000000633 -0.000000377 22 6 -0.000000080 -0.000001034 -0.000000531 23 6 -0.000000385 -0.000001261 -0.000000765 24 6 -0.000000500 -0.000001129 -0.000000844 25 6 -0.000000396 -0.000000754 -0.000000520 26 6 0.000000006 0.000000518 0.000000229 27 6 -0.000000210 0.000000345 0.000000012 28 6 -0.000000269 0.000000507 0.000000129 29 6 -0.000000106 0.000000917 0.000000304 30 6 0.000000078 0.000001100 0.000000516 31 6 0.000000105 0.000000920 0.000000492 32 1 0.000001067 -0.000001125 0.000000118 33 1 0.000000961 0.000000177 0.000000677 34 1 -0.000000195 -0.000000160 -0.000000081 35 1 -0.000000042 0.000000956 0.000000387 36 1 0.000000037 0.000000268 0.000000164 37 1 0.000000126 -0.000000439 -0.000000120 38 1 0.000000034 -0.000001171 -0.000000497 39 1 -0.000000620 -0.000001348 -0.000000941 40 1 -0.000000528 -0.000000620 -0.000000574 41 1 -0.000000345 0.000000061 -0.000000185 42 1 -0.000000154 0.000001040 0.000000366 43 1 0.000000192 0.000001392 0.000000730 44 1 0.000000644 0.000000462 0.000000563 45 1 0.000000528 0.000000071 0.000000363 46 1 -0.000000809 0.000000548 -0.000000241 47 1 -0.000000802 0.000001031 -0.000000014 48 1 -0.000000691 0.000000998 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000031 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= 3.14D-11 DEPred=-8.64D-12 R=-3.63D+00 Trust test=-3.63D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00189 0.00265 0.00304 0.00397 0.00489 Eigenvalues --- 0.00802 0.00947 0.01215 0.01433 0.01629 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02079 Eigenvalues --- 0.02129 0.02142 0.02166 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02248 0.02254 0.02268 0.02300 0.02398 Eigenvalues --- 0.02486 0.02504 0.03123 0.04640 0.04650 Eigenvalues --- 0.04916 0.05109 0.05449 0.05539 0.05583 Eigenvalues --- 0.05734 0.06028 0.06613 0.06707 0.07143 Eigenvalues --- 0.07422 0.08545 0.08573 0.09884 0.12622 Eigenvalues --- 0.15036 0.15569 0.15813 0.15886 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16109 0.16187 0.16899 0.18501 Eigenvalues --- 0.18982 0.19313 0.20766 0.22011 0.22139 Eigenvalues --- 0.22370 0.22965 0.23072 0.23354 0.23867 Eigenvalues --- 0.23973 0.24550 0.24783 0.24851 0.24970 Eigenvalues --- 0.25068 0.25136 0.25817 0.26140 0.26614 Eigenvalues --- 0.27447 0.29401 0.29428 0.29530 0.31136 Eigenvalues --- 0.32485 0.33454 0.34452 0.34518 0.34530 Eigenvalues --- 0.34667 0.34690 0.34833 0.35317 0.35358 Eigenvalues --- 0.35415 0.35441 0.35475 0.35492 0.35625 Eigenvalues --- 0.35692 0.35966 0.36054 0.36446 0.36939 Eigenvalues --- 0.39740 0.40408 0.40986 0.41824 0.42341 Eigenvalues --- 0.42888 0.44233 0.45363 0.45753 0.46526 Eigenvalues --- 0.46738 0.46823 0.47487 0.47548 0.47901 Eigenvalues --- 0.48031 0.48361 0.49099 0.50811 0.51424 Eigenvalues --- 0.52310 0.53699 0.54108 0.56056 0.59273 Eigenvalues --- 0.63689 0.67856 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.67311453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89178498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 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=-7.084208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391261 9.345369 -0.041542 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110915 11.214486 5.090746 6 7 0 2.125433 10.941170 5.939219 7 7 0 2.681418 12.650975 4.565655 8 7 0 -0.489313 7.380102 6.492297 9 7 0 3.766263 4.199823 11.972366 10 6 0 3.039728 11.827378 5.584461 11 6 0 1.459919 12.231521 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681878 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110557 6.362958 10.063669 22 6 0 0.820045 5.787112 10.912868 23 6 0 2.016337 5.273737 10.389948 24 6 0 2.265915 5.345696 9.012307 25 6 0 1.325495 5.920950 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302959 9.709541 0.659564 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884351 6.085019 33 1 0 0.802058 12.631998 3.522970 34 1 0 0.898581 7.980669 5.330049 35 1 0 -2.210882 8.979389 4.143954 36 1 0 -2.733837 7.070017 8.960850 37 1 0 -1.020641 6.776375 10.485666 38 1 0 0.630872 5.739863 11.979839 39 1 0 3.190870 4.948661 8.607873 40 1 0 1.513994 5.969791 7.105393 41 1 0 1.960973 8.672120 2.421674 42 1 0 0.462188 10.806228 -0.986529 43 1 0 -1.566009 11.471823 0.357067 44 1 0 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6.346354 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734438 10.829089 6.071575 7.054026 22 C 6.073834 9.959762 11.624501 6.958516 7.964804 23 C 6.764681 10.225740 11.204229 6.763326 8.012105 24 C 6.297185 9.316380 9.898752 5.606886 7.152298 25 C 4.981851 7.997039 8.962368 4.469015 6.128737 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624381 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611386 1.354436 4.068841 3.688089 3.682698 32 H 8.006539 6.919783 6.823511 4.796579 3.125392 33 H 6.777093 3.412552 5.102278 4.320593 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851018 37 H 4.423467 8.746233 11.360586 6.574168 7.303802 38 H 6.770123 10.822099 12.673289 7.979543 8.812579 39 H 7.122448 9.755139 9.735645 5.795073 7.480438 40 H 4.926394 7.377043 7.952535 3.622069 5.632770 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444250 44 H 4.150800 2.316420 6.159256 3.361929 2.072212 45 H 3.497256 3.846017 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463553 4.388917 6.572897 3.945769 5.962625 48 H 4.611347 3.467551 4.882062 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445742 0.000000 9 N 9.194397 11.289740 7.632513 0.000000 10 C 1.321800 1.358184 5.749484 9.975610 0.000000 11 C 2.203547 1.322380 5.676527 11.356729 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970499 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172188 10.364937 6.792593 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038451 8.044364 2.306736 7.760533 7.354149 18 C 5.252666 7.378515 1.378669 6.862472 6.560192 19 C 8.261078 10.413474 6.486665 1.163211 9.126809 20 C 5.643304 7.882919 2.462904 5.393125 6.869468 21 C 6.555209 8.806955 3.732658 4.832392 7.736116 22 C 7.280490 9.532285 4.877856 3.510303 8.354863 23 C 7.206989 9.422758 5.089865 2.592215 8.190864 24 C 6.385368 8.562270 4.252121 3.510843 7.373000 25 C 5.552263 7.754816 2.871219 4.833503 6.672302 26 C 4.023632 4.382611 4.427037 11.345405 4.659526 27 C 4.397718 4.502638 5.181924 11.509093 4.787836 28 C 5.483441 5.080327 6.531409 12.822026 5.635265 29 C 6.176052 5.530505 7.208082 13.915278 6.306233 30 C 5.916397 5.428748 6.690540 13.790254 6.208792 31 C 4.909155 4.873853 5.366007 12.571996 5.434678 32 H 2.101058 2.151169 6.370490 9.683293 1.081943 33 H 3.232411 2.149312 6.169843 12.299609 3.147114 34 H 3.262027 5.057130 1.907289 8.163258 4.409808 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908588 8.932515 3.350790 7.717418 8.207713 37 H 6.921957 9.124840 4.073548 5.635898 8.125334 38 H 8.110265 10.341100 5.835950 3.493201 9.152120 39 H 6.645828 8.713479 4.891963 3.494518 7.515358 40 H 5.142803 7.242332 2.525490 5.647382 6.241188 41 H 4.189123 4.576787 4.923737 10.699356 4.595932 42 H 7.123944 6.257381 8.281096 14.916249 7.131927 43 H 6.713327 6.094526 7.452685 14.704771 6.976022 44 H 3.262763 3.955167 4.085976 10.978900 4.118081 45 H 2.525169 4.187267 2.767046 9.223697 3.752562 46 H 5.647805 6.985265 2.990131 9.638221 6.683542 47 H 6.642760 7.932547 3.470413 10.546404 7.752804 48 H 6.086719 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214525 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387795 4.270128 3.670766 4.346688 19 C 10.394251 8.972031 8.928026 8.919939 9.263367 20 C 7.400220 5.369014 5.282798 4.933538 5.478284 21 C 8.386821 6.411885 6.528325 6.146300 6.769060 22 C 9.268958 7.492003 7.594913 7.344598 7.885188 23 C 9.275359 7.683395 7.629003 7.543365 7.934263 24 C 8.393081 6.839694 6.597905 6.599037 6.872931 25 C 7.414597 5.641201 5.342693 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414078 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747480 5.877015 4.951739 5.671665 37 H 8.625674 6.564923 6.820674 6.312888 7.046778 38 H 10.104052 8.352757 8.556465 8.275311 8.863566 39 H 8.645975 7.296862 6.939039 7.074732 7.214810 40 H 6.869207 5.155156 4.627064 4.613645 4.791238 41 H 4.047185 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013514 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777432 7.956297 7.073812 8.928129 7.173430 33 H 5.731556 7.623390 7.225590 11.307033 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379923 5.139724 5.008931 9.885370 6.130794 45 H 2.556607 3.927213 3.540226 8.132841 4.485806 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395358 9.435847 5.582044 48 H 3.436361 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077371 9.031162 7.922453 6.712295 27 C 8.698161 9.605359 9.359124 8.136823 7.052816 28 C 10.081411 10.988580 10.717539 9.473053 8.413676 29 C 10.846758 11.853606 11.708625 10.518445 9.377634 30 C 10.332327 11.439331 11.457362 10.361735 9.131690 31 C 8.978973 10.109979 10.189821 9.146874 7.884993 32 H 7.949170 8.401126 8.133667 7.370241 6.859707 33 H 9.105739 10.072903 10.137744 9.239366 8.180783 34 H 5.103187 5.998811 5.846318 4.729874 3.535694 35 H 6.804418 8.074363 8.403194 7.546276 6.171289 36 H 2.932190 4.252798 5.275707 5.288993 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388811 6.406129 42 H 11.923824 12.919569 12.745512 11.534625 10.415809 43 H 11.065124 12.224325 12.325103 11.275028 10.012266 44 H 7.095279 8.254016 8.567336 7.791148 6.554779 45 H 5.426149 6.526790 6.825727 6.107327 4.917487 46 H 6.440711 7.428297 7.307531 6.150615 4.920043 47 H 6.779497 7.936283 8.091791 7.127092 5.814737 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627689 5.616319 6.436180 7.197876 7.207475 33 H 3.174480 3.708103 4.121984 4.109857 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340716 9.143885 10.514507 11.166431 10.527510 38 H 10.055692 10.629347 12.014935 12.850697 12.390311 39 H 8.144610 8.173951 9.455463 10.593032 10.578324 40 H 5.893410 6.117274 7.455131 8.467769 8.313752 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324186 3.653421 4.731945 5.436458 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192200 3.926338 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471664 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040862 4.990963 0.000000 35 H 2.835396 7.123701 4.775457 3.474625 0.000000 36 H 7.860973 8.761015 8.544514 5.215982 5.207847 37 H 9.150430 8.404527 9.278453 5.631530 6.818157 38 H 11.044725 9.156198 10.910979 7.022293 8.942661 39 H 9.441125 7.424203 9.518210 5.019142 8.084074 40 H 7.126794 6.495353 7.597737 2.752128 5.630497 41 H 3.369654 5.280610 4.270430 3.172605 4.523829 42 H 3.390749 7.979074 4.876939 6.933497 6.066671 43 H 2.136507 7.995572 4.120278 6.556898 4.579148 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022954 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062229 7.887434 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804081 10.085922 7.324332 5.425826 42 H 11.096135 12.249481 13.922041 11.567599 9.485601 43 H 9.734721 11.177351 13.144219 11.543627 9.235728 44 H 6.030625 7.107231 9.061293 8.306275 6.113496 45 H 4.832590 5.528731 7.345068 6.678545 4.606687 46 H 5.807079 6.876326 8.453218 6.377310 4.041499 47 H 5.372213 6.965024 8.864996 7.545766 5.158423 48 H 6.703000 8.111939 9.924033 8.087214 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494515 6.390570 6.054328 4.766694 4.410515 47 H 4.896104 6.869988 5.981361 4.904993 4.824705 48 H 3.557333 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669425981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2996 944. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1352 736. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000028 0.000000703 0.000000366 2 9 0.000000339 0.000001100 0.000000665 3 9 -0.000000428 0.000000326 -0.000000128 4 8 -0.000000121 -0.000000069 -0.000000102 5 7 0.000000677 -0.000000267 0.000000458 6 7 0.000000656 -0.000000487 0.000000107 7 7 0.000001241 -0.000000497 0.000000441 8 7 -0.000000168 0.000000061 -0.000000118 9 7 -0.000000460 -0.000002031 -0.000001193 10 6 0.000000941 -0.000000757 0.000000189 11 6 0.000000852 -0.000000210 0.000000503 12 6 0.000000548 0.000000237 0.000000366 13 6 -0.000000009 0.000000324 0.000000173 14 6 -0.000000188 0.000000636 0.000000154 15 6 -0.000000662 0.000000846 -0.000000021 16 6 -0.000000144 0.000000450 0.000000162 17 6 -0.000000060 0.000000279 0.000000117 18 6 -0.000000140 -0.000000018 -0.000000142 19 6 -0.000000178 -0.000001823 -0.000000803 20 6 -0.000000187 -0.000000485 -0.000000353 21 6 -0.000000058 -0.000000647 -0.000000308 22 6 -0.000000233 -0.000001007 -0.000000470 23 6 -0.000000337 -0.000001280 -0.000000808 24 6 -0.000000421 -0.000001122 -0.000000874 25 6 -0.000000441 -0.000000689 -0.000000583 26 6 -0.000000031 0.000000528 0.000000213 27 6 -0.000000220 0.000000330 0.000000038 28 6 -0.000000294 0.000000557 0.000000052 29 6 -0.000000108 0.000000895 0.000000334 30 6 0.000000072 0.000001089 0.000000569 31 6 0.000000105 0.000000919 0.000000446 32 1 0.000001010 -0.000001138 0.000000098 33 1 0.000000896 0.000000222 0.000000583 34 1 -0.000000164 -0.000000140 -0.000000161 35 1 -0.000000027 0.000000943 0.000000397 36 1 0.000000006 0.000000286 0.000000118 37 1 0.000000138 -0.000000493 -0.000000119 38 1 0.000000022 -0.000001198 -0.000000482 39 1 -0.000000587 -0.000001326 -0.000000949 40 1 -0.000000495 -0.000000600 -0.000000556 41 1 -0.000000334 0.000000041 -0.000000169 42 1 -0.000000157 0.000001043 0.000000366 43 1 0.000000205 0.000001391 0.000000725 44 1 0.000000648 0.000000468 0.000000613 45 1 0.000000532 0.000000048 0.000000312 46 1 -0.000000790 0.000000536 -0.000000231 47 1 -0.000000787 0.000001039 -0.000000015 48 1 -0.000000689 0.000000987 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000039 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= -1.91D-11 DEPred=-7.08D-12 R= 2.70D+00 Trust test= 2.70D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00190 0.00256 0.00308 0.00399 0.00517 Eigenvalues --- 0.00796 0.00943 0.01197 0.01435 0.01628 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02075 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02248 0.02253 0.02268 0.02300 0.02395 Eigenvalues --- 0.02486 0.02504 0.03119 0.04639 0.04646 Eigenvalues --- 0.04888 0.05106 0.05455 0.05540 0.05581 Eigenvalues --- 0.05763 0.06013 0.06594 0.06706 0.07146 Eigenvalues --- 0.07422 0.08541 0.08577 0.09872 0.12624 Eigenvalues --- 0.15041 0.15557 0.15805 0.15888 0.15956 Eigenvalues --- 0.15994 0.15999 0.16001 0.16003 0.16015 Eigenvalues --- 0.16018 0.16109 0.16191 0.16910 0.18453 Eigenvalues --- 0.18955 0.19318 0.20755 0.22005 0.22085 Eigenvalues --- 0.22323 0.22964 0.23050 0.23364 0.23876 Eigenvalues --- 0.23969 0.24541 0.24780 0.24849 0.24971 Eigenvalues --- 0.25067 0.25139 0.25822 0.26143 0.26617 Eigenvalues --- 0.27444 0.29407 0.29434 0.29529 0.31140 Eigenvalues --- 0.32476 0.33465 0.34451 0.34514 0.34520 Eigenvalues --- 0.34609 0.34688 0.34830 0.35315 0.35352 Eigenvalues --- 0.35415 0.35442 0.35476 0.35491 0.35619 Eigenvalues --- 0.35690 0.35967 0.36063 0.36411 0.36950 Eigenvalues --- 0.39676 0.40402 0.41037 0.41839 0.42335 Eigenvalues --- 0.42873 0.44217 0.45363 0.45649 0.46512 Eigenvalues --- 0.46715 0.46821 0.47497 0.47539 0.47892 Eigenvalues --- 0.48023 0.48385 0.49080 0.50807 0.51339 Eigenvalues --- 0.52267 0.53691 0.54102 0.56065 0.59255 Eigenvalues --- 0.63706 0.67853 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.05835995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90341706D-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 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11218 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 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2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14157 D30 0.92938 -0.00000 0.00000 -0.00001 -0.00001 0.92937 D31 3.04390 -0.00000 0.00000 -0.00001 -0.00001 3.04389 D32 -1.12513 -0.00000 0.00000 -0.00001 -0.00001 -1.12514 D33 3.05776 -0.00000 0.00000 -0.00001 -0.00001 3.05776 D34 -1.11090 -0.00000 0.00000 -0.00001 -0.00001 -1.11091 D35 1.00325 -0.00000 0.00000 -0.00001 -0.00001 1.00325 D36 -1.13861 -0.00000 0.00000 -0.00001 -0.00001 -1.13861 D37 0.97591 0.00000 0.00000 -0.00001 -0.00001 0.97591 D38 3.09007 -0.00000 0.00000 -0.00001 -0.00001 3.09006 D39 -1.05801 0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 -0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11580 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 0.00000 0.00000 -0.00000 -0.00000 1.02639 D45 1.00835 -0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D47 -1.08106 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000028 0.000004 NO Predicted change in Energy=-1.394508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699206 2 9 0 -1.993400 10.817139 2.790043 3 9 0 2.391248 9.345354 -0.041549 4 8 0 1.083783 8.428272 4.480475 5 7 0 1.110924 11.214482 5.090746 6 7 0 2.125429 10.941169 5.939235 7 7 0 2.681449 12.650945 4.565650 8 7 0 -0.489314 7.380110 6.492301 9 7 0 3.766272 4.199839 11.972366 10 6 0 3.039738 11.827362 5.584474 11 6 0 1.459949 12.231499 4.281585 12 6 0 -0.109708 10.439039 5.114132 13 6 0 -0.053206 9.196324 4.182530 14 6 0 -1.352521 8.344490 4.379652 15 6 0 -1.369708 7.119359 3.455904 16 6 0 -1.475291 7.895663 5.810219 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030416 7.772159 19 6 0 2.981168 4.681890 11.262227 20 6 0 0.123650 6.433703 8.681932 21 6 0 -0.110578 6.362916 10.063665 22 6 0 0.820026 5.787073 10.912863 23 6 0 2.016342 5.273746 10.389948 24 6 0 2.265939 5.345748 9.012313 25 6 0 1.325517 5.920998 8.171961 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284857 1.974574 28 6 0 1.302950 9.709532 0.659560 29 6 0 0.339071 10.493219 0.044141 30 6 0 -0.779467 10.860588 0.785689 31 6 0 -0.891988 10.436123 2.099959 32 1 0 3.997227 11.884332 6.085044 33 1 0 0.802102 12.631971 3.522942 34 1 0 0.898577 7.980674 5.330049 35 1 0 -2.210885 8.979399 4.143960 36 1 0 -2.733842 7.070007 8.960848 37 1 0 -1.020680 6.776294 10.485659 38 1 0 0.630838 5.739789 11.979830 39 1 0 3.190912 4.948751 8.607882 40 1 0 1.514032 5.969873 7.105404 41 1 0 1.960963 8.672112 2.421671 42 1 0 0.462179 10.806219 -0.986534 43 1 0 -1.566012 11.471825 0.357066 44 1 0 -0.941684 11.087890 4.836108 45 1 0 -0.251799 10.115172 6.146512 46 1 0 -0.489983 6.497029 3.635542 47 1 0 -2.265065 6.519402 3.637537 48 1 0 -1.371447 7.427342 2.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446988 3.884320 5.610109 2.852391 0.000000 6 N 5.938579 5.186285 6.195729 3.086691 1.350502 7 N 7.633006 5.326335 5.677802 4.515614 2.192191 8 N 2.556053 5.270878 7.406146 2.760565 4.384920 9 N 9.349232 12.699510 13.141582 9.011317 10.179037 10 C 7.218846 5.844816 6.183287 4.074112 2.083198 11 C 6.596156 4.018798 5.280780 3.826957 1.345691 12 C 4.088704 3.015401 5.833692 2.422628 1.446306 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597501 2.963548 5.059276 16 C 1.737233 4.233784 7.162047 2.932703 4.268572 17 C 1.714640 6.346361 9.526144 4.977155 5.927504 18 C 2.543228 6.358950 8.775519 4.072238 5.347597 19 C 8.188874 11.582983 12.242191 7.976691 9.179311 20 C 3.982869 7.642693 9.472002 4.748936 6.060294 21 C 4.699278 8.734454 10.829100 6.071589 7.054054 22 C 6.073834 9.959776 11.624510 6.958528 7.964825 23 C 6.764683 10.225742 11.204226 6.763325 8.012095 24 C 6.297187 9.316369 9.898735 5.606870 7.152257 25 C 4.981854 7.997028 8.962351 4.468996 6.128695 26 C 5.267953 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666056 28 C 7.595395 4.078195 1.344831 4.035971 4.683712 29 C 7.844043 3.617364 2.352949 4.949714 5.155987 30 C 6.931761 2.343705 3.610221 4.799928 4.715117 31 C 5.611391 1.354436 4.068841 3.688089 3.682704 32 H 8.006537 6.919794 6.823542 4.796577 3.125392 33 H 6.777118 3.412563 5.102238 4.320567 2.136037 34 H 4.099455 4.781286 5.739728 0.977968 3.249596 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257278 10.605984 6.040934 6.851028 37 H 4.423465 8.746263 11.360608 6.574194 7.303857 38 H 6.770121 10.822120 12.673305 7.979562 8.812617 39 H 7.122451 9.755118 9.735617 5.795045 7.480374 40 H 4.926398 7.377019 7.952504 3.622029 5.632697 41 H 6.561016 4.513738 2.589565 2.251129 3.782880 42 H 8.877505 4.504722 2.597775 5.994099 6.125429 43 H 7.374142 2.555514 4.510065 5.769501 5.444258 44 H 4.150821 2.316419 6.159254 3.361929 2.072213 45 H 3.497266 3.846013 6.772770 2.721230 2.044538 46 H 4.208524 4.651718 5.471328 2.630655 5.189882 47 H 3.463541 4.388917 6.572893 3.945771 5.962624 48 H 4.611340 3.467548 4.882059 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445729 0.000000 9 N 9.194377 11.289707 7.632513 0.000000 10 C 1.321800 1.358184 5.749470 9.975576 0.000000 11 C 2.203547 1.322380 5.676519 11.356708 2.087242 12 C 2.434906 3.603320 3.376462 10.049190 3.473855 13 C 3.298021 4.422615 2.970499 10.011735 4.295825 14 C 4.612069 5.903649 2.477588 10.051343 5.733579 15 C 5.743618 6.945636 3.172191 10.364943 6.792593 16 C 4.717725 6.437402 1.305059 8.894108 5.991219 17 C 6.038448 8.044371 2.306736 7.760535 7.354148 18 C 5.252658 7.378510 1.378669 6.862473 6.560182 19 C 8.261059 10.413444 6.486666 1.163211 9.126777 20 C 5.643292 7.882906 2.462904 5.393126 6.869452 21 C 6.555230 8.806979 3.732662 4.832392 7.736136 22 C 7.280504 9.532300 4.877859 3.510303 8.354875 23 C 7.206971 9.422733 5.089866 2.592215 8.190836 24 C 6.385317 8.562206 4.252118 3.510844 7.372934 25 C 5.552210 7.754755 2.871216 4.833503 6.672239 26 C 4.023647 4.382611 4.427036 11.345404 4.659537 27 C 4.397739 4.502633 5.181923 11.509091 4.787850 28 C 5.483464 5.080326 6.531408 12.822023 5.635284 29 C 6.176073 5.530512 7.208081 13.915276 6.306254 30 C 5.916414 5.428759 6.690540 13.790253 6.208810 31 C 4.909168 4.873862 5.366007 12.571996 5.434691 32 H 2.101058 2.151169 6.370473 9.683251 1.081943 33 H 3.232411 2.149312 6.169837 12.299590 3.147114 34 H 3.262024 5.057111 1.907288 8.163257 4.409797 35 H 5.086765 6.131314 3.322083 10.947810 6.144511 36 H 6.908585 8.932526 3.350790 7.717422 8.207713 37 H 6.922005 9.124900 4.073555 5.635897 8.125386 38 H 8.110298 10.341138 5.835954 3.493201 9.152153 39 H 6.645751 8.713381 4.891958 3.494519 7.515261 40 H 5.142717 7.242234 2.525482 5.647382 6.241089 41 H 4.189144 4.576775 4.923734 10.699353 4.595942 42 H 7.123966 6.257390 8.281095 14.916246 7.131949 43 H 6.713341 6.094541 7.452685 14.704770 6.976041 44 H 3.262760 3.955172 4.085982 10.978902 4.118081 45 H 2.525163 4.187268 2.767047 9.223700 3.752558 46 H 5.647810 6.985253 2.990135 9.638228 6.683540 47 H 6.642761 7.932542 3.470416 10.546411 7.752802 48 H 6.086727 6.954825 4.179229 11.326938 6.993702 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798796 2.543851 1.566109 0.000000 15 C 5.901075 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214538 4.789574 4.817727 3.915581 4.672536 18 C 6.681034 4.387802 4.270131 3.670766 4.346687 19 C 10.394232 8.972031 8.928026 8.919941 9.263372 20 C 7.400215 5.369019 5.282799 4.933538 5.478286 21 C 8.386850 6.411915 6.528341 6.146305 6.769056 22 C 9.268979 7.492027 7.594926 7.344603 7.885187 23 C 9.275344 7.683396 7.629003 7.543366 7.934267 24 C 8.393031 6.839672 6.597891 6.599035 6.872941 25 C 7.414548 5.641177 5.342677 5.237061 5.562509 26 C 3.319217 2.518462 1.525002 2.538021 2.997933 27 C 3.752171 3.588007 2.534612 3.622774 3.664308 28 C 4.416337 4.729799 3.809706 4.770110 4.655280 29 C 4.715286 5.090103 4.354547 5.125932 5.093425 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220245 6.637669 7.643386 33 H 1.081055 2.858712 3.601427 4.874304 5.925381 34 H 4.414061 2.665861 1.923668 2.470437 3.065845 35 H 4.906131 2.736189 2.168900 1.093366 2.154239 36 H 8.131690 5.747493 5.877020 4.951738 5.671658 37 H 8.625736 6.564973 6.820703 6.312898 7.046770 38 H 10.104093 8.352793 8.556485 8.275318 8.863561 39 H 8.645895 7.296824 6.939015 7.074727 7.214824 40 H 6.869123 5.155108 4.627031 4.613638 4.791256 41 H 4.047164 3.828715 2.726224 3.862668 3.817597 42 H 5.547977 6.138404 5.438438 6.176504 6.056732 43 H 5.013522 5.081058 4.701134 5.099706 5.346521 44 H 2.717201 1.091096 2.189654 2.811296 4.223435 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091285 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515004 2.171271 1.092979 48 H 5.882934 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774380 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452422 2.425325 25 C 4.161928 3.764119 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550309 10.519608 7.365542 28 C 6.126829 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992566 8.553403 12.907272 9.546597 30 C 5.875445 8.224445 7.967943 12.730928 9.097448 31 C 4.534337 6.862813 6.616153 11.491723 7.770023 32 H 6.777423 7.956289 7.073797 8.928089 7.173408 33 H 5.731559 7.623410 7.225595 11.307017 8.092836 34 H 2.423435 4.173219 3.158108 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491721 1.080603 2.216027 6.607631 2.940738 37 H 4.829015 2.741436 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627274 9.876286 44 H 3.379933 5.139744 5.008944 9.885373 6.130804 45 H 2.556608 3.927226 3.540235 8.132845 4.485814 46 H 2.766990 4.796155 4.187602 8.573794 5.083956 47 H 2.690425 4.482095 4.395356 9.435852 5.582045 48 H 3.436361 5.706848 5.403198 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036428 9.077383 9.031162 7.922439 6.712280 27 C 8.698173 9.605370 9.359123 8.136808 7.052799 28 C 10.081423 10.988591 10.717537 9.473038 8.413660 29 C 10.846771 11.853617 11.708624 10.518431 9.377619 30 C 10.332342 11.439343 11.457362 10.361722 9.131676 31 C 8.978988 10.109992 10.189821 9.146861 7.884979 32 H 7.949183 8.401131 8.133631 7.370166 6.859636 33 H 9.105772 10.072928 10.137733 9.239321 8.180739 34 H 5.103200 5.998822 5.846318 4.729860 3.535676 35 H 6.804423 8.074368 8.403195 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247650 9.040217 8.662875 7.388794 6.406111 42 H 11.923837 12.919579 12.745511 11.534611 10.415795 43 H 11.065139 12.224338 12.325104 11.275016 10.012253 44 H 7.095313 8.254043 8.567341 7.791131 6.554761 45 H 5.426182 6.526818 6.825732 6.107309 4.917465 46 H 6.440707 7.428295 7.307537 6.150628 4.920056 47 H 6.779485 7.936275 8.091796 7.127109 5.814755 48 H 7.831959 8.934996 8.935015 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627703 5.616339 6.436208 7.197903 7.207498 33 H 3.174458 3.708068 4.121948 4.109832 3.623770 34 H 3.195852 3.611654 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106801 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340743 9.143909 10.514531 11.166457 10.527537 38 H 10.055711 10.629365 12.014953 12.850715 12.390331 39 H 8.144585 8.173923 9.455436 10.593007 10.578300 40 H 5.893379 6.117241 7.455100 8.467741 8.313725 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937795 4.995690 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324183 3.653416 4.731939 5.436453 5.219780 47 H 4.007326 4.726411 5.637021 5.956949 5.402400 48 H 2.666401 3.192198 3.926334 4.232134 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471680 0.000000 33 H 3.117142 4.163190 0.000000 34 H 4.434957 5.040853 4.990942 0.000000 35 H 2.835397 7.123700 4.775462 3.474625 0.000000 36 H 7.860977 8.761009 8.544540 5.215984 5.207847 37 H 9.150458 8.404574 9.278519 5.631553 6.818167 38 H 11.044745 9.156226 10.911024 7.022309 8.942668 39 H 9.441102 7.424093 9.518135 5.019118 8.084067 40 H 7.126767 6.495247 7.597660 2.752089 5.630489 41 H 3.369654 5.280628 4.270391 3.172604 4.523829 42 H 3.390749 7.979105 4.876914 6.933497 6.066673 43 H 2.136507 7.995594 4.120276 6.556897 4.579151 44 H 2.813145 5.156259 2.673833 3.644906 2.556497 45 H 4.109434 4.603035 3.785248 2.558527 3.022948 46 H 4.246891 7.426853 6.270539 2.645875 3.063030 47 H 4.426081 8.601690 6.839893 3.874086 2.512167 48 H 3.062226 7.887441 5.749494 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804103 10.085938 7.324303 5.425791 42 H 11.096136 12.249505 13.922060 11.567573 9.485574 43 H 9.734726 11.177379 13.144239 11.543605 9.235704 44 H 6.030646 7.107287 9.061333 8.306243 6.113457 45 H 4.832603 5.528787 7.345108 6.678511 4.606641 46 H 5.807073 6.876317 8.453212 6.377329 4.041524 47 H 5.372202 6.965002 8.864981 7.545791 5.158455 48 H 6.702993 8.111934 9.924031 8.087226 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996110 4.538614 0.000000 45 H 4.566529 7.201921 6.089775 1.771802 0.000000 46 H 3.494510 6.390564 6.054324 4.766697 4.410517 47 H 4.896101 6.869985 5.981359 4.904997 4.824703 48 H 3.557332 5.128206 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670916359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000024 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2875 885. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3330 1969. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000058 0.000000718 0.000000320 2 9 0.000000299 0.000001099 0.000000669 3 9 -0.000000462 0.000000356 -0.000000130 4 8 -0.000000130 -0.000000042 -0.000000274 5 7 0.000000677 -0.000000024 0.000000213 6 7 0.000000927 -0.000000677 0.000000338 7 7 0.000000858 -0.000000552 0.000000293 8 7 -0.000000301 0.000000094 -0.000000117 9 7 -0.000000438 -0.000002049 -0.000001174 10 6 0.000000895 -0.000000853 0.000000246 11 6 0.000000979 -0.000000004 0.000000532 12 6 0.000000494 0.000000026 0.000000340 13 6 0.000000111 0.000000463 0.000000141 14 6 -0.000000200 0.000000581 0.000000213 15 6 -0.000000619 0.000000805 -0.000000000 16 6 -0.000000027 0.000000450 0.000000051 17 6 -0.000000013 0.000000334 0.000000033 18 6 -0.000000119 -0.000000138 0.000000063 19 6 -0.000000370 -0.000001710 -0.000000980 20 6 -0.000000182 -0.000000467 -0.000000282 21 6 -0.000000025 -0.000000633 -0.000000413 22 6 0.000000042 -0.000001087 -0.000000577 23 6 -0.000000389 -0.000001266 -0.000000726 24 6 -0.000000520 -0.000001135 -0.000000752 25 6 -0.000000385 -0.000000761 -0.000000497 26 6 0.000000011 0.000000512 0.000000240 27 6 -0.000000184 0.000000342 -0.000000018 28 6 -0.000000290 0.000000506 0.000000156 29 6 -0.000000088 0.000000916 0.000000302 30 6 0.000000101 0.000001095 0.000000487 31 6 0.000000080 0.000000935 0.000000499 32 1 0.000001030 -0.000001132 0.000000101 33 1 0.000000941 0.000000175 0.000000673 34 1 -0.000000211 -0.000000178 -0.000000012 35 1 -0.000000043 0.000000971 0.000000384 36 1 0.000000063 0.000000262 0.000000162 37 1 0.000000127 -0.000000424 -0.000000117 38 1 0.000000040 -0.000001163 -0.000000505 39 1 -0.000000632 -0.000001352 -0.000000935 40 1 -0.000000536 -0.000000625 -0.000000595 41 1 -0.000000345 0.000000064 -0.000000182 42 1 -0.000000155 0.000001036 0.000000375 43 1 0.000000185 0.000001392 0.000000734 44 1 0.000000642 0.000000477 0.000000538 45 1 0.000000528 0.000000078 0.000000402 46 1 -0.000000809 0.000000551 -0.000000244 47 1 -0.000000806 0.000001029 -0.000000014 48 1 -0.000000690 0.000001004 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000610 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 0.000000044 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= 3.18D-12 DEPred=-1.39D-11 R=-2.28D-01 Trust test=-2.28D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 Eigenvalues --- 0.00188 0.00266 0.00304 0.00398 0.00489 Eigenvalues --- 0.00802 0.00946 0.01215 0.01432 0.01628 Eigenvalues --- 0.01797 0.01923 0.02045 0.02068 0.02082 Eigenvalues --- 0.02129 0.02142 0.02166 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02268 0.02300 0.02399 Eigenvalues --- 0.02486 0.02506 0.03110 0.04638 0.04650 Eigenvalues --- 0.04915 0.05114 0.05452 0.05539 0.05583 Eigenvalues --- 0.05730 0.06028 0.06610 0.06706 0.07143 Eigenvalues --- 0.07419 0.08549 0.08570 0.09886 0.12618 Eigenvalues --- 0.15041 0.15570 0.15821 0.15887 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16017 0.16109 0.16192 0.16906 0.18493 Eigenvalues --- 0.18973 0.19305 0.20802 0.22011 0.22144 Eigenvalues --- 0.22362 0.22967 0.23077 0.23355 0.23873 Eigenvalues --- 0.23974 0.24553 0.24784 0.24849 0.24974 Eigenvalues --- 0.25068 0.25138 0.25821 0.26161 0.26615 Eigenvalues --- 0.27452 0.29393 0.29432 0.29511 0.31131 Eigenvalues --- 0.32521 0.33462 0.34450 0.34500 0.34520 Eigenvalues --- 0.34603 0.34691 0.34810 0.35319 0.35359 Eigenvalues --- 0.35415 0.35444 0.35476 0.35492 0.35625 Eigenvalues --- 0.35692 0.35967 0.36060 0.36382 0.36974 Eigenvalues --- 0.39724 0.40408 0.41022 0.41845 0.42342 Eigenvalues --- 0.42892 0.44251 0.45361 0.45765 0.46541 Eigenvalues --- 0.46739 0.46824 0.47486 0.47547 0.47895 Eigenvalues --- 0.48028 0.48389 0.49145 0.50807 0.51458 Eigenvalues --- 0.52311 0.53700 0.54114 0.56054 0.59250 Eigenvalues --- 0.63686 0.67746 1.26071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.64242008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88435911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11218 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000029 0.000004 NO Predicted change in Energy=-1.567418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993399 10.817131 2.790043 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110914 11.214486 5.090746 6 7 0 2.125434 10.941170 5.939217 7 7 0 2.681416 12.650977 4.565655 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766262 4.199822 11.972367 10 6 0 3.039728 11.827380 5.584460 11 6 0 1.459917 12.231522 4.281599 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981160 4.681877 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110556 6.362961 10.063670 22 6 0 0.820045 5.787114 10.912869 23 6 0 2.016336 5.273736 10.389948 24 6 0 2.265913 5.345693 9.012307 25 6 0 1.325494 5.920947 8.171955 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884352 6.085017 33 1 0 0.802055 12.632000 3.522972 34 1 0 0.898582 7.980669 5.330048 35 1 0 -2.210881 8.979388 4.143953 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020639 6.776380 10.485667 38 1 0 0.630874 5.739867 11.979840 39 1 0 3.190867 4.948656 8.607872 40 1 0 1.513992 5.969786 7.105393 41 1 0 1.960974 8.672120 2.421674 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 -0.941692 11.087877 4.836114 45 1 0 -0.251796 10.115162 6.146515 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371432 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884314 5.610104 2.852398 0.000000 6 N 5.938580 5.186278 6.195702 3.086685 1.350502 7 N 7.632994 5.326320 5.677807 4.515633 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141586 9.011319 10.179052 10 C 7.218843 5.844805 6.183266 4.074118 2.083198 11 C 6.596139 4.018786 5.280798 3.826978 1.345691 12 C 4.088691 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808668 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268573 17 C 1.714640 6.346353 9.526146 4.977153 5.927496 18 C 2.543228 6.358945 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179324 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734437 10.829089 6.071574 7.054025 22 C 6.073834 9.959761 11.624501 6.958515 7.964803 23 C 6.764681 10.225740 11.204229 6.763327 8.012106 24 C 6.297185 9.316381 9.898753 5.606888 7.152300 25 C 4.981851 7.997040 8.962369 4.469016 6.128740 26 C 5.267950 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624381 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006539 6.919782 6.823509 4.796580 3.125392 33 H 6.777092 3.412551 5.102281 4.320595 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040932 6.851018 37 H 4.423467 8.746231 11.360585 6.574167 7.303799 38 H 6.770123 10.822098 12.673288 7.979543 8.812577 39 H 7.122448 9.755140 9.735648 5.795075 7.480442 40 H 4.926393 7.377045 7.952537 3.622071 5.632775 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444249 44 H 4.150799 2.316420 6.159257 3.361929 2.072212 45 H 3.497256 3.846018 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463553 4.388917 6.572897 3.945769 5.962625 48 H 4.611347 3.467551 4.882062 3.365590 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445743 0.000000 9 N 9.194399 11.289743 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975613 0.000000 11 C 2.203547 1.322380 5.676528 11.356731 2.087242 12 C 2.434907 3.603320 3.376460 10.049191 3.473856 13 C 3.298015 4.422621 2.970499 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945643 3.172187 10.364937 6.792593 16 C 4.717732 6.437406 1.305059 8.894107 5.991225 17 C 6.038452 8.044364 2.306736 7.760533 7.354150 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261080 10.413477 6.486665 1.163211 9.126811 20 C 5.643305 7.882920 2.462904 5.393125 6.869470 21 C 6.555209 8.806954 3.732658 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354863 23 C 7.206990 9.422760 5.089865 2.592215 8.190866 24 C 6.385372 8.562274 4.252121 3.510843 7.373004 25 C 5.552266 7.754820 2.871220 4.833503 6.672307 26 C 4.023631 4.382611 4.427037 11.345406 4.659525 27 C 4.397716 4.502639 5.181925 11.509094 4.787835 28 C 5.483439 5.080327 6.531409 12.822027 5.635264 29 C 6.176050 5.530505 7.208082 13.915279 6.306232 30 C 5.916396 5.428747 6.690540 13.790254 6.208790 31 C 4.909154 4.873852 5.366007 12.571997 5.434677 32 H 2.101058 2.151169 6.370491 9.683297 1.081943 33 H 3.232411 2.149312 6.169843 12.299610 3.147114 34 H 3.262027 5.057132 1.907290 8.163258 4.409809 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908589 8.932515 3.350790 7.717417 8.207713 37 H 6.921955 9.124837 4.073547 5.635898 8.125332 38 H 8.110264 10.341098 5.835950 3.493201 9.152119 39 H 6.645832 8.713485 4.891963 3.494518 7.515365 40 H 5.142808 7.242338 2.525490 5.647383 6.241194 41 H 4.189122 4.576788 4.923737 10.699357 4.595931 42 H 7.123943 6.257381 8.281096 14.916249 7.131925 43 H 6.713326 6.094524 7.452685 14.704771 6.976021 44 H 3.262763 3.955167 4.085975 10.978900 4.118081 45 H 2.525170 4.187267 2.767045 9.223697 3.752562 46 H 5.647804 6.985266 2.990131 9.638220 6.683543 47 H 6.642760 7.932547 3.470413 10.546404 7.752804 48 H 6.086718 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387794 4.270128 3.670766 4.346688 19 C 10.394253 8.972031 8.928026 8.919939 9.263367 20 C 7.400221 5.369013 5.282798 4.933538 5.478284 21 C 8.386820 6.411884 6.528324 6.146299 6.769060 22 C 9.268957 7.492002 7.594913 7.344598 7.885189 23 C 9.275361 7.683394 7.629003 7.543365 7.934263 24 C 8.393085 6.839695 6.597906 6.599037 6.872930 25 C 7.414600 5.641202 5.342694 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752188 3.588007 2.534612 3.622775 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874308 5.925395 34 H 4.414080 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747479 5.877015 4.951739 5.671665 37 H 8.625671 6.564919 6.820673 6.312888 7.046779 38 H 10.104049 8.352755 8.556464 8.275311 8.863566 39 H 8.645980 7.296865 6.939041 7.074733 7.214809 40 H 6.869212 5.155159 4.627066 4.613646 4.791237 41 H 4.047187 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013514 5.081058 4.701134 5.099705 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519611 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875443 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777432 7.956298 7.073813 8.928132 7.173433 33 H 5.731556 7.623389 7.225589 11.307034 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163397 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379922 5.139723 5.008930 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395359 9.435846 5.582045 48 H 3.436361 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077370 9.031163 7.922454 6.712296 27 C 8.698160 9.605359 9.359125 8.136824 7.052817 28 C 10.081410 10.988580 10.717539 9.473054 8.413677 29 C 10.846757 11.853606 11.708625 10.518446 9.377635 30 C 10.332326 11.439330 11.457362 10.361736 9.131691 31 C 8.978972 10.109979 10.189821 9.146874 7.884994 32 H 7.949170 8.401126 8.133670 7.370246 6.859712 33 H 9.105737 10.072902 10.137745 9.239369 8.180786 34 H 5.103186 5.998811 5.846319 4.729875 3.535695 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394870 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388812 6.406131 42 H 11.923823 12.919568 12.745512 11.534626 10.415810 43 H 11.065123 12.224324 12.325103 11.275028 10.012266 44 H 7.095277 8.254014 8.567335 7.791149 6.554779 45 H 5.426147 6.526789 6.825727 6.107328 4.917488 46 H 6.440711 7.428297 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127092 5.814736 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616318 6.436179 7.197874 7.207473 33 H 3.174481 3.708105 4.121986 4.109859 3.623783 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340715 9.143883 10.514506 11.166430 10.527509 38 H 10.055691 10.629347 12.014935 12.850696 12.390310 39 H 8.144612 8.173953 9.455465 10.593034 10.578325 40 H 5.893412 6.117276 7.455133 8.467771 8.313753 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192200 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040863 4.990964 0.000000 35 H 2.835395 7.123701 4.775456 3.474626 0.000000 36 H 7.860972 8.761016 8.544513 5.215982 5.207847 37 H 9.150428 8.404525 9.278449 5.631529 6.818156 38 H 11.044724 9.156197 10.910977 7.022292 8.942661 39 H 9.441127 7.424210 9.518215 5.019144 8.084074 40 H 7.126796 6.495360 7.597742 2.752131 5.630498 41 H 3.369654 5.280609 4.270432 3.172605 4.523829 42 H 3.390749 7.979072 4.876940 6.933497 6.066671 43 H 2.136507 7.995570 4.120278 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644904 2.556493 45 H 4.109436 4.603040 3.785241 2.558525 3.022955 46 H 4.246895 7.426853 6.270561 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062230 7.887433 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312214 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804080 10.085921 7.324334 5.425829 42 H 11.096135 12.249479 13.922040 11.567601 9.485603 43 H 9.734721 11.177349 13.144218 11.543629 9.235730 44 H 6.030624 7.107228 9.061291 8.306277 6.113498 45 H 4.832589 5.528727 7.345066 6.678547 4.606690 46 H 5.807080 6.876327 8.453218 6.377309 4.041498 47 H 5.372214 6.965025 8.864997 7.545765 5.158421 48 H 6.703000 8.111939 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869988 5.981361 4.904992 4.824705 48 H 3.557333 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669052471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000026 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1720 1453. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 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 0.000000003 0.000000712 0.000000367 2 9 0.000000364 0.000001092 0.000000651 3 9 -0.000000402 0.000000317 -0.000000146 4 8 -0.000000127 -0.000000067 -0.000000099 5 7 0.000000828 -0.000000278 0.000000557 6 7 0.000000505 -0.000000424 -0.000000018 7 7 0.000001354 -0.000000377 0.000000366 8 7 -0.000000208 0.000000086 -0.000000149 9 7 -0.000000379 -0.000002083 -0.000001120 10 6 0.000000912 -0.000000874 0.000000289 11 6 0.000000653 -0.000000358 0.000000531 12 6 0.000000620 0.000000310 0.000000366 13 6 -0.000000029 0.000000347 0.000000161 14 6 -0.000000191 0.000000623 0.000000150 15 6 -0.000000672 0.000000854 -0.000000023 16 6 -0.000000081 0.000000406 0.000000240 17 6 -0.000000090 0.000000286 0.000000122 18 6 -0.000000102 0.000000006 -0.000000243 19 6 -0.000000584 -0.000001567 -0.000001167 20 6 -0.000000189 -0.000000479 -0.000000391 21 6 -0.000000046 -0.000000677 -0.000000181 22 6 0.000000002 -0.000001116 -0.000000542 23 6 -0.000000179 -0.000001376 -0.000000680 24 6 -0.000000451 -0.000001139 -0.000000602 25 6 -0.000000341 -0.000000727 -0.000000595 26 6 -0.000000032 0.000000526 0.000000196 27 6 -0.000000254 0.000000332 0.000000082 28 6 -0.000000299 0.000000559 0.000000058 29 6 -0.000000111 0.000000902 0.000000317 30 6 0.000000050 0.000001089 0.000000609 31 6 0.000000122 0.000000901 0.000000456 32 1 0.000001051 -0.000001121 0.000000109 33 1 0.000000910 0.000000246 0.000000568 34 1 -0.000000160 -0.000000139 -0.000000160 35 1 -0.000000021 0.000000940 0.000000397 36 1 -0.000000020 0.000000280 0.000000141 37 1 0.000000106 -0.000000491 -0.000000122 38 1 -0.000000013 -0.000001184 -0.000000536 39 1 -0.000000636 -0.000001290 -0.000000969 40 1 -0.000000502 -0.000000588 -0.000000563 41 1 -0.000000337 0.000000042 -0.000000172 42 1 -0.000000156 0.000001045 0.000000357 43 1 0.000000206 0.000001392 0.000000720 44 1 0.000000656 0.000000454 0.000000630 45 1 0.000000535 0.000000055 0.000000272 46 1 -0.000000791 0.000000539 -0.000000231 47 1 -0.000000784 0.000001035 -0.000000020 48 1 -0.000000689 0.000000981 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000057 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= 2.91D-11 DEPred=-1.57D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00190 0.00252 0.00309 0.00400 0.00531 Eigenvalues --- 0.00800 0.00940 0.01189 0.01441 0.01627 Eigenvalues --- 0.01798 0.01922 0.02044 0.02068 0.02072 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02253 0.02268 0.02300 0.02396 Eigenvalues --- 0.02486 0.02505 0.03100 0.04639 0.04645 Eigenvalues --- 0.04870 0.05110 0.05462 0.05541 0.05580 Eigenvalues --- 0.05772 0.06003 0.06578 0.06704 0.07151 Eigenvalues --- 0.07419 0.08544 0.08576 0.09868 0.12624 Eigenvalues --- 0.15044 0.15559 0.15806 0.15895 0.15956 Eigenvalues --- 0.15994 0.15999 0.16001 0.16003 0.16016 Eigenvalues --- 0.16018 0.16108 0.16200 0.16921 0.18434 Eigenvalues --- 0.18940 0.19302 0.20760 0.22000 0.22060 Eigenvalues --- 0.22314 0.22973 0.23051 0.23367 0.23870 Eigenvalues --- 0.23982 0.24533 0.24780 0.24848 0.24977 Eigenvalues --- 0.25067 0.25138 0.25826 0.26159 0.26624 Eigenvalues --- 0.27447 0.29399 0.29463 0.29511 0.31140 Eigenvalues --- 0.32517 0.33473 0.34434 0.34478 0.34517 Eigenvalues --- 0.34574 0.34690 0.34807 0.35314 0.35355 Eigenvalues --- 0.35415 0.35443 0.35475 0.35492 0.35616 Eigenvalues --- 0.35690 0.35966 0.36063 0.36361 0.36999 Eigenvalues --- 0.39777 0.40400 0.40941 0.41827 0.42340 Eigenvalues --- 0.42880 0.44224 0.45361 0.45732 0.46549 Eigenvalues --- 0.46751 0.46823 0.47494 0.47553 0.47894 Eigenvalues --- 0.48028 0.48404 0.49124 0.50820 0.51392 Eigenvalues --- 0.52240 0.53682 0.54105 0.56077 0.59257 Eigenvalues --- 0.63770 0.67548 1.26032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.25897733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89914059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28289 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.746559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979444 6.699206 2 9 0 -1.993400 10.817142 2.790043 3 9 0 2.391243 9.345347 -0.041551 4 8 0 1.083782 8.428274 4.480475 5 7 0 1.110927 11.214481 5.090745 6 7 0 2.125427 10.941169 5.939241 7 7 0 2.681459 12.650937 4.565649 8 7 0 -0.489314 7.380113 6.492302 9 7 0 3.766274 4.199841 11.972366 10 6 0 3.039740 11.827358 5.584480 11 6 0 1.459959 12.231493 4.281581 12 6 0 -0.109707 10.439042 5.114130 13 6 0 -0.053207 9.196326 4.182530 14 6 0 -1.352522 8.344493 4.379653 15 6 0 -1.369711 7.119362 3.455905 16 6 0 -1.475291 7.895666 5.810221 17 6 0 -2.183647 7.277654 8.054277 18 6 0 -0.864022 7.030417 7.772159 19 6 0 2.981169 4.681892 11.262226 20 6 0 0.123650 6.433704 8.681932 21 6 0 -0.110584 6.362902 10.063663 22 6 0 0.820020 5.787059 10.912861 23 6 0 2.016343 5.273747 10.389948 24 6 0 2.265947 5.345765 9.012315 25 6 0 1.325524 5.921014 8.171964 26 6 0 0.071776 9.645977 2.730695 27 6 0 1.188303 9.284855 1.974573 28 6 0 1.302946 9.709528 0.659557 29 6 0 0.339068 10.493216 0.044139 30 6 0 -0.779469 10.860587 0.785688 31 6 0 -0.891990 10.436124 2.099958 32 1 0 3.997227 11.884328 6.085054 33 1 0 0.802117 12.631962 3.522932 34 1 0 0.898577 7.980676 5.330049 35 1 0 -2.210887 8.979402 4.143962 36 1 0 -2.733843 7.070005 8.960847 37 1 0 -1.020693 6.776267 10.485656 38 1 0 0.630826 5.739764 11.979826 39 1 0 3.190925 4.948779 8.607886 40 1 0 1.514045 5.969900 7.105408 41 1 0 1.960960 8.672109 2.421669 42 1 0 0.462175 10.806215 -0.986537 43 1 0 -1.566014 11.471825 0.357065 44 1 0 -0.941682 11.087895 4.836106 45 1 0 -0.251800 10.115176 6.146511 46 1 0 -0.489986 6.497031 3.635543 47 1 0 -2.265069 6.519406 3.637540 48 1 0 -1.371451 7.427344 2.407506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927375 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639045 4.246563 4.795748 0.000000 5 N 5.446990 3.884322 5.610111 2.852388 0.000000 6 N 5.938577 5.186286 6.195739 3.086692 1.350502 7 N 7.633009 5.326339 5.677803 4.515607 2.192191 8 N 2.556053 5.270879 7.406145 2.760565 4.384918 9 N 9.349231 12.699510 13.141581 9.011317 10.179035 10 C 7.218846 5.844820 6.183296 4.074110 2.083198 11 C 6.596161 4.018801 5.280776 3.826949 1.345691 12 C 4.088707 3.015401 5.833693 2.422627 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500602 14 C 2.848723 3.008584 5.879161 2.439828 3.848515 15 C 3.715538 3.808666 5.597498 2.963549 5.059276 16 C 1.737233 4.233785 7.162046 2.932703 4.268572 17 C 1.714640 6.346364 9.526144 4.977155 5.927507 18 C 2.543228 6.358952 8.775518 4.072238 5.347597 19 C 8.188873 11.582984 12.242190 7.976691 9.179308 20 C 3.982869 7.642695 9.472001 4.748937 6.060294 21 C 4.699278 8.734461 10.829103 6.071594 7.054064 22 C 6.073834 9.959781 11.624513 6.958532 7.964833 23 C 6.764683 10.225743 11.204225 6.763326 8.012094 24 C 6.297188 9.316366 9.898730 5.606866 7.152246 25 C 4.981854 7.997024 8.962346 4.468991 6.128683 26 C 5.267954 2.374889 3.627073 2.359807 3.018257 27 C 6.424965 3.624380 2.348506 2.650321 3.666058 28 C 7.595394 4.078195 1.344831 4.035971 4.683715 29 C 7.844043 3.617364 2.352949 4.949714 5.155990 30 C 6.931762 2.343705 3.610221 4.799927 4.715120 31 C 5.611393 1.354436 4.068841 3.688089 3.682706 32 H 8.006535 6.919798 6.823555 4.796577 3.125392 33 H 6.777126 3.412567 5.102225 4.320558 2.136037 34 H 4.099455 4.781286 5.739727 0.977967 3.249593 35 H 2.845804 2.292964 6.231536 3.357354 4.114173 36 H 2.448623 7.257281 10.605983 6.040935 6.851031 37 H 4.423465 8.746273 11.360615 6.574203 7.303877 38 H 6.770121 10.822128 12.673311 7.979569 8.812631 39 H 7.122452 9.755112 9.735608 5.795037 7.480354 40 H 4.926400 7.377012 7.952493 3.622016 5.632673 41 H 6.561015 4.513738 2.589565 2.251129 3.782880 42 H 8.877505 4.504722 2.597775 5.994099 6.125432 43 H 7.374143 2.555514 4.510065 5.769501 5.444260 44 H 4.150828 2.316418 6.159253 3.361929 2.072213 45 H 3.497268 3.846011 6.772771 2.721230 2.044538 46 H 4.208522 4.651718 5.471325 2.630657 5.189882 47 H 3.463537 4.388917 6.572891 3.945772 5.962624 48 H 4.611338 3.467547 4.882057 3.365595 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452400 6.445725 0.000000 9 N 9.194372 11.289699 7.632513 0.000000 10 C 1.321800 1.358184 5.749465 9.975568 0.000000 11 C 2.203547 1.322380 5.676516 11.356702 2.087242 12 C 2.434905 3.603320 3.376463 10.049191 3.473855 13 C 3.298023 4.422614 2.970499 10.011735 4.295825 14 C 4.612068 5.903648 2.477588 10.051343 5.733579 15 C 5.743619 6.945634 3.172191 10.364943 6.792593 16 C 4.717723 6.437401 1.305059 8.894107 5.991216 17 C 6.038447 8.044373 2.306736 7.760535 7.354147 18 C 5.252655 7.378509 1.378669 6.862473 6.560179 19 C 8.261054 10.413436 6.486665 1.163211 9.126769 20 C 5.643289 7.882903 2.462904 5.393126 6.869447 21 C 6.555237 8.806989 3.732663 4.832391 7.736143 22 C 7.280511 9.532307 4.877860 3.510302 8.354879 23 C 7.206967 9.422726 5.089866 2.592215 8.190829 24 C 6.385302 8.562186 4.252118 3.510843 7.372914 25 C 5.552194 7.754736 2.871215 4.833503 6.672219 26 C 4.023652 4.382612 4.427036 11.345404 4.659541 27 C 4.397746 4.502633 5.181922 11.509090 4.787857 28 C 5.483473 5.080329 6.531407 12.822023 5.635292 29 C 6.176081 5.530517 7.208081 13.915276 6.306263 30 C 5.916420 5.428764 6.690540 13.790253 6.208817 31 C 4.909172 4.873865 5.366007 12.571996 5.434697 32 H 2.101058 2.151169 6.370467 9.683239 1.081943 33 H 3.232411 2.149312 6.169835 12.299586 3.147114 34 H 3.262023 5.057105 1.907288 8.163258 4.409793 35 H 5.086764 6.131316 3.322083 10.947810 6.144512 36 H 6.908584 8.932529 3.350791 7.717422 8.207712 37 H 6.922021 9.124920 4.073558 5.635896 8.125403 38 H 8.110310 10.341152 5.835956 3.493200 9.152165 39 H 6.645728 8.713350 4.891957 3.494519 7.515230 40 H 5.142690 7.242202 2.525480 5.647382 6.241057 41 H 4.189152 4.576772 4.923733 10.699353 4.595948 42 H 7.123975 6.257395 8.281095 14.916246 7.131959 43 H 6.713347 6.094548 7.452686 14.704770 6.976048 44 H 3.262759 3.955173 4.085985 10.978905 4.118081 45 H 2.525160 4.187268 2.767048 9.223703 3.752557 46 H 5.647812 6.985250 2.990135 9.638229 6.683540 47 H 6.642761 7.932540 3.470416 10.546412 7.752801 48 H 6.086729 6.954825 4.179229 11.326939 6.993704 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392892 1.554160 0.000000 14 C 4.798795 2.543852 1.566109 0.000000 15 C 5.901072 3.918877 2.564166 1.534455 0.000000 16 C 5.454524 2.969533 2.522582 1.504341 2.481249 17 C 7.214542 4.789578 4.817728 3.915581 4.672534 18 C 6.681034 4.387805 4.270132 3.670766 4.346686 19 C 10.394227 8.972033 8.928026 8.919941 9.263373 20 C 7.400214 5.369022 5.282800 4.933539 5.478286 21 C 8.386861 6.411926 6.528347 6.146307 6.769054 22 C 9.268987 7.492037 7.594931 7.344604 7.885185 23 C 9.275340 7.683398 7.629004 7.543366 7.934268 24 C 8.393016 6.839667 6.597888 6.599034 6.872944 25 C 7.414533 5.641171 5.342673 5.237061 5.562512 26 C 3.319215 2.518462 1.525002 2.538021 2.997933 27 C 3.752167 3.588008 2.534612 3.622773 3.664307 28 C 4.416335 4.729799 3.809706 4.770109 4.655279 29 C 4.715286 5.090103 4.354547 5.125931 5.093424 30 C 4.372149 4.400192 3.851721 4.424444 4.634135 31 C 3.676206 3.114034 2.564715 3.127942 3.614930 32 H 3.132215 4.460768 5.220246 6.637669 7.643386 33 H 1.081055 2.858712 3.601422 4.874303 5.925377 34 H 4.414055 2.665862 1.923667 2.470437 3.065845 35 H 4.906133 2.736189 2.168900 1.093366 2.154239 36 H 8.131696 5.747498 5.877021 4.951738 5.671656 37 H 8.625757 6.564991 6.820713 6.312901 7.046767 38 H 10.104108 8.352807 8.556492 8.275320 8.863559 39 H 8.645871 7.296814 6.939008 7.074726 7.214828 40 H 6.869096 5.155094 4.627021 4.613636 4.791261 41 H 4.047158 3.828715 2.726225 3.862667 3.817596 42 H 5.547977 6.138404 5.438438 6.176503 6.056730 43 H 5.013525 5.081057 4.701134 5.099706 5.346520 44 H 2.717203 1.091096 2.189654 2.811298 4.223437 45 H 3.299527 1.091278 2.177371 2.732891 4.178994 46 H 6.091281 4.227326 2.788577 2.170434 1.092466 47 H 6.849712 4.710568 3.515003 2.171271 1.092979 48 H 5.882932 4.241242 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722664 3.028530 2.502845 3.717699 1.403232 22 C 5.979265 4.406290 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944585 3.764671 2.452421 2.425325 25 C 4.161928 3.764121 2.486912 3.718374 1.402648 26 C 3.865293 6.247913 5.756148 10.290469 6.763033 27 C 4.872040 7.236139 6.550308 10.519607 7.365542 28 C 6.126829 8.529491 7.903321 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907272 9.546597 30 C 5.875445 8.224446 7.967944 12.730928 9.097449 31 C 4.534338 6.862815 6.616154 11.491723 7.770024 32 H 6.777420 7.956286 7.073791 8.928078 7.173401 33 H 5.731560 7.623417 7.225598 11.307014 8.092837 34 H 2.423435 4.173219 3.158108 7.099993 3.772102 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491721 1.080603 2.216028 6.607632 2.940738 37 H 4.829017 2.741433 2.729873 4.583052 2.163398 38 H 6.866416 5.069151 4.648098 2.675473 3.408062 39 H 6.187459 5.883551 4.634032 2.675958 3.408616 40 H 3.784470 4.035282 2.687834 4.592445 2.152612 41 H 4.888043 7.130816 6.269244 9.752851 6.897612 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787470 8.671939 13.627275 9.876287 44 H 3.379936 5.139751 5.008949 9.885376 6.130808 45 H 2.556609 3.927230 3.540239 8.132848 4.485818 46 H 2.766989 4.796152 4.187601 8.573795 5.083956 47 H 2.690424 4.482091 4.395354 9.435852 5.582044 48 H 3.436361 5.706847 5.403197 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036434 9.077387 9.031163 7.922435 6.712276 27 C 8.698178 9.605374 9.359123 8.136803 7.052794 28 C 10.081427 10.988595 10.717536 9.473034 8.413655 29 C 10.846776 11.853622 11.708624 10.518427 9.377615 30 C 10.332347 11.439348 11.457362 10.361719 9.131673 31 C 8.978994 10.109997 10.189822 9.146858 7.884976 32 H 7.949188 8.401134 8.133621 7.370142 6.859614 33 H 9.105784 10.072937 10.137731 9.239307 8.180726 34 H 5.103205 5.998826 5.846319 4.729857 3.535671 35 H 6.804425 8.074369 8.403195 7.546272 6.171283 36 H 2.932181 4.252793 5.275712 5.289003 4.291967 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147014 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247654 9.040221 8.662875 7.388789 6.406106 42 H 11.923842 12.919584 12.745511 11.534607 10.415790 43 H 11.065145 12.224343 12.325104 11.275012 10.012250 44 H 7.095325 8.254054 8.567345 7.791128 6.554757 45 H 5.426195 6.526829 6.825736 6.107305 4.917460 46 H 6.440704 7.428293 7.307537 6.150632 4.920060 47 H 6.779481 7.936271 8.091796 7.127114 5.814760 48 H 7.831958 8.934996 8.935016 7.822221 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382709 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627709 5.616348 6.436219 7.197915 7.207507 33 H 3.174452 3.708057 4.121937 4.109824 3.623767 34 H 3.195852 3.611654 4.996592 5.879350 5.635684 35 H 2.766260 4.044013 5.002118 5.059887 4.106801 36 H 7.302187 8.312450 9.600738 10.033387 9.220701 37 H 8.340753 9.143917 10.514539 11.166465 10.527547 38 H 10.055718 10.629372 12.014960 12.850722 12.390338 39 H 8.144578 8.173915 9.455428 10.592999 10.578293 40 H 5.893370 6.117230 7.455091 8.467732 8.313717 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995689 4.060033 45 H 3.463040 4.490924 5.717381 6.142555 5.438059 46 H 3.324182 3.653414 4.731937 5.436451 5.219778 47 H 4.007326 4.726409 5.637019 5.956947 5.402399 48 H 2.666400 3.192197 3.926332 4.232133 3.842901 31 32 33 34 35 31 C 0.000000 32 H 6.471687 0.000000 33 H 3.117139 4.163190 0.000000 34 H 4.434957 5.040850 4.990936 0.000000 35 H 2.835398 7.123700 4.775465 3.474625 0.000000 36 H 7.860979 8.761005 8.544549 5.215984 5.207846 37 H 9.150468 8.404589 9.278542 5.631561 6.818170 38 H 11.044753 9.156237 10.911040 7.022315 8.942670 39 H 9.441095 7.424058 9.518112 5.019111 8.084065 40 H 7.126759 6.495212 7.597635 2.752076 5.630487 41 H 3.369654 5.280637 4.270379 3.172603 4.523829 42 H 3.390749 7.979118 4.876907 6.933496 6.066673 43 H 2.136507 7.995603 4.120276 6.556897 4.579151 44 H 2.813144 5.156259 2.673837 3.644907 2.556499 45 H 4.109433 4.603032 3.785250 2.558528 3.022946 46 H 4.246890 7.426854 6.270533 2.645876 3.063030 47 H 4.426080 8.601690 6.839891 3.874087 2.512167 48 H 3.062226 7.887444 5.749489 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312187 0.000000 38 H 4.712194 2.456501 0.000000 39 H 6.302941 4.960188 4.306942 0.000000 40 H 4.764183 4.301302 4.959132 2.472257 0.000000 41 H 8.207848 8.804110 10.085944 7.324294 5.425779 42 H 11.096137 12.249514 13.922066 11.567566 9.485565 43 H 9.734728 11.177388 13.144247 11.543598 9.235696 44 H 6.030653 7.107306 9.061348 8.306234 6.113445 45 H 4.832608 5.528806 7.345123 6.678502 4.606627 46 H 5.807070 6.876313 8.453209 6.377334 4.041531 47 H 5.372198 6.964994 8.864975 7.545799 5.158465 48 H 6.702991 8.111933 9.924029 8.087229 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996109 4.538612 0.000000 45 H 4.566530 7.201920 6.089773 1.771802 0.000000 46 H 3.494508 6.390562 6.054323 4.766698 4.410518 47 H 4.896099 6.869983 5.981359 4.904998 4.824702 48 H 3.557331 5.128204 4.538721 4.413891 4.739010 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671163582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000035 -0.000009 0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2820 2699. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000037 0.000000679 0.000000367 2 9 0.000000292 0.000001088 0.000000661 3 9 -0.000000457 0.000000363 -0.000000143 4 8 -0.000000063 -0.000000046 -0.000000440 5 7 0.000000540 0.000000015 0.000000122 6 7 0.000001103 -0.000000734 0.000000508 7 7 0.000000775 -0.000000655 0.000000293 8 7 -0.000000330 0.000000117 -0.000000178 9 7 -0.000000494 -0.000002021 -0.000001224 10 6 0.000000847 -0.000000790 0.000000152 11 6 0.000001128 0.000000122 0.000000577 12 6 0.000000480 -0.000000120 0.000000291 13 6 0.000000146 0.000000572 0.000000137 14 6 -0.000000207 0.000000488 0.000000230 15 6 -0.000000609 0.000000819 0.000000025 16 6 -0.000000019 0.000000486 -0.000000016 17 6 -0.000000022 0.000000393 -0.000000044 18 6 -0.000000165 -0.000000215 0.000000285 19 6 -0.000000161 -0.000001824 -0.000000802 20 6 -0.000000183 -0.000000455 -0.000000275 21 6 -0.000000060 -0.000000602 -0.000000492 22 6 -0.000000008 -0.000001050 -0.000000592 23 6 -0.000000456 -0.000001244 -0.000000708 24 6 -0.000000550 -0.000001110 -0.000000887 25 6 -0.000000396 -0.000000756 -0.000000499 26 6 0.000000036 0.000000496 0.000000270 27 6 -0.000000121 0.000000324 -0.000000070 28 6 -0.000000358 0.000000516 0.000000205 29 6 -0.000000049 0.000000913 0.000000291 30 6 0.000000131 0.000001086 0.000000463 31 6 -0.000000000 0.000000994 0.000000487 32 1 0.000000994 -0.000001137 0.000000084 33 1 0.000000934 0.000000172 0.000000689 34 1 -0.000000257 -0.000000230 0.000000142 35 1 -0.000000047 0.000001006 0.000000378 36 1 0.000000102 0.000000250 0.000000152 37 1 0.000000142 -0.000000417 -0.000000118 38 1 0.000000045 -0.000001160 -0.000000479 39 1 -0.000000612 -0.000001374 -0.000000935 40 1 -0.000000543 -0.000000637 -0.000000604 41 1 -0.000000352 0.000000070 -0.000000178 42 1 -0.000000157 0.000001031 0.000000390 43 1 0.000000177 0.000001392 0.000000738 44 1 0.000000634 0.000000498 0.000000509 45 1 0.000000516 0.000000094 0.000000464 46 1 -0.000000806 0.000000559 -0.000000245 47 1 -0.000000812 0.000001023 -0.000000018 48 1 -0.000000691 0.000001013 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000072 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= -4.00D-11 DEPred=-2.75D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00189 0.00268 0.00303 0.00398 0.00489 Eigenvalues --- 0.00808 0.00946 0.01211 0.01433 0.01630 Eigenvalues --- 0.01797 0.01923 0.02045 0.02068 0.02074 Eigenvalues --- 0.02129 0.02142 0.02166 0.02175 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02250 0.02254 0.02269 0.02299 0.02400 Eigenvalues --- 0.02486 0.02506 0.03108 0.04641 0.04652 Eigenvalues --- 0.04903 0.05116 0.05450 0.05540 0.05583 Eigenvalues --- 0.05726 0.06030 0.06612 0.06701 0.07157 Eigenvalues --- 0.07412 0.08550 0.08572 0.09887 0.12617 Eigenvalues --- 0.15030 0.15574 0.15819 0.15893 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16018 0.16108 0.16196 0.16908 0.18492 Eigenvalues --- 0.18969 0.19299 0.20853 0.22012 0.22155 Eigenvalues --- 0.22397 0.22975 0.23078 0.23356 0.23871 Eigenvalues --- 0.23983 0.24561 0.24788 0.24851 0.24975 Eigenvalues --- 0.25069 0.25135 0.25823 0.26183 0.26613 Eigenvalues --- 0.27463 0.29395 0.29463 0.29508 0.31128 Eigenvalues --- 0.32550 0.33466 0.34443 0.34487 0.34521 Eigenvalues --- 0.34588 0.34696 0.34808 0.35321 0.35363 Eigenvalues --- 0.35415 0.35441 0.35475 0.35492 0.35626 Eigenvalues --- 0.35694 0.35968 0.36063 0.36383 0.37014 Eigenvalues --- 0.39847 0.40396 0.41002 0.41834 0.42343 Eigenvalues --- 0.42899 0.44289 0.45360 0.45770 0.46566 Eigenvalues --- 0.46750 0.46823 0.47471 0.47533 0.47899 Eigenvalues --- 0.48032 0.48413 0.49174 0.50806 0.51502 Eigenvalues --- 0.52318 0.53697 0.54113 0.56048 0.59224 Eigenvalues --- 0.63695 0.67497 1.26071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.55399794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89052833D-03 Quartic linear search produced a step of -0.18799. Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28289 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 -0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 -0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 -0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 -0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 -0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 -0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 -0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 -0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 -0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 -0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 -0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 -0.00000 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1.85599 -0.00000 -0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A4 2.11218 0.00000 0.00000 -0.00000 0.00000 2.11218 A5 2.25728 -0.00000 -0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 -0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 -0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 -0.00000 0.00000 0.00000 1.96065 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 -0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 -0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 -0.00000 0.00000 1.85908 A18 1.92889 -0.00000 -0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 -0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 -0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 -0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89038 A33 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 -0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 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-0.00000 0.00000 0.00000 0.00490 D101 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 0.00000 -0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D104 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 -0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00149 D112 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 -0.00000 0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 -0.00000 0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 -0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.937225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979454 6.699209 2 9 0 -1.993404 10.817135 2.790040 3 9 0 2.391248 9.345358 -0.041550 4 8 0 1.083783 8.428273 4.480474 5 7 0 1.110922 11.214480 5.090748 6 7 0 2.125421 10.941169 5.939247 7 7 0 2.681454 12.650937 4.565655 8 7 0 -0.489314 7.380108 6.492299 9 7 0 3.766273 4.199836 11.972363 10 6 0 3.039735 11.827358 5.584487 11 6 0 1.459956 12.231491 4.281584 12 6 0 -0.109710 10.439038 5.114129 13 6 0 -0.053207 9.196324 4.182528 14 6 0 -1.352521 8.344489 4.379651 15 6 0 -1.369708 7.119358 3.455903 16 6 0 -1.475290 7.895663 5.810219 17 6 0 -2.183643 7.277667 8.054281 18 6 0 -0.864020 7.030420 7.772160 19 6 0 2.981169 4.681888 11.262224 20 6 0 0.123651 6.433706 8.681932 21 6 0 -0.110578 6.362913 10.063664 22 6 0 0.820026 5.787069 10.912861 23 6 0 2.016343 5.273745 10.389947 24 6 0 2.265942 5.345753 9.012312 25 6 0 1.325520 5.921005 8.171961 26 6 0 0.071776 9.645977 2.730694 27 6 0 1.188306 9.284858 1.974573 28 6 0 1.302949 9.709534 0.659558 29 6 0 0.339069 10.493219 0.044139 30 6 0 -0.779470 10.860586 0.785687 31 6 0 -0.891991 10.436121 2.099956 32 1 0 3.997220 11.884330 6.085063 33 1 0 0.802115 12.631959 3.522934 34 1 0 0.898577 7.980675 5.330048 35 1 0 -2.210886 8.979397 4.143959 36 1 0 -2.733837 7.070025 8.960854 37 1 0 -1.020682 6.776286 10.485659 38 1 0 0.630836 5.739781 11.979828 39 1 0 3.190915 4.948758 8.607882 40 1 0 1.514036 5.969883 7.105405 41 1 0 1.960964 8.672115 2.421669 42 1 0 0.462177 10.806220 -0.986536 43 1 0 -1.566016 11.471822 0.357063 44 1 0 -0.941685 11.087891 4.836103 45 1 0 -0.251806 10.115172 6.146509 46 1 0 -0.489982 6.497028 3.635541 47 1 0 -2.265065 6.519400 3.637538 48 1 0 -1.371448 7.427340 2.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927368 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884325 5.610110 2.852389 0.000000 6 N 5.938564 5.186290 6.195741 3.086694 1.350502 7 N 7.632996 5.326344 5.677799 4.515606 2.192191 8 N 2.556053 5.270879 7.406148 2.760566 4.384918 9 N 9.349232 12.699511 13.141583 9.011317 10.179034 10 C 7.218832 5.844824 6.183296 4.074110 2.083198 11 C 6.596149 4.018806 5.280772 3.826948 1.345691 12 C 4.088696 3.015402 5.833691 2.422627 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879163 2.439828 3.848514 15 C 3.715545 3.808664 5.597504 2.963549 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268568 17 C 1.714640 6.346357 9.526145 4.977153 5.927493 18 C 2.543228 6.358949 8.775521 4.072238 5.347590 19 C 8.188873 11.582984 12.242192 7.976692 9.179308 20 C 3.982869 7.642693 9.472003 4.748937 6.060289 21 C 4.699278 8.734457 10.829102 6.071592 7.054053 22 C 6.073834 9.959778 11.624512 6.958530 7.964823 23 C 6.764683 10.225743 11.204227 6.763326 8.012092 24 C 6.297188 9.316368 9.898735 5.606870 7.152250 25 C 4.981854 7.997026 8.962351 4.468994 6.128687 26 C 5.267951 2.374889 3.627073 2.359808 3.018259 27 C 6.424965 3.624380 2.348506 2.650322 3.666058 28 C 7.595394 4.078195 1.344831 4.035971 4.683715 29 C 7.844042 3.617364 2.352948 4.949714 5.155991 30 C 6.931759 2.343705 3.610220 4.799928 4.715122 31 C 5.611388 1.354436 4.068841 3.688089 3.682709 32 H 8.006521 6.919802 6.823555 4.796578 3.125392 33 H 6.777114 3.412572 5.102219 4.320556 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249592 35 H 2.845802 2.292962 6.231537 3.357354 4.114173 36 H 2.448624 7.257273 10.605984 6.040932 6.851014 37 H 4.423465 8.746267 11.360612 6.574198 7.303859 38 H 6.770121 10.822123 12.673309 7.979565 8.812617 39 H 7.122452 9.755116 9.735616 5.795043 7.480365 40 H 4.926399 7.377015 7.952502 3.622024 5.632685 41 H 6.561016 4.513738 2.589565 2.251129 3.782879 42 H 8.877504 4.504722 2.597775 5.994099 6.125433 43 H 7.374139 2.555514 4.510064 5.769501 5.444263 44 H 4.150816 2.316418 6.159250 3.361929 2.072213 45 H 3.497253 3.846011 6.772771 2.721231 2.044538 46 H 4.208530 4.651717 5.471331 2.630656 5.189882 47 H 3.463548 4.388915 6.572897 3.945772 5.962624 48 H 4.611343 3.467546 4.882063 3.365595 5.263496 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452400 6.445724 0.000000 9 N 9.194371 11.289697 7.632513 0.000000 10 C 1.321800 1.358184 5.749465 9.975566 0.000000 11 C 2.203547 1.322380 5.676516 11.356702 2.087242 12 C 2.434906 3.603320 3.376464 10.049192 3.473855 13 C 3.298024 4.422613 2.970501 10.011736 4.295825 14 C 4.612068 5.903647 2.477588 10.051343 5.733578 15 C 5.743620 6.945634 3.172189 10.364941 6.792593 16 C 4.717719 6.437398 1.305059 8.894107 5.991212 17 C 6.038431 8.044358 2.306735 7.760535 7.354131 18 C 5.252646 7.378501 1.378669 6.862473 6.560170 19 C 8.261053 10.413434 6.486665 1.163211 9.126767 20 C 5.643282 7.882896 2.462904 5.393126 6.869439 21 C 6.555223 8.806974 3.732663 4.832391 7.736127 22 C 7.280498 9.532294 4.877860 3.510302 8.354866 23 C 7.206963 9.422722 5.089866 2.592215 8.190825 24 C 6.385308 8.562191 4.252117 3.510843 7.372920 25 C 5.552199 7.754740 2.871214 4.833503 6.672224 26 C 4.023655 4.382612 4.427037 11.345405 4.659543 27 C 4.397748 4.502630 5.181924 11.509092 4.787857 28 C 5.483475 5.080327 6.531409 12.822024 5.635293 29 C 6.176083 5.530517 7.208082 13.915277 6.306265 30 C 5.916423 5.428767 6.690541 13.790254 6.208821 31 C 4.909175 4.873868 5.366008 12.571997 5.434700 32 H 2.101058 2.151169 6.370467 9.683238 1.081943 33 H 3.232411 2.149312 6.169835 12.299585 3.147114 34 H 3.262024 5.057103 1.907289 8.163258 4.409792 35 H 5.086764 6.131315 3.322083 10.947810 6.144511 36 H 6.908564 8.932509 3.350790 7.717422 8.207691 37 H 6.922000 9.124899 4.073558 5.635896 8.125380 38 H 8.110293 10.341135 5.835956 3.493201 9.152146 39 H 6.645741 8.713363 4.891957 3.494518 7.515245 40 H 5.142704 7.242215 2.525479 5.647382 6.241071 41 H 4.189153 4.576768 4.923736 10.699354 4.595946 42 H 7.123978 6.257395 8.281096 14.916247 7.131961 43 H 6.713351 6.094552 7.452686 14.704771 6.976052 44 H 3.262759 3.955173 4.085986 10.978907 4.118081 45 H 2.525161 4.187268 2.767048 9.223705 3.752557 46 H 5.647812 6.985249 2.990134 9.638226 6.683540 47 H 6.642761 7.932540 3.470414 10.546408 7.752801 48 H 6.086731 6.954825 4.179228 11.326937 6.993705 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392891 1.554160 0.000000 14 C 4.798795 2.543851 1.566110 0.000000 15 C 5.901073 3.918876 2.564166 1.534454 0.000000 16 C 5.454521 2.969530 2.522582 1.504341 2.481250 17 C 7.214528 4.789567 4.817725 3.915581 4.672540 18 C 6.681027 4.387800 4.270131 3.670767 4.346688 19 C 10.394226 8.972033 8.928027 8.919940 9.263371 20 C 7.400209 5.369019 5.282800 4.933538 5.478286 21 C 8.386849 6.411918 6.528344 6.146306 6.769056 22 C 9.268977 7.492031 7.594929 7.344604 7.885186 23 C 9.275338 7.683398 7.629004 7.543366 7.934267 24 C 8.393020 6.839672 6.597891 6.599034 6.872940 25 C 7.414536 5.641175 5.342676 5.237060 5.562509 26 C 3.319215 2.518462 1.525002 2.538021 2.997934 27 C 3.752164 3.588007 2.534612 3.622775 3.664311 28 C 4.416332 4.729798 3.809706 4.770111 4.655283 29 C 4.715285 5.090102 4.354547 5.125932 5.093427 30 C 4.372151 4.400192 3.851721 4.424444 4.634137 31 C 3.676208 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220247 6.637668 7.643387 33 H 1.081055 2.858712 3.601421 4.874303 5.925377 34 H 4.414053 2.665861 1.923668 2.470437 3.065845 35 H 4.906133 2.736188 2.168900 1.093366 2.154240 36 H 8.131679 5.747485 5.877017 4.951739 5.671663 37 H 8.625739 6.564979 6.820707 6.312900 7.046771 38 H 10.104093 8.352799 8.556488 8.275319 8.863560 39 H 8.645882 7.296822 6.939013 7.074725 7.214823 40 H 6.869107 5.155102 4.627027 4.613636 4.791256 41 H 4.047154 3.828714 2.726225 3.862669 3.817600 42 H 5.547977 6.138403 5.438438 6.176505 6.056734 43 H 5.013528 5.081058 4.701134 5.099706 5.346522 44 H 2.717203 1.091096 2.189654 2.811298 4.223437 45 H 3.299527 1.091278 2.177372 2.732890 4.178992 46 H 6.091280 4.227325 2.788577 2.170434 1.092466 47 H 6.849712 4.710567 3.515004 2.171271 1.092979 48 H 5.882932 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722664 3.028530 2.502845 3.717699 1.403232 22 C 5.979265 4.406290 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944585 3.764670 2.452421 2.425325 25 C 4.161927 3.764121 2.486912 3.718374 1.402648 26 C 3.865293 6.247910 5.756147 10.290469 6.763033 27 C 4.872042 7.236139 6.550309 10.519609 7.365543 28 C 6.126830 8.529491 7.903323 11.853699 8.745300 29 C 6.579276 8.992565 8.553403 12.907273 9.546597 30 C 5.875445 8.224443 7.967943 12.730929 9.097449 31 C 4.534337 6.862811 6.616153 11.491724 7.770023 32 H 6.777416 7.956269 7.073783 8.928075 7.173393 33 H 5.731557 7.623405 7.225592 11.307012 8.092832 34 H 2.423435 4.173217 3.158108 7.099993 3.772102 35 H 2.119434 4.264650 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607631 2.940738 37 H 4.829017 2.741433 2.729873 4.583053 2.163398 38 H 6.866416 5.069152 4.648098 2.675473 3.408062 39 H 6.187458 5.883550 4.634032 2.675958 3.408616 40 H 3.784469 4.035281 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269246 9.752853 6.897614 42 H 7.643363 10.059195 9.629653 13.924255 10.616626 43 H 6.521813 8.787466 8.671938 13.627275 9.876286 44 H 3.379935 5.139741 5.008946 9.885378 6.130807 45 H 2.556604 3.927215 3.540232 8.132849 4.485815 46 H 2.766990 4.796160 4.187604 8.573793 5.083957 47 H 2.690425 4.482100 4.395357 9.435850 5.582044 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036431 9.077385 9.031163 7.922438 6.712279 27 C 8.698176 9.605372 9.359124 8.136807 7.052799 28 C 10.081426 10.988593 10.717538 9.473038 8.413659 29 C 10.846774 11.853620 11.708625 10.518430 9.377619 30 C 10.332344 11.439345 11.457363 10.361722 9.131675 31 C 8.978991 10.109994 10.189822 9.146860 7.884978 32 H 7.949171 8.401119 8.133617 7.370149 6.859619 33 H 9.105774 10.072928 10.137728 9.239311 8.180729 34 H 5.103202 5.998824 5.846319 4.729859 3.535675 35 H 6.804424 8.074368 8.403194 7.546272 6.171283 36 H 2.932181 4.252793 5.275712 5.289002 4.291967 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147014 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247653 9.040220 8.662876 7.388794 6.406111 42 H 11.923839 12.919582 12.745512 11.534610 10.415794 43 H 11.065141 12.224340 12.325104 11.275015 10.012252 44 H 7.095320 8.254050 8.567345 7.791133 6.554761 45 H 5.426186 6.526823 6.825736 6.107310 4.917464 46 H 6.440707 7.428294 7.307536 6.150628 4.920057 47 H 6.779484 7.936273 8.091794 7.127108 5.814755 48 H 7.831959 8.934996 8.935015 7.822218 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627711 5.616349 6.436220 7.197917 7.207510 33 H 3.174450 3.708052 4.121932 4.109822 3.623768 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302184 8.312450 9.600737 10.033385 9.220697 37 H 8.340748 9.143913 10.514535 11.166461 10.527542 38 H 10.055715 10.629369 12.014956 12.850719 12.390335 39 H 8.144583 8.173922 9.455435 10.593005 10.578298 40 H 5.893376 6.117238 7.455098 8.467738 8.313722 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745718 3.997017 4.937791 4.995687 4.060031 45 H 3.463040 4.490924 5.717380 6.142555 5.438059 46 H 3.324184 3.653418 4.731941 5.436454 5.219780 47 H 4.007327 4.726413 5.637024 5.956951 5.402401 48 H 2.666402 3.192201 3.926337 4.232137 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471690 0.000000 33 H 3.117141 4.163190 0.000000 34 H 4.434957 5.040849 4.990933 0.000000 35 H 2.835397 7.123700 4.775464 3.474624 0.000000 36 H 7.860974 8.760984 8.544533 5.215982 5.207845 37 H 9.150462 8.404564 9.278526 5.631557 6.818169 38 H 11.044749 9.156216 10.911027 7.022312 8.942669 39 H 9.441100 7.424075 9.518122 5.019116 8.084065 40 H 7.126764 6.495228 7.597644 2.752084 5.630487 41 H 3.369654 5.280636 4.270373 3.172605 4.523830 42 H 3.390749 7.979120 4.876905 6.933497 6.066674 43 H 2.136507 7.995608 4.120279 6.556897 4.579151 44 H 2.813143 5.156259 2.673836 3.644907 2.556498 45 H 4.109433 4.603033 3.785250 2.558529 3.022944 46 H 4.246891 7.426854 6.270532 2.645875 3.063030 47 H 4.426081 8.601690 6.839891 3.874086 2.512167 48 H 3.062226 7.887446 5.749489 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312187 0.000000 38 H 4.712194 2.456501 0.000000 39 H 6.302940 4.960188 4.306941 0.000000 40 H 4.764182 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804107 10.085941 7.324301 5.425788 42 H 11.096135 12.249510 13.922063 11.567572 9.485572 43 H 9.734723 11.177383 13.144242 11.543603 9.235701 44 H 6.030641 7.107296 9.061342 8.306242 6.113453 45 H 4.832591 5.528793 7.345115 6.678511 4.606637 46 H 5.807079 6.876318 8.453211 6.377329 4.041525 47 H 5.372209 6.965001 8.864979 7.545790 5.158456 48 H 6.702997 8.111935 9.924030 8.087225 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482280 5.996106 4.538611 0.000000 45 H 4.566530 7.201920 6.089773 1.771802 0.000000 46 H 3.494513 6.390566 6.054324 4.766698 4.410517 47 H 4.896104 6.869988 5.981360 4.904998 4.824700 48 H 3.557335 5.128208 4.538722 4.413890 4.739009 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1673201441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2401 2220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2865 2405. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000745 0.000000374 2 9 0.000000325 0.000001110 0.000000663 3 9 -0.000000433 0.000000328 -0.000000127 4 8 -0.000000183 -0.000000059 -0.000000130 5 7 0.000000697 -0.000000299 0.000000402 6 7 0.000000709 -0.000000585 0.000000093 7 7 0.000001183 -0.000000502 0.000000431 8 7 -0.000000144 0.000000128 -0.000000096 9 7 -0.000000428 -0.000002050 -0.000001163 10 6 0.000000923 -0.000000757 0.000000156 11 6 0.000000837 -0.000000092 0.000000568 12 6 0.000000560 0.000000242 0.000000394 13 6 0.000000080 0.000000320 0.000000219 14 6 -0.000000247 0.000000609 0.000000153 15 6 -0.000000639 0.000000851 -0.000000008 16 6 -0.000000116 0.000000459 0.000000155 17 6 -0.000000098 0.000000248 0.000000035 18 6 -0.000000136 -0.000000025 -0.000000126 19 6 -0.000000284 -0.000001764 -0.000000913 20 6 -0.000000189 -0.000000496 -0.000000328 21 6 -0.000000034 -0.000000558 -0.000000297 22 6 -0.000000122 -0.000001060 -0.000000490 23 6 -0.000000342 -0.000001284 -0.000000744 24 6 -0.000000439 -0.000001125 -0.000000829 25 6 -0.000000428 -0.000000813 -0.000000607 26 6 -0.000000021 0.000000539 0.000000222 27 6 -0.000000212 0.000000346 0.000000033 28 6 -0.000000281 0.000000550 0.000000067 29 6 -0.000000123 0.000000904 0.000000336 30 6 0.000000077 0.000001094 0.000000558 31 6 0.000000123 0.000000905 0.000000433 32 1 0.000001021 -0.000001146 0.000000105 33 1 0.000000896 0.000000210 0.000000602 34 1 -0.000000172 -0.000000148 -0.000000149 35 1 -0.000000037 0.000000922 0.000000376 36 1 0.000000024 0.000000251 0.000000128 37 1 0.000000148 -0.000000457 -0.000000128 38 1 0.000000027 -0.000001177 -0.000000495 39 1 -0.000000609 -0.000001339 -0.000000945 40 1 -0.000000519 -0.000000599 -0.000000554 41 1 -0.000000336 0.000000041 -0.000000166 42 1 -0.000000153 0.000001041 0.000000364 43 1 0.000000201 0.000001391 0.000000732 44 1 0.000000632 0.000000420 0.000000583 45 1 0.000000538 0.000000129 0.000000335 46 1 -0.000000785 0.000000532 -0.000000232 47 1 -0.000000787 0.000001035 -0.000000020 48 1 -0.000000687 0.000000987 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000024 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= 2.96D-11 DEPred=-6.94D-12 R=-4.26D+00 Trust test=-4.26D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 Eigenvalues --- 0.00191 0.00253 0.00306 0.00397 0.00505 Eigenvalues --- 0.00806 0.00944 0.01207 0.01438 0.01628 Eigenvalues --- 0.01797 0.01923 0.02046 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02250 0.02253 0.02268 0.02299 0.02398 Eigenvalues --- 0.02486 0.02505 0.03103 0.04643 0.04644 Eigenvalues --- 0.04882 0.05111 0.05455 0.05540 0.05582 Eigenvalues --- 0.05754 0.06031 0.06590 0.06701 0.07160 Eigenvalues --- 0.07413 0.08536 0.08577 0.09887 0.12622 Eigenvalues --- 0.15013 0.15576 0.15823 0.15895 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16018 0.16108 0.16201 0.16913 0.18487 Eigenvalues --- 0.18966 0.19295 0.20765 0.22011 0.22105 Eigenvalues --- 0.22397 0.22976 0.23046 0.23365 0.23868 Eigenvalues --- 0.23983 0.24561 0.24778 0.24850 0.24975 Eigenvalues --- 0.25067 0.25135 0.25824 0.26181 0.26629 Eigenvalues --- 0.27453 0.29392 0.29503 0.29513 0.31140 Eigenvalues --- 0.32523 0.33479 0.34436 0.34486 0.34519 Eigenvalues --- 0.34588 0.34697 0.34803 0.35316 0.35357 Eigenvalues --- 0.35415 0.35440 0.35475 0.35492 0.35617 Eigenvalues --- 0.35691 0.35967 0.36064 0.36385 0.37010 Eigenvalues --- 0.39851 0.40392 0.41014 0.41839 0.42341 Eigenvalues --- 0.42880 0.44285 0.45364 0.45695 0.46547 Eigenvalues --- 0.46742 0.46822 0.47485 0.47530 0.47893 Eigenvalues --- 0.48032 0.48458 0.49136 0.50807 0.51413 Eigenvalues --- 0.52265 0.53693 0.54106 0.56078 0.59245 Eigenvalues --- 0.63741 0.67494 1.26073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.21885800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90724449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 -0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11218 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96065 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89038 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 -0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 -0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000019 0.000004 NO Predicted change in Energy=-8.663788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979440 6.699202 2 9 0 -1.993400 10.817136 2.790044 3 9 0 2.391254 9.345363 -0.041545 4 8 0 1.083784 8.428267 4.480474 5 7 0 1.110920 11.214481 5.090748 6 7 0 2.125434 10.941162 5.939225 7 7 0 2.681435 12.650956 4.565653 8 7 0 -0.489314 7.380106 6.492298 9 7 0 3.766270 4.199841 11.972368 10 6 0 3.039737 11.827363 5.584466 11 6 0 1.459935 12.231508 4.281595 12 6 0 -0.109708 10.439033 5.114135 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379649 15 6 0 -1.369705 7.119356 3.455900 16 6 0 -1.475291 7.895658 5.810217 17 6 0 -2.183646 7.277654 8.054275 18 6 0 -0.864022 7.030413 7.772157 19 6 0 2.981166 4.681891 11.262228 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110568 6.362939 10.063666 22 6 0 0.820036 5.787096 10.912866 23 6 0 2.016340 5.273746 10.389949 24 6 0 2.265928 5.345726 9.012311 25 6 0 1.325506 5.920975 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302955 9.709539 0.659563 29 6 0 0.339076 10.493225 0.044144 30 6 0 -0.779464 10.860591 0.785692 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997230 11.884332 6.085027 33 1 0 0.802079 12.631986 3.522962 34 1 0 0.898578 7.980669 5.330048 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733842 7.070004 8.960846 37 1 0 -1.020662 6.776335 10.485661 38 1 0 0.630856 5.739831 11.979835 39 1 0 3.190892 4.948710 8.607879 40 1 0 1.514013 5.969832 7.105399 41 1 0 1.960967 8.672115 2.421672 42 1 0 0.462184 10.806228 -0.986530 43 1 0 -1.566010 11.471828 0.357069 44 1 0 -0.941687 11.087883 4.836113 45 1 0 -0.251797 10.115165 6.146515 46 1 0 -0.489979 6.497027 3.635538 47 1 0 -2.265061 6.519397 3.637532 48 1 0 -1.371443 7.427340 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446986 3.884318 5.610105 2.852395 0.000000 6 N 5.938584 5.186282 6.195712 3.086687 1.350502 7 N 7.633004 5.326328 5.677801 4.515623 2.192191 8 N 2.556053 5.270877 7.406148 2.760565 4.384920 9 N 9.349231 12.699507 13.141582 9.011315 10.179035 10 C 7.218849 5.844811 6.183271 4.074114 2.083198 11 C 6.596151 4.018793 5.280788 3.826968 1.345691 12 C 4.088701 3.015403 5.833691 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715542 3.808666 5.597504 2.963546 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927502 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582981 12.242191 7.976690 9.179309 20 C 3.982869 7.642691 9.472002 4.748935 6.060292 21 C 4.699279 8.734444 10.829094 6.071581 7.054035 22 C 6.073834 9.959767 11.624504 6.958521 7.964808 23 C 6.764682 10.225739 11.204226 6.763324 8.012094 24 C 6.297186 9.316373 9.898743 5.606877 7.152271 25 C 4.981852 7.997033 8.962359 4.469004 6.128712 26 C 5.267953 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844043 3.617364 2.352948 4.949714 5.155983 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611390 1.354436 4.068841 3.688089 3.682701 32 H 8.006543 6.919788 6.823518 4.796576 3.125392 33 H 6.777108 3.412558 5.102262 4.320583 2.136037 34 H 4.099455 4.781287 5.739729 0.977968 3.249598 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448625 7.257276 10.605985 6.040933 6.851025 37 H 4.423466 8.746246 11.360596 6.574180 7.303826 38 H 6.770122 10.822107 12.673296 7.979551 8.812592 39 H 7.122450 9.755127 9.735631 5.795058 7.480399 40 H 4.926396 7.377031 7.952520 3.622048 5.632730 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374141 2.555514 4.510065 5.769501 5.444254 44 H 4.150814 2.316421 6.159255 3.361929 2.072212 45 H 3.497265 3.846016 6.772768 2.721229 2.044538 46 H 4.208527 4.651718 5.471331 2.630653 5.189883 47 H 3.463544 4.388917 6.572896 3.945770 5.962625 48 H 4.611341 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445733 0.000000 9 N 9.194377 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356710 2.087242 12 C 2.434906 3.603320 3.376458 10.049184 3.473855 13 C 3.298017 4.422617 2.970498 10.011732 4.295823 14 C 4.612068 5.903650 2.477587 10.051342 5.733580 15 C 5.743615 6.945638 3.172191 10.364943 6.792591 16 C 4.717728 6.437404 1.305059 8.894107 5.991222 17 C 6.038453 8.044370 2.306736 7.760534 7.354152 18 C 5.252661 7.378512 1.378669 6.862472 6.560187 19 C 8.261060 10.413450 6.486665 1.163211 9.126784 20 C 5.643295 7.882909 2.462904 5.393125 6.869456 21 C 6.555216 8.806963 3.732660 4.832392 7.736123 22 C 7.280492 9.532287 4.877857 3.510303 8.354863 23 C 7.206972 9.422738 5.089866 2.592215 8.190843 24 C 6.385335 8.562231 4.252120 3.510843 7.372959 25 C 5.552230 7.754781 2.871218 4.833503 6.672265 26 C 4.023637 4.382610 4.427036 11.345403 4.659529 27 C 4.397724 4.502633 5.181923 11.509090 4.787839 28 C 5.483449 5.080324 6.531408 12.822023 5.635269 29 C 6.176059 5.530506 7.208081 13.915275 6.306239 30 C 5.916404 5.428751 6.690539 13.790251 6.208798 31 C 4.909160 4.873856 5.366006 12.571993 5.434683 32 H 2.101058 2.151168 6.370479 9.683261 1.081943 33 H 3.232411 2.149312 6.169838 12.299592 3.147114 34 H 3.262023 5.057120 1.907288 8.163255 4.409800 35 H 5.086765 6.131312 3.322083 10.947809 6.144511 36 H 6.908591 8.932524 3.350790 7.717419 8.207717 37 H 6.921979 9.124867 4.073551 5.635897 8.125358 38 H 8.110276 10.341113 5.835952 3.493201 9.152131 39 H 6.645780 8.713422 4.891961 3.494518 7.515300 40 H 5.142755 7.242279 2.525487 5.647382 6.241133 41 H 4.189129 4.576779 4.923735 10.699353 4.595932 42 H 7.123952 6.257382 8.281095 14.916246 7.131933 43 H 6.713333 6.094532 7.452684 14.704768 6.976029 44 H 3.262762 3.955169 4.085976 10.978894 4.118082 45 H 2.525167 4.187268 2.767043 9.223692 3.752561 46 H 5.647805 6.985258 2.990135 9.638229 6.683539 47 H 6.642759 7.932544 3.470416 10.546412 7.752801 48 H 6.086722 6.954827 4.179229 11.326938 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392900 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214532 4.789569 4.817725 3.915581 4.672538 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394234 8.972025 8.928023 8.919940 9.263373 20 C 7.400214 5.369013 5.282797 4.933538 5.478287 21 C 8.386831 6.411896 6.528331 6.146302 6.769060 22 C 9.268962 7.492010 7.594918 7.344600 7.885190 23 C 9.275345 7.683390 7.629001 7.543365 7.934268 24 C 8.393051 6.839678 6.597896 6.599036 6.872939 25 C 7.414568 5.641185 5.342684 5.237064 5.562507 26 C 3.319221 2.518462 1.525002 2.538022 2.997935 27 C 3.752179 3.588007 2.534612 3.622775 3.664311 28 C 4.416344 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220241 6.637669 7.643383 33 H 1.081055 2.858711 3.601435 4.874307 5.925389 34 H 4.414069 2.665860 1.923667 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131684 5.747489 5.877018 4.951739 5.671661 37 H 8.625701 6.564944 6.820687 6.312892 7.046775 38 H 10.104065 8.352770 8.556472 8.275314 8.863565 39 H 8.645929 7.296839 6.939025 7.074730 7.214821 40 H 6.869162 5.155129 4.627047 4.613643 4.791250 41 H 4.047175 3.828713 2.726224 3.862669 3.817600 42 H 5.547979 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081059 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811293 4.223434 45 H 3.299524 1.091278 2.177372 2.732894 4.178995 46 H 6.091291 4.227324 2.788576 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722661 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425324 25 C 4.161930 3.764117 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616151 11.491721 7.770021 32 H 6.777428 7.956297 7.073804 8.928099 7.173416 33 H 5.731557 7.623400 7.225591 11.307018 8.092833 34 H 2.423436 4.173219 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607629 2.940736 37 H 4.829012 2.741440 2.729871 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883546 4.634032 2.675957 3.408616 40 H 3.784473 4.035275 2.687834 4.592446 2.152612 41 H 4.888045 7.130818 6.269245 9.752852 6.897613 42 H 7.643363 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787466 8.671937 13.627272 9.876284 44 H 3.379927 5.139735 5.008936 9.885366 6.130795 45 H 2.556608 3.927221 3.540229 8.132837 4.485807 46 H 2.766990 4.796157 4.187604 8.573795 5.083958 47 H 2.690426 4.482098 4.395358 9.435853 5.582047 48 H 3.436361 5.706850 5.403199 10.241527 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036419 9.077375 9.031161 7.922444 6.712287 27 C 8.698166 9.605363 9.359122 8.136814 7.052807 28 C 10.081416 10.988584 10.717536 9.473045 8.413668 29 C 10.846763 11.853610 11.708623 10.518437 9.377626 30 C 10.332333 11.439335 11.457360 10.361728 9.131683 31 C 8.978979 10.109984 10.189819 9.146866 7.884985 32 H 7.949174 8.401123 8.133641 7.370195 6.859666 33 H 9.105750 10.072909 10.137733 9.239339 8.180758 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546275 6.171287 36 H 2.932187 4.252797 5.275709 5.288996 4.291960 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247644 9.040211 8.662875 7.388801 6.406120 42 H 11.923829 12.919573 12.745510 11.534617 10.415802 43 H 11.065130 12.224330 12.325102 11.275020 10.012259 44 H 7.095292 8.254024 8.567333 7.791135 6.554766 45 H 5.426161 6.526799 6.825724 6.107313 4.917472 46 H 6.440712 7.428300 7.307538 6.150626 4.920054 47 H 6.779493 7.936282 8.091797 7.127104 5.814749 48 H 7.831962 8.934999 8.935016 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627693 5.616323 6.436187 7.197884 7.207483 33 H 3.174471 3.708088 4.121969 4.109847 3.623778 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340728 9.143896 10.514518 11.166443 10.527522 38 H 10.055700 10.629355 12.014943 12.850704 12.390319 39 H 8.144596 8.173936 9.455449 10.593019 10.578311 40 H 5.893394 6.117257 7.455116 8.467755 8.313739 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937796 4.995692 4.060036 45 H 3.463041 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956952 5.402402 48 H 2.666402 3.192201 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471670 0.000000 33 H 3.117147 4.163190 0.000000 34 H 4.434957 5.040855 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860976 8.761017 8.544528 5.215983 5.207847 37 H 9.150442 8.404549 9.278481 5.631541 6.818161 38 H 11.044733 9.156207 10.910995 7.022300 8.942664 39 H 9.441113 7.424137 9.518168 5.019129 8.084071 40 H 7.126781 6.495294 7.597697 2.752108 5.630494 41 H 3.369654 5.280613 4.270414 3.172604 4.523829 42 H 3.390749 7.979084 4.876929 6.933497 6.066673 43 H 2.136507 7.995580 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673825 3.644904 2.556495 45 H 4.109436 4.603038 3.785244 2.558525 3.022951 46 H 4.246892 7.426849 6.270551 2.645874 3.063030 47 H 4.426082 8.601689 6.839899 3.874086 2.512168 48 H 3.062228 7.887435 5.749504 3.741718 2.475644 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302931 4.960188 4.306942 0.000000 40 H 4.764172 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804091 10.085928 7.324316 5.425808 42 H 11.096136 12.249492 13.922049 11.567586 9.485588 43 H 9.734725 11.177363 13.144227 11.543615 9.235716 44 H 6.030637 7.107255 9.061308 8.306254 6.113474 45 H 4.832599 5.528755 7.345083 6.678523 4.606661 46 H 5.807076 6.876324 8.453218 6.377324 4.041516 47 H 5.372206 6.965014 8.864991 7.545783 5.158442 48 H 6.702995 8.111937 9.924034 8.087224 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128209 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671642128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000026 0.000001 -0.000004 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3298 3015. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000065 0.000000739 0.000000277 2 9 0.000000342 0.000001099 0.000000676 3 9 -0.000000430 0.000000338 -0.000000132 4 8 -0.000000169 -0.000000080 0.000000004 5 7 0.000000741 -0.000000122 0.000000357 6 7 0.000000698 -0.000000540 0.000000123 7 7 0.000001127 -0.000000518 0.000000471 8 7 -0.000000223 0.000000058 -0.000000120 9 7 -0.000000433 -0.000002047 -0.000001170 10 6 0.000001012 -0.000000771 0.000000252 11 6 0.000000799 -0.000000184 0.000000407 12 6 0.000000473 0.000000188 0.000000414 13 6 -0.000000039 0.000000317 0.000000074 14 6 -0.000000159 0.000000759 0.000000208 15 6 -0.000000632 0.000000798 -0.000000036 16 6 -0.000000173 0.000000430 0.000000075 17 6 -0.000000007 0.000000229 0.000000165 18 6 -0.000000114 -0.000000054 -0.000000046 19 6 -0.000000201 -0.000001821 -0.000000814 20 6 -0.000000191 -0.000000488 -0.000000301 21 6 -0.000000031 -0.000000639 -0.000000366 22 6 -0.000000273 -0.000000976 -0.000000477 23 6 -0.000000333 -0.000001277 -0.000000829 24 6 -0.000000415 -0.000001139 -0.000000892 25 6 -0.000000493 -0.000000681 -0.000000554 26 6 0.000000001 0.000000534 0.000000172 27 6 -0.000000302 0.000000376 0.000000071 28 6 -0.000000242 0.000000497 0.000000127 29 6 -0.000000104 0.000000907 0.000000289 30 6 0.000000036 0.000001114 0.000000531 31 6 0.000000178 0.000000838 0.000000585 32 1 0.000001025 -0.000001136 0.000000114 33 1 0.000000921 0.000000194 0.000000617 34 1 -0.000000133 -0.000000108 -0.000000233 35 1 -0.000000025 0.000000906 0.000000395 36 1 0.000000014 0.000000299 0.000000142 37 1 0.000000141 -0.000000473 -0.000000119 38 1 0.000000032 -0.000001192 -0.000000477 39 1 -0.000000590 -0.000001342 -0.000000952 40 1 -0.000000497 -0.000000607 -0.000000571 41 1 -0.000000337 0.000000060 -0.000000202 42 1 -0.000000159 0.000001052 0.000000348 43 1 0.000000192 0.000001400 0.000000715 44 1 0.000000676 0.000000467 0.000000580 45 1 0.000000532 0.000000027 0.000000321 46 1 -0.000000817 0.000000538 -0.000000242 47 1 -0.000000794 0.000001043 -0.000000011 48 1 -0.000000689 0.000000988 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000031 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= 3.64D-12 DEPred=-8.66D-12 R=-4.20D-01 Trust test=-4.20D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 Eigenvalues --- 0.00189 0.00253 0.00307 0.00398 0.00511 Eigenvalues --- 0.00803 0.00944 0.01201 0.01436 0.01629 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02074 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02250 0.02253 0.02268 0.02299 0.02398 Eigenvalues --- 0.02486 0.02503 0.03101 0.04643 0.04651 Eigenvalues --- 0.04880 0.05112 0.05456 0.05540 0.05582 Eigenvalues --- 0.05756 0.06020 0.06593 0.06700 0.07155 Eigenvalues --- 0.07413 0.08507 0.08574 0.09885 0.12625 Eigenvalues --- 0.15034 0.15568 0.15820 0.15896 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16016 Eigenvalues --- 0.16018 0.16108 0.16195 0.16912 0.18465 Eigenvalues --- 0.18949 0.19290 0.20814 0.22010 0.22123 Eigenvalues --- 0.22387 0.22973 0.23057 0.23362 0.23857 Eigenvalues --- 0.23980 0.24549 0.24776 0.24850 0.24973 Eigenvalues --- 0.25067 0.25138 0.25819 0.26180 0.26615 Eigenvalues --- 0.27453 0.29392 0.29470 0.29501 0.31130 Eigenvalues --- 0.32557 0.33480 0.34440 0.34496 0.34519 Eigenvalues --- 0.34597 0.34701 0.34803 0.35321 0.35362 Eigenvalues --- 0.35416 0.35443 0.35475 0.35491 0.35621 Eigenvalues --- 0.35692 0.35967 0.36068 0.36396 0.37037 Eigenvalues --- 0.39785 0.40404 0.41069 0.41860 0.42340 Eigenvalues --- 0.42909 0.44248 0.45365 0.45716 0.46536 Eigenvalues --- 0.46749 0.46823 0.47493 0.47518 0.47881 Eigenvalues --- 0.48018 0.48450 0.49124 0.50787 0.51414 Eigenvalues --- 0.52273 0.53677 0.54100 0.56071 0.59269 Eigenvalues --- 0.63741 0.67551 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.22125238D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88978937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.930811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979449 6.699207 2 9 0 -1.993402 10.817135 2.790041 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083784 8.428273 4.480476 5 7 0 1.110921 11.214483 5.090747 6 7 0 2.125426 10.941171 5.939237 7 7 0 2.681445 12.650949 4.565653 8 7 0 -0.489314 7.380109 6.492300 9 7 0 3.766270 4.199832 11.972365 10 6 0 3.039734 11.827365 5.584477 11 6 0 1.459946 12.231501 4.281587 12 6 0 -0.109709 10.439039 5.114131 13 6 0 -0.053205 9.196324 4.182529 14 6 0 -1.352520 8.344489 4.379651 15 6 0 -1.369706 7.119357 3.455904 16 6 0 -1.475290 7.895663 5.810219 17 6 0 -2.183644 7.277661 8.054279 18 6 0 -0.864021 7.030417 7.772159 19 6 0 2.981167 4.681885 11.262225 20 6 0 0.123651 6.433704 8.681932 21 6 0 -0.110573 6.362923 10.063665 22 6 0 0.820030 5.787079 10.912863 23 6 0 2.016341 5.273743 10.389947 24 6 0 2.265935 5.345739 9.012311 25 6 0 1.325513 5.920990 8.171960 26 6 0 0.071778 9.645977 2.730695 27 6 0 1.188308 9.284859 1.974575 28 6 0 1.302952 9.709534 0.659560 29 6 0 0.339072 10.493219 0.044140 30 6 0 -0.779468 10.860585 0.785688 31 6 0 -0.891989 10.436121 2.099957 32 1 0 3.997223 11.884336 6.085048 33 1 0 0.802100 12.631972 3.522943 34 1 0 0.898578 7.980675 5.330050 35 1 0 -2.210885 8.979396 4.143959 36 1 0 -2.733839 7.070014 8.960850 37 1 0 -1.020673 6.776308 10.485661 38 1 0 0.630844 5.739800 11.979831 39 1 0 3.190904 4.948734 8.607879 40 1 0 1.514025 5.969860 7.105402 41 1 0 1.960966 8.672115 2.421672 42 1 0 0.462179 10.806219 -0.986535 43 1 0 -1.566014 11.471821 0.357064 44 1 0 -0.941686 11.087890 4.836105 45 1 0 -0.251802 10.115173 6.146511 46 1 0 -0.489979 6.497029 3.635542 47 1 0 -2.265062 6.519399 3.637537 48 1 0 -1.371444 7.427339 2.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246563 4.795749 0.000000 5 N 5.446983 3.884321 5.610108 2.852391 0.000000 6 N 5.938573 5.186286 6.195729 3.086691 1.350502 7 N 7.633001 5.326337 5.677802 4.515614 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699511 13.141583 9.011318 10.179041 10 C 7.218840 5.844818 6.183287 4.074112 2.083198 11 C 6.596151 4.018800 5.280780 3.826957 1.345691 12 C 4.088699 3.015401 5.833692 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008582 5.879163 2.439828 3.848515 15 C 3.715543 3.808665 5.597503 2.963548 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268571 17 C 1.714640 6.346359 9.526145 4.977154 5.927500 18 C 2.543228 6.358949 8.775520 4.072238 5.347595 19 C 8.188873 11.582984 12.242192 7.976692 9.179314 20 C 3.982869 7.642693 9.472002 4.748936 6.060294 21 C 4.699278 8.734452 10.829098 6.071587 7.054049 22 C 6.073834 9.959774 11.624509 6.958526 7.964821 23 C 6.764683 10.225742 11.204226 6.763326 8.012098 24 C 6.297187 9.316371 9.898738 5.606873 7.152264 25 C 4.981853 7.997029 8.962354 4.468999 6.128702 26 C 5.267952 2.374889 3.627073 2.359808 3.018257 27 C 6.424965 3.624380 2.348506 2.650322 3.666056 28 C 7.595394 4.078195 1.344831 4.035971 4.683712 29 C 7.844042 3.617364 2.352949 4.949714 5.155988 30 C 6.931759 2.343705 3.610220 4.799928 4.715118 31 C 5.611389 1.354436 4.068841 3.688089 3.682705 32 H 8.006531 6.919796 6.823542 4.796577 3.125392 33 H 6.777113 3.412566 5.102238 4.320568 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249596 35 H 2.845804 2.292962 6.231536 3.357354 4.114173 36 H 2.448624 7.257275 10.605984 6.040933 6.851023 37 H 4.423466 8.746259 11.360605 6.574190 7.303848 38 H 6.770122 10.822118 12.673303 7.979559 8.812611 39 H 7.122451 9.755122 9.735622 5.795050 7.480385 40 H 4.926397 7.377022 7.952509 3.622035 5.632709 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877504 4.504722 2.597775 5.994099 6.125430 43 H 7.374140 2.555514 4.510065 5.769501 5.444259 44 H 4.150817 2.316418 6.159252 3.361929 2.072212 45 H 3.497260 3.846012 6.772770 2.721231 2.044538 46 H 4.208527 4.651717 5.471330 2.630655 5.189882 47 H 3.463546 4.388915 6.572895 3.945771 5.962624 48 H 4.611342 3.467547 4.882061 3.365594 5.263496 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445730 0.000000 9 N 9.194381 11.289712 7.632513 0.000000 10 C 1.321800 1.358184 5.749470 9.975581 0.000000 11 C 2.203547 1.322380 5.676520 11.356712 2.087242 12 C 2.434906 3.603320 3.376463 10.049194 3.473855 13 C 3.298021 4.422615 2.970500 10.011736 4.295825 14 C 4.612068 5.903649 2.477587 10.051343 5.733579 15 C 5.743618 6.945637 3.172189 10.364940 6.792593 16 C 4.717724 6.437401 1.305059 8.894108 5.991217 17 C 6.038443 8.044366 2.306736 7.760535 7.354142 18 C 5.252655 7.378508 1.378669 6.862473 6.560180 19 C 8.261063 10.413448 6.486666 1.163211 9.126781 20 C 5.643292 7.882906 2.462904 5.393126 6.869451 21 C 6.555223 8.806973 3.732661 4.832392 7.736129 22 C 7.280500 9.532296 4.877859 3.510303 8.354870 23 C 7.206973 9.422735 5.089866 2.592216 8.190839 24 C 6.385326 8.562214 4.252118 3.510844 7.372943 25 C 5.552218 7.754762 2.871216 4.833503 6.672247 26 C 4.023647 4.382612 4.427037 11.345405 4.659538 27 C 4.397739 4.502633 5.181923 11.509092 4.787850 28 C 5.483464 5.080327 6.531408 12.822024 5.635284 29 C 6.176074 5.530514 7.208082 13.915277 6.306255 30 C 5.916415 5.428762 6.690540 13.790254 6.208812 31 C 4.909168 4.873864 5.366007 12.571997 5.434693 32 H 2.101058 2.151169 6.370473 9.683256 1.081943 33 H 3.232411 2.149312 6.169838 12.299594 3.147114 34 H 3.262024 5.057111 1.907288 8.163258 4.409797 35 H 5.086765 6.131314 3.322083 10.947811 6.144511 36 H 6.908579 8.932519 3.350790 7.717421 8.207706 37 H 6.921993 9.124888 4.073554 5.635897 8.125373 38 H 8.110290 10.341130 5.835954 3.493201 9.152145 39 H 6.645765 8.713395 4.891959 3.494519 7.515276 40 H 5.142731 7.242247 2.525483 5.647383 6.241103 41 H 4.189144 4.576774 4.923735 10.699354 4.595942 42 H 7.123967 6.257392 8.281095 14.916248 7.131951 43 H 6.713343 6.094544 7.452685 14.704771 6.976043 44 H 3.262760 3.955171 4.085984 10.978907 4.118081 45 H 2.525163 4.187268 2.767048 9.223705 3.752559 46 H 5.647809 6.985254 2.990133 9.638225 6.683540 47 H 6.642760 7.932542 3.470414 10.546407 7.752802 48 H 6.086727 6.954826 4.179227 11.326935 6.993703 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392895 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534455 0.000000 16 C 5.454523 2.969530 2.522582 1.504341 2.481249 17 C 7.214533 4.789571 4.817726 3.915582 4.672538 18 C 6.681032 4.387801 4.270131 3.670766 4.346687 19 C 10.394236 8.972034 8.928027 8.919940 9.263370 20 C 7.400215 5.369020 5.282800 4.933538 5.478285 21 C 8.386845 6.411912 6.528339 6.146304 6.769056 22 C 9.268975 7.492026 7.594925 7.344602 7.885186 23 C 9.275346 7.683399 7.629004 7.543366 7.934265 24 C 8.393038 6.839678 6.597894 6.599034 6.872937 25 C 7.414555 5.641183 5.342680 5.237062 5.562506 26 C 3.319218 2.518462 1.525002 2.538021 2.997934 27 C 3.752171 3.588007 2.534612 3.622775 3.664310 28 C 4.416338 4.729798 3.809706 4.770111 4.655282 29 C 4.715287 5.090102 4.354547 5.125932 5.093426 30 C 4.372150 4.400192 3.851721 4.424443 4.634136 31 C 3.676207 3.114034 2.564714 3.127941 3.614931 32 H 3.132215 4.460769 5.220245 6.637669 7.643386 33 H 1.081055 2.858711 3.601427 4.874305 5.925382 34 H 4.414061 2.665862 1.923668 2.470437 3.065844 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131685 5.747490 5.877018 4.951739 5.671661 37 H 8.625725 6.564966 6.820699 6.312897 7.046771 38 H 10.104086 8.352790 8.556482 8.275317 8.863561 39 H 8.645908 7.296833 6.939019 7.074727 7.214820 40 H 6.869135 5.155118 4.627037 4.613639 4.791251 41 H 4.047163 3.828714 2.726225 3.862669 3.817599 42 H 5.547979 6.138403 5.438438 6.176504 6.056733 43 H 5.013524 5.081058 4.701134 5.099705 5.346521 44 H 2.717200 1.091096 2.189653 2.811296 4.223435 45 H 3.299526 1.091278 2.177372 2.732892 4.178994 46 H 6.091285 4.227325 2.788577 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406291 3.774379 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452422 2.425325 25 C 4.161928 3.764119 2.486912 3.718375 1.402648 26 C 3.865292 6.247911 5.756147 10.290469 6.763032 27 C 4.872041 7.236139 6.550309 10.519609 7.365543 28 C 6.126830 8.529491 7.903322 11.853699 8.745300 29 C 6.579276 8.992565 8.553403 12.907273 9.546597 30 C 5.875444 8.224443 7.967943 12.730929 9.097448 31 C 4.534337 6.862812 6.616152 11.491724 7.770023 32 H 6.777422 7.956284 7.073794 8.928093 7.173407 33 H 5.731558 7.623406 7.225594 11.307021 8.092836 34 H 2.423435 4.173218 3.158108 7.099993 3.772101 35 H 2.119435 4.264651 4.333175 9.802843 5.702965 36 H 3.491722 1.080603 2.216027 6.607631 2.940737 37 H 4.829015 2.741437 2.729872 4.583053 2.163398 38 H 6.866415 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784471 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130818 6.269246 9.752853 6.897614 42 H 7.643362 10.059195 9.629652 13.924255 10.616626 43 H 6.521813 8.787466 8.671937 13.627275 9.876286 44 H 3.379933 5.139742 5.008945 9.885378 6.130805 45 H 2.556607 3.927221 3.540235 8.132849 4.485815 46 H 2.766990 4.796157 4.187602 8.573791 5.083955 47 H 2.690425 4.482097 4.395356 9.435849 5.582043 48 H 3.436361 5.706850 5.403198 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036426 9.077381 9.031163 7.922441 6.712283 27 C 8.698172 9.605368 9.359123 8.136810 7.052802 28 C 10.081421 10.988589 10.717537 9.473041 8.413663 29 C 10.846769 11.853616 11.708624 10.518433 9.377622 30 C 10.332340 11.439342 11.457362 10.361725 9.131679 31 C 8.978986 10.109991 10.189822 9.146863 7.884982 32 H 7.949176 8.401126 8.133634 7.370176 6.859645 33 H 9.105767 10.072925 10.137735 9.239328 8.180746 34 H 5.103198 5.998820 5.846318 4.729863 3.535679 35 H 6.804423 8.074367 8.403195 7.546273 6.171285 36 H 2.932184 4.252795 5.275711 5.289000 4.291963 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247649 9.040216 8.662876 7.388797 6.406115 42 H 11.923835 12.919578 12.745511 11.534613 10.415797 43 H 11.065137 12.224336 12.325104 11.275018 10.012255 44 H 7.095311 8.254043 8.567344 7.791138 6.554767 45 H 5.426179 6.526817 6.825736 6.107316 4.917472 46 H 6.440706 7.428294 7.307534 6.150624 4.920052 47 H 6.779486 7.936275 8.091793 7.127104 5.814750 48 H 7.831959 8.934995 8.935013 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627704 5.616340 6.436208 7.197905 7.207500 33 H 3.174460 3.708068 4.121949 4.109833 3.623773 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340740 9.143906 10.514528 11.166453 10.527534 38 H 10.055709 10.629363 12.014951 12.850713 12.390329 39 H 8.144589 8.173928 9.455441 10.593011 10.578304 40 H 5.893384 6.117246 7.455105 8.467745 8.313729 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745719 3.997018 4.937792 4.995688 4.060032 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324184 3.653418 4.731941 5.436454 5.219780 47 H 4.007327 4.726412 5.637023 5.956950 5.402400 48 H 2.666401 3.192200 3.926336 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471682 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040853 4.990943 0.000000 35 H 2.835397 7.123700 4.775463 3.474625 0.000000 36 H 7.860976 8.761001 8.544535 5.215983 5.207847 37 H 9.150454 8.404560 9.278510 5.631549 6.818166 38 H 11.044743 9.156217 10.911018 7.022307 8.942667 39 H 9.441106 7.424110 9.518147 5.019123 8.084068 40 H 7.126771 6.495262 7.597670 2.752095 5.630490 41 H 3.369654 5.280628 4.270391 3.172605 4.523830 42 H 3.390749 7.979107 4.876916 6.933497 6.066673 43 H 2.136507 7.995597 4.120279 6.556897 4.579150 44 H 2.813144 5.156259 2.673831 3.644906 2.556497 45 H 4.109433 4.603035 3.785247 2.558528 3.022947 46 H 4.246891 7.426853 6.270541 2.645875 3.063030 47 H 4.426080 8.601690 6.839895 3.874086 2.512167 48 H 3.062226 7.887441 5.749496 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312196 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306942 0.000000 40 H 4.764177 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804100 10.085936 7.324308 5.425797 42 H 11.096136 12.249502 13.922057 11.567578 9.485578 43 H 9.734724 11.177375 13.144237 11.543608 9.235707 44 H 6.030643 7.107282 9.061332 8.306252 6.113465 45 H 4.832598 5.528779 7.345105 6.678522 4.606652 46 H 5.807075 6.876318 8.453212 6.377323 4.041518 47 H 5.372206 6.965005 8.864982 7.545784 5.158447 48 H 6.702995 8.111935 9.924030 8.087222 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482281 5.996108 4.538612 0.000000 45 H 4.566529 7.201920 6.089774 1.771802 0.000000 46 H 3.494512 6.390565 6.054324 4.766697 4.410517 47 H 4.896103 6.869986 5.981359 4.904997 4.824702 48 H 3.557334 5.128207 4.538722 4.413890 4.739010 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670867788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000017 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3119 1485. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000713 0.000000366 2 9 0.000000280 0.000001113 0.000000675 3 9 -0.000000479 0.000000344 -0.000000093 4 8 -0.000000103 -0.000000031 -0.000000224 5 7 0.000000704 -0.000000105 0.000000277 6 7 0.000000818 -0.000000678 0.000000283 7 7 0.000000911 -0.000000537 0.000000333 8 7 -0.000000154 0.000000030 -0.000000023 9 7 -0.000000403 -0.000002063 -0.000001145 10 6 0.000000908 -0.000000787 0.000000181 11 6 0.000001007 -0.000000030 0.000000528 12 6 0.000000510 0.000000134 0.000000352 13 6 0.000000081 0.000000328 0.000000255 14 6 -0.000000196 0.000000600 0.000000149 15 6 -0.000000640 0.000000819 -0.000000007 16 6 -0.000000097 0.000000450 0.000000177 17 6 -0.000000018 0.000000308 0.000000033 18 6 -0.000000164 -0.000000025 -0.000000153 19 6 -0.000000486 -0.000001645 -0.000001075 20 6 -0.000000190 -0.000000468 -0.000000364 21 6 -0.000000027 -0.000000655 -0.000000277 22 6 0.000000067 -0.000001110 -0.000000545 23 6 -0.000000320 -0.000001294 -0.000000737 24 6 -0.000000499 -0.000001150 -0.000000668 25 6 -0.000000334 -0.000000780 -0.000000530 26 6 -0.000000051 0.000000531 0.000000304 27 6 -0.000000090 0.000000297 -0.000000062 28 6 -0.000000297 0.000000578 0.000000013 29 6 -0.000000130 0.000000900 0.000000391 30 6 0.000000149 0.000001070 0.000000501 31 6 0.000000034 0.000001014 0.000000337 32 1 0.000001040 -0.000001146 0.000000107 33 1 0.000000929 0.000000179 0.000000663 34 1 -0.000000212 -0.000000163 -0.000000088 35 1 -0.000000057 0.000000968 0.000000388 36 1 0.000000034 0.000000276 0.000000131 37 1 0.000000118 -0.000000431 -0.000000118 38 1 0.000000028 -0.000001157 -0.000000526 39 1 -0.000000652 -0.000001331 -0.000000944 40 1 -0.000000533 -0.000000617 -0.000000582 41 1 -0.000000325 0.000000030 -0.000000151 42 1 -0.000000156 0.000001030 0.000000398 43 1 0.000000214 0.000001374 0.000000749 44 1 0.000000612 0.000000471 0.000000571 45 1 0.000000530 0.000000059 0.000000376 46 1 -0.000000786 0.000000540 -0.000000231 47 1 -0.000000799 0.000001040 -0.000000010 48 1 -0.000000689 0.000001007 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000038 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= -3.77D-11 DEPred=-2.93D-12 R= 1.29D+01 Trust test= 1.29D+01 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 Eigenvalues --- 0.00191 0.00261 0.00305 0.00399 0.00496 Eigenvalues --- 0.00807 0.00945 0.01210 0.01434 0.01629 Eigenvalues --- 0.01797 0.01923 0.02046 0.02068 0.02075 Eigenvalues --- 0.02129 0.02142 0.02166 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02250 0.02254 0.02268 0.02299 0.02398 Eigenvalues --- 0.02486 0.02504 0.03105 0.04638 0.04646 Eigenvalues --- 0.04894 0.05114 0.05453 0.05538 0.05583 Eigenvalues --- 0.05741 0.06033 0.06596 0.06699 0.07157 Eigenvalues --- 0.07408 0.08510 0.08566 0.09882 0.12619 Eigenvalues --- 0.15023 0.15566 0.15823 0.15894 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16107 0.16192 0.16912 0.18498 Eigenvalues --- 0.18966 0.19278 0.20830 0.22012 0.22121 Eigenvalues --- 0.22386 0.22973 0.23048 0.23362 0.23857 Eigenvalues --- 0.23976 0.24563 0.24787 0.24847 0.24973 Eigenvalues --- 0.25068 0.25132 0.25814 0.26178 0.26627 Eigenvalues --- 0.27460 0.29394 0.29470 0.29503 0.31131 Eigenvalues --- 0.32545 0.33484 0.34444 0.34498 0.34522 Eigenvalues --- 0.34623 0.34702 0.34804 0.35320 0.35362 Eigenvalues --- 0.35415 0.35445 0.35476 0.35493 0.35622 Eigenvalues --- 0.35696 0.35966 0.36061 0.36402 0.37056 Eigenvalues --- 0.39805 0.40406 0.41021 0.41838 0.42338 Eigenvalues --- 0.42872 0.44336 0.45361 0.45723 0.46546 Eigenvalues --- 0.46741 0.46822 0.47486 0.47536 0.47883 Eigenvalues --- 0.48029 0.48486 0.49145 0.50768 0.51408 Eigenvalues --- 0.52316 0.53684 0.54104 0.56060 0.59257 Eigenvalues --- 0.63697 0.67618 1.26079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.81575413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90782665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 -0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.586616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979443 6.699203 2 9 0 -1.993399 10.817134 2.790043 3 9 0 2.391259 9.345367 -0.041543 4 8 0 1.083786 8.428267 4.480475 5 7 0 1.110917 11.214483 5.090747 6 7 0 2.125435 10.941165 5.939220 7 7 0 2.681424 12.650968 4.565654 8 7 0 -0.489314 7.380103 6.492298 9 7 0 3.766266 4.199832 11.972367 10 6 0 3.039732 11.827372 5.584461 11 6 0 1.459924 12.231516 4.281598 12 6 0 -0.109709 10.439031 5.114135 13 6 0 -0.053203 9.196320 4.182530 14 6 0 -1.352518 8.344483 4.379648 15 6 0 -1.369701 7.119353 3.455900 16 6 0 -1.475289 7.895656 5.810216 17 6 0 -2.183644 7.277657 8.054276 18 6 0 -0.864021 7.030414 7.772157 19 6 0 2.981163 4.681885 11.262228 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110561 6.362952 10.063668 22 6 0 0.820042 5.787108 10.912867 23 6 0 2.016338 5.273742 10.389948 24 6 0 2.265919 5.345707 9.012308 25 6 0 1.325499 5.920958 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709541 0.659564 29 6 0 0.339078 10.493227 0.044145 30 6 0 -0.779463 10.860590 0.785692 31 6 0 -0.891985 10.436122 2.099960 32 1 0 3.997227 11.884342 6.085020 33 1 0 0.802064 12.631994 3.522969 34 1 0 0.898580 7.980668 5.330048 35 1 0 -2.210883 8.979391 4.143955 36 1 0 -2.733839 7.070010 8.960848 37 1 0 -1.020648 6.776362 10.485664 38 1 0 0.630867 5.739854 11.979838 39 1 0 3.190878 4.948679 8.607875 40 1 0 1.514000 5.969805 7.105395 41 1 0 1.960971 8.672118 2.421674 42 1 0 0.462187 10.806230 -0.986529 43 1 0 -1.566008 11.471826 0.357069 44 1 0 -0.941690 11.087879 4.836115 45 1 0 -0.251796 10.115162 6.146515 46 1 0 -0.489974 6.497025 3.635539 47 1 0 -2.265057 6.519394 3.637530 48 1 0 -1.371437 7.427337 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927368 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446982 3.884315 5.610104 2.852397 0.000000 6 N 5.938583 5.186279 6.195704 3.086686 1.350502 7 N 7.632999 5.326323 5.677804 4.515629 2.192191 8 N 2.556054 5.270877 7.406148 2.760565 4.384924 9 N 9.349230 12.699508 13.141583 9.011316 10.179043 10 C 7.218847 5.844807 6.183266 4.074116 2.083198 11 C 6.596144 4.018788 5.280794 3.826975 1.345691 12 C 4.088696 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886247 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715545 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233782 7.162048 2.932704 4.268573 17 C 1.714640 6.346356 9.526145 4.977154 5.927499 18 C 2.543228 6.358947 8.775520 4.072237 5.347596 19 C 8.188872 11.582982 12.242193 7.976691 9.179316 20 C 3.982868 7.642690 9.472003 4.748935 6.060295 21 C 4.699279 8.734440 10.829090 6.071576 7.054028 22 C 6.073834 9.959763 11.624501 6.958517 7.964804 23 C 6.764682 10.225739 11.204227 6.763325 8.012099 24 C 6.297185 9.316377 9.898748 5.606883 7.152287 25 C 4.981852 7.997037 8.962365 4.469011 6.128728 26 C 5.267952 2.374890 3.627073 2.359807 3.018253 27 C 6.424966 3.624381 2.348506 2.650321 3.666052 28 C 7.595395 4.078195 1.344831 4.035970 4.683707 29 C 7.844042 3.617364 2.352948 4.949714 5.155980 30 C 6.931758 2.343705 3.610220 4.799928 4.715111 31 C 5.611388 1.354436 4.068841 3.688089 3.682699 32 H 8.006542 6.919784 6.823510 4.796578 3.125392 33 H 6.777099 3.412553 5.102274 4.320591 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249602 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448625 7.257273 10.605985 6.040932 6.851021 37 H 4.423467 8.746237 11.360589 6.574172 7.303809 38 H 6.770123 10.822101 12.673291 7.979546 8.812581 39 H 7.122449 9.755135 9.735640 5.795067 7.480423 40 H 4.926395 7.377039 7.952530 3.622061 5.632756 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877504 4.504722 2.597775 5.994098 6.125422 43 H 7.374139 2.555514 4.510064 5.769501 5.444251 44 H 4.150805 2.316421 6.159256 3.361929 2.072212 45 H 3.497261 3.846018 6.772768 2.721228 2.044539 46 H 4.208529 4.651719 5.471333 2.630653 5.189884 47 H 3.463549 4.388917 6.572897 3.945769 5.962625 48 H 4.611344 3.467550 4.882062 3.365591 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194388 11.289729 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975598 0.000000 11 C 2.203547 1.322380 5.676525 11.356720 2.087242 12 C 2.434907 3.603320 3.376459 10.049186 3.473856 13 C 3.298016 4.422620 2.970499 10.011733 4.295823 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743614 6.945641 3.172189 10.364940 6.792592 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038453 8.044367 2.306736 7.760534 7.354152 18 C 5.252665 7.378514 1.378669 6.862472 6.560191 19 C 8.261070 10.413464 6.486665 1.163211 9.126798 20 C 5.643300 7.882915 2.462904 5.393125 6.869464 21 C 6.555211 8.806957 3.732658 4.832392 7.736118 22 C 7.280490 9.532284 4.877856 3.510303 8.354862 23 C 7.206981 9.422750 5.089865 2.592215 8.190855 24 C 6.385355 8.562255 4.252120 3.510843 7.372984 25 C 5.552251 7.754803 2.871219 4.833503 6.672289 26 C 4.023633 4.382610 4.427036 11.345404 4.659526 27 C 4.397718 4.502636 5.181924 11.509091 4.787835 28 C 5.483442 5.080325 6.531408 12.822024 5.635264 29 C 6.176052 5.530504 7.208082 13.915276 6.306233 30 C 5.916398 5.428747 6.690540 13.790252 6.208792 31 C 4.909156 4.873853 5.366006 12.571994 5.434678 32 H 2.101058 2.151168 6.370486 9.683279 1.081943 33 H 3.232411 2.149312 6.169841 12.299601 3.147114 34 H 3.262025 5.057127 1.907289 8.163256 4.409806 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908591 8.932519 3.350790 7.717418 8.207716 37 H 6.921964 9.124848 4.073549 5.635898 8.125342 38 H 8.110268 10.341103 5.835951 3.493201 9.152122 39 H 6.645809 8.713458 4.891962 3.494518 7.515337 40 H 5.142786 7.242314 2.525489 5.647382 6.241169 41 H 4.189123 4.576784 4.923736 10.699354 4.595930 42 H 7.123945 6.257380 8.281095 14.916247 7.131926 43 H 6.713328 6.094526 7.452685 14.704769 6.976023 44 H 3.262763 3.955168 4.085975 10.978895 4.118081 45 H 2.525169 4.187268 2.767044 9.223693 3.752562 46 H 5.647804 6.985263 2.990133 9.638225 6.683541 47 H 6.642759 7.932546 3.470415 10.546409 7.752803 48 H 6.086719 6.954828 4.179227 11.326935 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214528 4.789564 4.817724 3.915582 4.672540 18 C 6.681032 4.387795 4.270128 3.670766 4.346688 19 C 10.394243 8.972027 8.928024 8.919939 9.263370 20 C 7.400217 5.369012 5.282797 4.933538 5.478286 21 C 8.386823 6.411887 6.528327 6.146300 6.769061 22 C 9.268958 7.492004 7.594914 7.344599 7.885190 23 C 9.275353 7.683391 7.629001 7.543365 7.934266 24 C 8.393070 6.839687 6.597901 6.599037 6.872935 25 C 7.414587 5.641194 5.342689 5.237064 5.562503 26 C 3.319224 2.518462 1.525002 2.538022 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715289 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637670 7.643383 33 H 1.081055 2.858710 3.601439 4.874308 5.925392 34 H 4.414076 2.665861 1.923668 2.470438 3.065843 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131677 5.747483 5.877017 4.951739 5.671663 37 H 8.625682 6.564928 6.820678 6.312890 7.046778 38 H 10.104054 8.352760 8.556466 8.275312 8.863567 39 H 8.645958 7.296853 6.939034 7.074732 7.214815 40 H 6.869191 5.155146 4.627058 4.613645 4.791243 41 H 4.047182 3.828713 2.726224 3.862669 3.817600 42 H 5.547980 6.138404 5.438438 6.176504 6.056735 43 H 5.013514 5.081059 4.701135 5.099706 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732895 4.178995 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290468 6.763031 27 C 4.872042 7.236139 6.550308 10.519608 7.365542 28 C 6.126830 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992564 8.553402 12.907272 9.546596 30 C 5.875444 8.224442 7.967941 12.730927 9.097447 31 C 4.534337 6.862810 6.616151 11.491722 7.770021 32 H 6.777431 7.956299 7.073810 8.928116 7.173426 33 H 5.731556 7.623393 7.225590 11.307026 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752853 6.897614 42 H 7.643363 10.059195 9.629652 13.924255 10.616625 43 H 6.521813 8.787464 8.671936 13.627273 9.876284 44 H 3.379924 5.139728 5.008932 9.885366 6.130793 45 H 2.556608 3.927216 3.540227 8.132837 4.485805 46 H 2.766990 4.796159 4.187603 8.573792 5.083956 47 H 2.690426 4.482102 4.395359 9.435851 5.582046 48 H 3.436361 5.706852 5.403199 10.241525 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077371 9.031161 7.922449 6.712292 27 C 8.698162 9.605360 9.359123 8.136820 7.052813 28 C 10.081412 10.988581 10.717537 9.473050 8.413673 29 C 10.846759 11.853607 11.708624 10.518442 9.377631 30 C 10.332329 11.439332 11.457361 10.361732 9.131687 31 C 8.978974 10.109980 10.189819 9.146871 7.884990 32 H 7.949171 8.401124 8.133657 7.370224 6.859692 33 H 9.105741 10.072904 10.137739 9.239356 8.180774 34 H 5.103188 5.998812 5.846317 4.729871 3.535690 35 H 6.804418 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247640 9.040208 8.662876 7.388807 6.406126 42 H 11.923825 12.919569 12.745511 11.534622 10.415806 43 H 11.065125 12.224326 12.325102 11.275025 10.012263 44 H 7.095282 8.254017 8.567333 7.791142 6.554773 45 H 5.426151 6.526791 6.825724 6.107320 4.917480 46 H 6.440712 7.428299 7.307535 6.150620 4.920048 47 H 6.779497 7.936284 8.091795 7.127098 5.814743 48 H 7.831962 8.934998 8.935014 7.822214 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627689 5.616318 6.436180 7.197876 7.207475 33 H 3.174477 3.708099 4.121980 4.109854 3.623781 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002117 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033385 9.220697 37 H 8.340720 9.143888 10.514510 11.166435 10.527514 38 H 10.055694 10.629349 12.014937 12.850698 12.390313 39 H 8.144605 8.173946 9.455458 10.593028 10.578319 40 H 5.893405 6.117268 7.455126 8.467764 8.313747 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937797 4.995693 4.060037 45 H 3.463041 4.490922 5.717379 6.142555 5.438062 46 H 3.324185 3.653420 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192200 3.926338 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471664 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040860 4.990960 0.000000 35 H 2.835396 7.123700 4.775457 3.474626 0.000000 36 H 7.860974 8.761018 8.544519 5.215983 5.207847 37 H 9.150433 8.404535 9.278461 5.631533 6.818157 38 H 11.044727 9.156200 10.910982 7.022295 8.942662 39 H 9.441121 7.424178 9.518195 5.019137 8.084073 40 H 7.126790 6.495332 7.597723 2.752121 5.630496 41 H 3.369654 5.280609 4.270426 3.172604 4.523829 42 H 3.390749 7.979074 4.876936 6.933497 6.066672 43 H 2.136507 7.995573 4.120277 6.556898 4.579149 44 H 2.813148 5.156260 2.673822 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022954 46 H 4.246893 7.426851 6.270557 2.645872 3.063030 47 H 4.426082 8.601690 6.839900 3.874085 2.512167 48 H 3.062229 7.887433 5.749508 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804083 10.085923 7.324326 5.425820 42 H 11.096136 12.249484 13.922043 11.567594 9.485597 43 H 9.734723 11.177355 13.144221 11.543623 9.235724 44 H 6.030629 7.107237 9.061296 8.306267 6.113487 45 H 4.832594 5.528737 7.345071 6.678536 4.606677 46 H 5.807078 6.876326 8.453219 6.377317 4.041506 47 H 5.372210 6.965022 8.864996 7.545773 5.158430 48 H 6.702998 8.111939 9.924035 8.087218 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494514 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981361 4.904993 4.824705 48 H 3.557334 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670548663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000024 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3110 758. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000115 0.000000721 0.000000283 2 9 0.000000385 0.000001083 0.000000653 3 9 -0.000000395 0.000000326 -0.000000165 4 8 -0.000000180 -0.000000079 -0.000000024 5 7 0.000000789 -0.000000157 0.000000444 6 7 0.000000603 -0.000000482 0.000000048 7 7 0.000001216 -0.000000421 0.000000375 8 7 -0.000000253 0.000000122 -0.000000212 9 7 -0.000000384 -0.000002083 -0.000001121 10 6 0.000000965 -0.000000858 0.000000310 11 6 0.000000716 -0.000000301 0.000000491 12 6 0.000000539 0.000000236 0.000000387 13 6 -0.000000042 0.000000355 0.000000049 14 6 -0.000000178 0.000000675 0.000000215 15 6 -0.000000657 0.000000833 -0.000000035 16 6 -0.000000173 0.000000466 0.000000084 17 6 -0.000000075 0.000000271 0.000000152 18 6 -0.000000090 -0.000000085 -0.000000030 19 6 -0.000000467 -0.000001644 -0.000001065 20 6 -0.000000179 -0.000000487 -0.000000323 21 6 -0.000000028 -0.000000657 -0.000000268 22 6 -0.000000118 -0.000001051 -0.000000534 23 6 -0.000000223 -0.000001351 -0.000000710 24 6 -0.000000434 -0.000001141 -0.000000715 25 6 -0.000000412 -0.000000709 -0.000000573 26 6 0.000000020 0.000000528 0.000000113 27 6 -0.000000371 0.000000387 0.000000145 28 6 -0.000000240 0.000000480 0.000000165 29 6 -0.000000088 0.000000914 0.000000240 30 6 -0.000000019 0.000001125 0.000000608 31 6 0.000000204 0.000000798 0.000000620 32 1 0.000001040 -0.000001120 0.000000114 33 1 0.000000932 0.000000218 0.000000605 34 1 -0.000000131 -0.000000116 -0.000000201 35 1 -0.000000002 0.000000912 0.000000402 36 1 -0.000000007 0.000000279 0.000000161 37 1 0.000000123 -0.000000484 -0.000000127 38 1 0.000000004 -0.000001185 -0.000000514 39 1 -0.000000617 -0.000001316 -0.000000969 40 1 -0.000000501 -0.000000599 -0.000000575 41 1 -0.000000355 0.000000072 -0.000000207 42 1 -0.000000155 0.000001058 0.000000324 43 1 0.000000183 0.000001410 0.000000700 44 1 0.000000682 0.000000458 0.000000614 45 1 0.000000543 0.000000055 0.000000287 46 1 -0.000000811 0.000000539 -0.000000244 47 1 -0.000000784 0.000001034 -0.000000021 48 1 -0.000000688 0.000000972 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000609 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 0.000000042 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= 3.23D-11 DEPred=-7.59D-12 R=-4.26D+00 Trust test=-4.26D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 Eigenvalues --- 0.00191 0.00251 0.00308 0.00401 0.00517 Eigenvalues --- 0.00803 0.00943 0.01198 0.01438 0.01628 Eigenvalues --- 0.01797 0.01922 0.02045 0.02068 0.02075 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02250 0.02253 0.02268 0.02299 0.02398 Eigenvalues --- 0.02486 0.02502 0.03098 0.04638 0.04646 Eigenvalues --- 0.04871 0.05113 0.05457 0.05539 0.05581 Eigenvalues --- 0.05758 0.06016 0.06585 0.06700 0.07159 Eigenvalues --- 0.07408 0.08504 0.08574 0.09884 0.12625 Eigenvalues --- 0.15032 0.15571 0.15808 0.15900 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16016 Eigenvalues --- 0.16018 0.16107 0.16194 0.16917 0.18459 Eigenvalues --- 0.18943 0.19270 0.20810 0.22009 0.22108 Eigenvalues --- 0.22375 0.22973 0.23051 0.23363 0.23853 Eigenvalues --- 0.23976 0.24536 0.24779 0.24848 0.24974 Eigenvalues --- 0.25068 0.25136 0.25816 0.26181 0.26608 Eigenvalues --- 0.27448 0.29389 0.29488 0.29498 0.31128 Eigenvalues --- 0.32563 0.33489 0.34440 0.34495 0.34518 Eigenvalues --- 0.34595 0.34699 0.34802 0.35319 0.35362 Eigenvalues --- 0.35415 0.35443 0.35474 0.35491 0.35620 Eigenvalues --- 0.35690 0.35965 0.36061 0.36385 0.37058 Eigenvalues --- 0.39795 0.40398 0.40984 0.41835 0.42344 Eigenvalues --- 0.42913 0.44238 0.45364 0.45779 0.46537 Eigenvalues --- 0.46756 0.46825 0.47489 0.47528 0.47880 Eigenvalues --- 0.48023 0.48460 0.49104 0.50782 0.51400 Eigenvalues --- 0.52269 0.53673 0.54098 0.56081 0.59270 Eigenvalues --- 0.63741 0.67558 1.26051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.56295445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90617043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 -0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10541 0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00002 -0.00002 -1.55478 D15 2.58225 -0.00000 0.00000 -0.00002 -0.00002 2.58223 D16 0.54377 -0.00000 0.00000 -0.00002 -0.00002 0.54375 D17 1.55441 -0.00000 0.00000 -0.00002 -0.00002 1.55439 D18 -0.59176 -0.00000 0.00000 -0.00002 -0.00002 -0.59178 D19 -2.63024 -0.00000 0.00000 -0.00002 -0.00002 -2.63026 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 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0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000024 0.000004 NO Predicted change in Energy=-1.100040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979447 6.699206 2 9 0 -1.993401 10.817137 2.790042 3 9 0 2.391248 9.345354 -0.041549 4 8 0 1.083783 8.428273 4.480476 5 7 0 1.110923 11.214483 5.090746 6 7 0 2.125426 10.941170 5.939239 7 7 0 2.681450 12.650945 4.565652 8 7 0 -0.489313 7.380111 6.492301 9 7 0 3.766271 4.199835 11.972365 10 6 0 3.039736 11.827363 5.584479 11 6 0 1.459951 12.231498 4.281584 12 6 0 -0.109708 10.439040 5.114130 13 6 0 -0.053206 9.196325 4.182529 14 6 0 -1.352521 8.344490 4.379652 15 6 0 -1.369707 7.119359 3.455904 16 6 0 -1.475290 7.895664 5.810220 17 6 0 -2.183645 7.277658 8.054278 18 6 0 -0.864021 7.030417 7.772159 19 6 0 2.981167 4.681887 11.262226 20 6 0 0.123651 6.433704 8.681932 21 6 0 -0.110577 6.362916 10.063665 22 6 0 0.820027 5.787072 10.912863 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265939 5.345748 9.012313 25 6 0 1.325517 5.920998 8.171961 26 6 0 0.071777 9.645977 2.730695 27 6 0 1.188306 9.284858 1.974574 28 6 0 1.302949 9.709532 0.659559 29 6 0 0.339070 10.493218 0.044140 30 6 0 -0.779469 10.860586 0.785688 31 6 0 -0.891989 10.436122 2.099958 32 1 0 3.997224 11.884334 6.085051 33 1 0 0.802106 12.631969 3.522939 34 1 0 0.898578 7.980676 5.330049 35 1 0 -2.210885 8.979398 4.143960 36 1 0 -2.733841 7.070011 8.960849 37 1 0 -1.020679 6.776294 10.485659 38 1 0 0.630838 5.739787 11.979829 39 1 0 3.190911 4.948749 8.607882 40 1 0 1.514032 5.969873 7.105404 41 1 0 1.960964 8.672113 2.421670 42 1 0 0.462177 10.806218 -0.986536 43 1 0 -1.566014 11.471822 0.357064 44 1 0 -0.941685 11.087892 4.836105 45 1 0 -0.251801 10.115174 6.146511 46 1 0 -0.489981 6.497029 3.635543 47 1 0 -2.265064 6.519401 3.637538 48 1 0 -1.371446 7.427341 2.407505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717683 5.423025 0.000000 4 O 4.639044 4.246563 4.795749 0.000000 5 N 5.446985 3.884321 5.610109 2.852390 0.000000 6 N 5.938574 5.186286 6.195733 3.086691 1.350502 7 N 7.633004 5.326338 5.677803 4.515612 2.192191 8 N 2.556053 5.270878 7.406147 2.760565 4.384920 9 N 9.349231 12.699511 13.141583 9.011317 10.179039 10 C 7.218842 5.844819 6.183291 4.074111 2.083198 11 C 6.596155 4.018801 5.280779 3.826954 1.345691 12 C 4.088702 3.015401 5.833692 2.422627 1.446305 13 C 4.036804 2.886245 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848515 15 C 3.715541 3.808665 5.597501 2.963548 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268571 17 C 1.714640 6.346360 9.526145 4.977155 5.927502 18 C 2.543228 6.358950 8.775520 4.072238 5.347596 19 C 8.188873 11.582984 12.242192 7.976692 9.179312 20 C 3.982869 7.642693 9.472002 4.748937 6.060294 21 C 4.699278 8.734455 10.829100 6.071589 7.054054 22 C 6.073834 9.959776 11.624510 6.958528 7.964826 23 C 6.764683 10.225742 11.204226 6.763326 8.012097 24 C 6.297187 9.316369 9.898736 5.606871 7.152258 25 C 4.981854 7.997028 8.962352 4.468997 6.128696 26 C 5.267953 2.374889 3.627073 2.359808 3.018257 27 C 6.424965 3.624380 2.348506 2.650322 3.666057 28 C 7.595394 4.078195 1.344831 4.035971 4.683714 29 C 7.844042 3.617364 2.352949 4.949714 5.155989 30 C 6.931760 2.343705 3.610221 4.799928 4.715119 31 C 5.611390 1.354436 4.068841 3.688089 3.682706 32 H 8.006532 6.919797 6.823548 4.796577 3.125392 33 H 6.777118 3.412567 5.102233 4.320564 2.136037 34 H 4.099454 4.781286 5.739728 0.977968 3.249595 35 H 2.845804 2.292962 6.231536 3.357354 4.114173 36 H 2.448624 7.257277 10.605984 6.040934 6.851026 37 H 4.423465 8.746263 11.360609 6.574194 7.303858 38 H 6.770121 10.822121 12.673306 7.979563 8.812618 39 H 7.122451 9.755118 9.735618 5.795046 7.480375 40 H 4.926398 7.377019 7.952504 3.622029 5.632697 41 H 6.561016 4.513738 2.589565 2.251129 3.782880 42 H 8.877504 4.504722 2.597775 5.994099 6.125431 43 H 7.374141 2.555514 4.510065 5.769501 5.444260 44 H 4.150821 2.316418 6.159252 3.361929 2.072213 45 H 3.497263 3.846011 6.772770 2.721230 2.044538 46 H 4.208525 4.651717 5.471329 2.630656 5.189882 47 H 3.463542 4.388916 6.572894 3.945771 5.962624 48 H 4.611341 3.467547 4.882060 3.365594 5.263496 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452402 6.445728 0.000000 9 N 9.194378 11.289707 7.632513 0.000000 10 C 1.321800 1.358184 5.749468 9.975576 0.000000 11 C 2.203547 1.322380 5.676518 11.356709 2.087242 12 C 2.434906 3.603320 3.376463 10.049193 3.473855 13 C 3.298022 4.422615 2.970500 10.011736 4.295825 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743618 6.945636 3.172190 10.364941 6.792593 16 C 4.717723 6.437401 1.305059 8.894107 5.991217 17 C 6.038444 8.044369 2.306736 7.760535 7.354144 18 C 5.252655 7.378508 1.378669 6.862473 6.560179 19 C 8.261060 10.413443 6.486666 1.163211 9.126777 20 C 5.643290 7.882905 2.462904 5.393126 6.869449 21 C 6.555228 8.806978 3.732662 4.832392 7.736133 22 C 7.280504 9.532299 4.877859 3.510302 8.354873 23 C 7.206971 9.422732 5.089866 2.592215 8.190835 24 C 6.385318 8.562205 4.252118 3.510843 7.372933 25 C 5.552210 7.754753 2.871216 4.833503 6.672237 26 C 4.023649 4.382612 4.427036 11.345405 4.659539 27 C 4.397742 4.502633 5.181923 11.509092 4.787853 28 C 5.483468 5.080328 6.531408 12.822024 5.635288 29 C 6.176077 5.530516 7.208081 13.915277 6.306259 30 C 5.916417 5.428763 6.690540 13.790254 6.208814 31 C 4.909170 4.873865 5.366007 12.571996 5.434695 32 H 2.101058 2.151169 6.370471 9.683250 1.081943 33 H 3.232411 2.149312 6.169837 12.299592 3.147114 34 H 3.262024 5.057109 1.907288 8.163258 4.409795 35 H 5.086764 6.131315 3.322083 10.947810 6.144512 36 H 6.908580 8.932523 3.350790 7.717421 8.207708 37 H 6.922002 9.124898 4.073556 5.635897 8.125383 38 H 8.110297 10.341138 5.835955 3.493201 9.152151 39 H 6.645753 8.713380 4.891958 3.494518 7.515261 40 H 5.142717 7.242232 2.525482 5.647382 6.241087 41 H 4.189147 4.576774 4.923734 10.699354 4.595944 42 H 7.123971 6.257394 8.281095 14.916247 7.131955 43 H 6.713345 6.094546 7.452685 14.704771 6.976046 44 H 3.262759 3.955172 4.085984 10.978906 4.118081 45 H 2.525162 4.187268 2.767048 9.223705 3.752558 46 H 5.647810 6.985253 2.990134 9.638226 6.683540 47 H 6.642761 7.932542 3.470415 10.546408 7.752802 48 H 6.086728 6.954826 4.179228 11.326936 6.993703 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392894 1.554160 0.000000 14 C 4.798796 2.543851 1.566109 0.000000 15 C 5.901075 3.918877 2.564166 1.534455 0.000000 16 C 5.454523 2.969531 2.522582 1.504341 2.481249 17 C 7.214537 4.789574 4.817727 3.915581 4.672536 18 C 6.681033 4.387803 4.270131 3.670767 4.346687 19 C 10.394233 8.972034 8.928027 8.919940 9.263370 20 C 7.400215 5.369021 5.282800 4.933538 5.478285 21 C 8.386851 6.411917 6.528342 6.146305 6.769056 22 C 9.268979 7.492030 7.594928 7.344603 7.885185 23 C 9.275344 7.683399 7.629004 7.543366 7.934266 24 C 8.393031 6.839675 6.597893 6.599035 6.872940 25 C 7.414547 5.641179 5.342678 5.237061 5.562508 26 C 3.319217 2.518462 1.525002 2.538021 2.997934 27 C 3.752170 3.588007 2.534612 3.622774 3.664309 28 C 4.416337 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125931 5.093425 30 C 4.372150 4.400192 3.851721 4.424443 4.634136 31 C 3.676207 3.114034 2.564714 3.127941 3.614930 32 H 3.132215 4.460769 5.220245 6.637669 7.643386 33 H 1.081055 2.858712 3.601426 4.874305 5.925380 34 H 4.414058 2.665862 1.923668 2.470437 3.065845 35 H 4.906132 2.736189 2.168900 1.093366 2.154239 36 H 8.131689 5.747493 5.877020 4.951739 5.671659 37 H 8.625736 6.564975 6.820704 6.312898 7.046770 38 H 10.104094 8.352796 8.556486 8.275318 8.863560 39 H 8.645895 7.296827 6.939016 7.074727 7.214822 40 H 6.869121 5.155110 4.627032 4.613638 4.791255 41 H 4.047161 3.828715 2.726225 3.862668 3.817598 42 H 5.547979 6.138404 5.438438 6.176503 6.056732 43 H 5.013525 5.081057 4.701134 5.099705 5.346521 44 H 2.717201 1.091096 2.189654 2.811297 4.223436 45 H 3.299526 1.091278 2.177372 2.732892 4.178993 46 H 6.091284 4.227325 2.788577 2.170434 1.092466 47 H 6.849714 4.710568 3.515004 2.171271 1.092979 48 H 5.882934 4.241242 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722664 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406290 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865292 6.247912 5.756147 10.290469 6.763033 27 C 4.872041 7.236139 6.550309 10.519609 7.365543 28 C 6.126829 8.529491 7.903322 11.853699 8.745300 29 C 6.579276 8.992565 8.553403 12.907273 9.546597 30 C 5.875444 8.224444 7.967943 12.730928 9.097449 31 C 4.534337 6.862813 6.616153 11.491724 7.770023 32 H 6.777421 7.956284 7.073793 8.928087 7.173404 33 H 5.731559 7.623410 7.225596 11.307018 8.092836 34 H 2.423435 4.173219 3.158108 7.099993 3.772102 35 H 2.119435 4.264651 4.333175 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752853 6.897613 42 H 7.643362 10.059196 9.629652 13.924255 10.616626 43 H 6.521813 8.787467 8.671938 13.627275 9.876286 44 H 3.379934 5.139745 5.008947 9.885377 6.130807 45 H 2.556608 3.927225 3.540236 8.132849 4.485817 46 H 2.766990 4.796155 4.187601 8.573792 5.083955 47 H 2.690425 4.482095 4.395355 9.435850 5.582043 48 H 3.436361 5.706849 5.403198 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077384 9.031163 7.922439 6.712281 27 C 8.698174 9.605370 9.359123 8.136808 7.052800 28 C 10.081424 10.988591 10.717537 9.473039 8.413661 29 C 10.846772 11.853618 11.708625 10.518432 9.377620 30 C 10.332342 11.439344 11.457362 10.361723 9.131677 31 C 8.978989 10.109993 10.189822 9.146862 7.884980 32 H 7.949179 8.401128 8.133629 7.370164 6.859634 33 H 9.105773 10.072929 10.137734 9.239321 8.180739 34 H 5.103200 5.998822 5.846319 4.729861 3.535677 35 H 6.804424 8.074368 8.403195 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662876 7.388795 6.406112 42 H 11.923838 12.919580 12.745511 11.534611 10.415795 43 H 11.065140 12.224339 12.325104 11.275016 10.012253 44 H 7.095316 8.254047 8.567345 7.791135 6.554764 45 H 5.426185 6.526821 6.825736 6.107313 4.917469 46 H 6.440706 7.428294 7.307535 6.150626 4.920055 47 H 6.779484 7.936273 8.091794 7.127107 5.814753 48 H 7.831959 8.934995 8.935014 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395981 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382709 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627706 5.616344 6.436213 7.197910 7.207503 33 H 3.174457 3.708064 4.121944 4.109830 3.623771 34 H 3.195852 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340744 9.143910 10.514532 11.166457 10.527538 38 H 10.055712 10.629366 12.014954 12.850716 12.390332 39 H 8.144586 8.173924 9.455437 10.593008 10.578301 40 H 5.893380 6.117241 7.455101 8.467741 8.313725 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997019 4.937793 4.995689 4.060032 45 H 3.463040 4.490924 5.717380 6.142555 5.438059 46 H 3.324183 3.653417 4.731939 5.436453 5.219779 47 H 4.007327 4.726411 5.637022 5.956949 5.402400 48 H 2.666401 3.192198 3.926335 4.232134 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471684 0.000000 33 H 3.117143 4.163190 0.000000 34 H 4.434957 5.040851 4.990940 0.000000 35 H 2.835397 7.123700 4.775464 3.474625 0.000000 36 H 7.860977 8.761002 8.544540 5.215983 5.207847 37 H 9.150459 8.404569 9.278521 5.631554 6.818168 38 H 11.044746 9.156223 10.911026 7.022310 8.942668 39 H 9.441102 7.424092 9.518135 5.019119 8.084067 40 H 7.126767 6.495245 7.597658 2.752089 5.630489 41 H 3.369654 5.280632 4.270386 3.172604 4.523829 42 H 3.390749 7.979112 4.876913 6.933497 6.066673 43 H 2.136507 7.995600 4.120279 6.556897 4.579150 44 H 2.813144 5.156259 2.673834 3.644906 2.556498 45 H 4.109433 4.603034 3.785248 2.558528 3.022947 46 H 4.246891 7.426853 6.270538 2.645875 3.063030 47 H 4.426080 8.601690 6.839894 3.874086 2.512167 48 H 3.062226 7.887443 5.749493 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804104 10.085939 7.324304 5.425791 42 H 11.096136 12.249506 13.922061 11.567574 9.485574 43 H 9.734725 11.177379 13.144240 11.543605 9.235704 44 H 6.030647 7.107290 9.061338 8.306246 6.113459 45 H 4.832602 5.528789 7.345112 6.678515 4.606644 46 H 5.807073 6.876316 8.453211 6.377327 4.041522 47 H 5.372203 6.965002 8.864980 7.545789 5.158453 48 H 6.702994 8.111934 9.924030 8.087224 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482282 5.996108 4.538612 0.000000 45 H 4.566529 7.201920 6.089773 1.771802 0.000000 46 H 3.494511 6.390565 6.054323 4.766698 4.410517 47 H 4.896102 6.869985 5.981359 4.904998 4.824702 48 H 3.557333 5.128206 4.538722 4.413891 4.739010 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670966896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000027 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000118 0.000000709 0.000000381 2 9 0.000000261 0.000001113 0.000000677 3 9 -0.000000487 0.000000354 -0.000000095 4 8 -0.000000079 -0.000000029 -0.000000319 5 7 0.000000634 -0.000000109 0.000000231 6 7 0.000000926 -0.000000674 0.000000349 7 7 0.000000891 -0.000000572 0.000000326 8 7 -0.000000202 0.000000033 -0.000000037 9 7 -0.000000456 -0.000002034 -0.000001193 10 6 0.000000885 -0.000000799 0.000000183 11 6 0.000001042 0.000000028 0.000000550 12 6 0.000000507 0.000000047 0.000000328 13 6 0.000000119 0.000000427 0.000000252 14 6 -0.000000199 0.000000560 0.000000166 15 6 -0.000000626 0.000000815 0.000000009 16 6 -0.000000043 0.000000427 0.000000151 17 6 -0.000000002 0.000000334 0.000000003 18 6 -0.000000171 -0.000000065 -0.000000053 19 6 -0.000000303 -0.000001753 -0.000000915 20 6 -0.000000199 -0.000000456 -0.000000348 21 6 -0.000000058 -0.000000627 -0.000000353 22 6 0.000000028 -0.000001085 -0.000000557 23 6 -0.000000378 -0.000001269 -0.000000738 24 6 -0.000000525 -0.000001129 -0.000000771 25 6 -0.000000352 -0.000000772 -0.000000534 26 6 -0.000000035 0.000000511 0.000000341 27 6 -0.000000050 0.000000289 -0.000000106 28 6 -0.000000339 0.000000584 0.000000037 29 6 -0.000000112 0.000000899 0.000000391 30 6 0.000000181 0.000001061 0.000000459 31 6 -0.000000007 0.000001050 0.000000334 32 1 0.000001018 -0.000001143 0.000000090 33 1 0.000000920 0.000000183 0.000000655 34 1 -0.000000235 -0.000000194 -0.000000000 35 1 -0.000000067 0.000000990 0.000000377 36 1 0.000000066 0.000000271 0.000000127 37 1 0.000000127 -0.000000424 -0.000000120 38 1 0.000000033 -0.000001158 -0.000000499 39 1 -0.000000631 -0.000001348 -0.000000941 40 1 -0.000000541 -0.000000620 -0.000000585 41 1 -0.000000320 0.000000033 -0.000000149 42 1 -0.000000157 0.000001023 0.000000416 43 1 0.000000209 0.000001372 0.000000755 44 1 0.000000614 0.000000482 0.000000543 45 1 0.000000520 0.000000065 0.000000412 46 1 -0.000000790 0.000000548 -0.000000233 47 1 -0.000000807 0.000001035 -0.000000010 48 1 -0.000000690 0.000001016 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000048 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= -2.64D-11 DEPred=-1.10D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 Eigenvalues --- 0.00191 0.00262 0.00304 0.00399 0.00494 Eigenvalues --- 0.00808 0.00946 0.01210 0.01434 0.01630 Eigenvalues --- 0.01797 0.01923 0.02046 0.02068 0.02075 Eigenvalues --- 0.02129 0.02142 0.02166 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02251 0.02254 0.02268 0.02299 0.02398 Eigenvalues --- 0.02486 0.02504 0.03105 0.04637 0.04647 Eigenvalues --- 0.04897 0.05115 0.05453 0.05537 0.05583 Eigenvalues --- 0.05735 0.06035 0.06596 0.06700 0.07158 Eigenvalues --- 0.07405 0.08507 0.08566 0.09884 0.12619 Eigenvalues --- 0.15023 0.15573 0.15818 0.15895 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16018 0.16106 0.16192 0.16908 0.18506 Eigenvalues --- 0.18977 0.19270 0.20849 0.22012 0.22129 Eigenvalues --- 0.22398 0.22973 0.23048 0.23361 0.23854 Eigenvalues --- 0.23973 0.24565 0.24796 0.24848 0.24974 Eigenvalues --- 0.25069 0.25133 0.25813 0.26180 0.26629 Eigenvalues --- 0.27464 0.29390 0.29466 0.29502 0.31125 Eigenvalues --- 0.32548 0.33487 0.34442 0.34494 0.34522 Eigenvalues --- 0.34618 0.34701 0.34803 0.35321 0.35364 Eigenvalues --- 0.35415 0.35442 0.35475 0.35493 0.35623 Eigenvalues --- 0.35697 0.35967 0.36062 0.36386 0.37068 Eigenvalues --- 0.39784 0.40418 0.41007 0.41828 0.42339 Eigenvalues --- 0.42876 0.44363 0.45360 0.45732 0.46540 Eigenvalues --- 0.46735 0.46821 0.47478 0.47534 0.47881 Eigenvalues --- 0.48032 0.48504 0.49142 0.50773 0.51422 Eigenvalues --- 0.52331 0.53691 0.54104 0.56058 0.59257 Eigenvalues --- 0.63696 0.67619 1.26070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.46195597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90835434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 -0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 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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=-1.437792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979445 6.699203 2 9 0 -1.993399 10.817132 2.790043 3 9 0 2.391260 9.345369 -0.041542 4 8 0 1.083786 8.428268 4.480475 5 7 0 1.110916 11.214485 5.090747 6 7 0 2.125435 10.941167 5.939218 7 7 0 2.681420 12.650973 4.565655 8 7 0 -0.489313 7.380102 6.492297 9 7 0 3.766265 4.199828 11.972367 10 6 0 3.039730 11.827375 5.584461 11 6 0 1.459920 12.231519 4.281599 12 6 0 -0.109709 10.439031 5.114135 13 6 0 -0.053203 9.196320 4.182530 14 6 0 -1.352517 8.344482 4.379648 15 6 0 -1.369699 7.119352 3.455900 16 6 0 -1.475289 7.895656 5.810216 17 6 0 -2.183643 7.277659 8.054277 18 6 0 -0.864021 7.030414 7.772157 19 6 0 2.981162 4.681882 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110558 6.362957 10.063669 22 6 0 0.820044 5.787112 10.912868 23 6 0 2.016337 5.273740 10.389948 24 6 0 2.265916 5.345699 9.012307 25 6 0 1.325496 5.920952 8.171955 26 6 0 0.071782 9.645977 2.730698 27 6 0 1.188314 9.284863 1.974578 28 6 0 1.302959 9.709541 0.659565 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779462 10.860589 0.785692 31 6 0 -0.891985 10.436121 2.099960 32 1 0 3.997225 11.884346 6.085018 33 1 0 0.802059 12.631998 3.522972 34 1 0 0.898581 7.980668 5.330048 35 1 0 -2.210882 8.979389 4.143954 36 1 0 -2.733838 7.070012 8.960849 37 1 0 -1.020643 6.776373 10.485666 38 1 0 0.630872 5.739863 11.979839 39 1 0 3.190872 4.948666 8.607873 40 1 0 1.513995 5.969794 7.105394 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462188 10.806230 -0.986529 43 1 0 -1.566008 11.471825 0.357068 44 1 0 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6.346355 9.526145 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582982 12.242193 7.976691 9.179319 20 C 3.982868 7.642690 9.472003 4.748935 6.060296 21 C 4.699279 8.734438 10.829089 6.071575 7.054025 22 C 6.073835 9.959762 11.624500 6.958516 7.964802 23 C 6.764681 10.225740 11.204228 6.763325 8.012102 24 C 6.297185 9.316379 9.898750 5.606885 7.152293 25 C 4.981851 7.997039 8.962367 4.469013 6.128734 26 C 5.267951 2.374890 3.627073 2.359807 3.018252 27 C 6.424965 3.624381 2.348506 2.650321 3.666052 28 C 7.595394 4.078195 1.344831 4.035970 4.683707 29 C 7.844041 3.617364 2.352948 4.949714 5.155980 30 C 6.931758 2.343705 3.610220 4.799928 4.715110 31 C 5.611387 1.354436 4.068841 3.688089 3.682698 32 H 8.006541 6.919783 6.823509 4.796579 3.125392 33 H 6.777096 3.412552 5.102278 4.320593 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249603 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746234 11.360586 6.574168 7.303802 38 H 6.770123 10.822099 12.673289 7.979543 8.812577 39 H 7.122448 9.755138 9.735644 5.795071 7.480433 40 H 4.926394 7.377042 7.952533 3.622067 5.632766 41 H 6.561018 4.513738 2.589565 2.251128 3.782878 42 H 8.877504 4.504722 2.597774 5.994098 6.125422 43 H 7.374138 2.555514 4.510064 5.769501 5.444250 44 H 4.150803 2.316421 6.159256 3.361929 2.072212 45 H 3.497259 3.846018 6.772768 2.721228 2.044539 46 H 4.208530 4.651720 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945769 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452414 6.445741 0.000000 9 N 9.194392 11.289735 7.632512 0.000000 10 C 1.321800 1.358184 5.749483 9.975604 0.000000 11 C 2.203547 1.322380 5.676526 11.356725 2.087242 12 C 2.434907 3.603320 3.376460 10.049187 3.473856 13 C 3.298015 4.422620 2.970499 10.011734 4.295823 14 C 4.612069 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945642 3.172188 10.364939 6.792593 16 C 4.717731 6.437406 1.305059 8.894106 5.991225 17 C 6.038453 8.044366 2.306736 7.760533 7.354151 18 C 5.252665 7.378515 1.378669 6.862472 6.560192 19 C 8.261074 10.413469 6.486665 1.163211 9.126803 20 C 5.643302 7.882917 2.462904 5.393125 6.869466 21 C 6.555208 8.806954 3.732658 4.832392 7.736115 22 C 7.280488 9.532282 4.877856 3.510302 8.354861 23 C 7.206985 9.422754 5.089865 2.592215 8.190860 24 C 6.385363 8.562265 4.252121 3.510843 7.372994 25 C 5.552258 7.754812 2.871219 4.833503 6.672298 26 C 4.023632 4.382611 4.427036 11.345404 4.659525 27 C 4.397717 4.502637 5.181924 11.509092 4.787835 28 C 5.483440 5.080326 6.531409 12.822024 5.635263 29 C 6.176051 5.530504 7.208082 13.915277 6.306232 30 C 5.916397 5.428747 6.690540 13.790252 6.208791 31 C 4.909154 4.873853 5.366006 12.571995 5.434677 32 H 2.101058 2.151169 6.370489 9.683286 1.081943 33 H 3.232411 2.149312 6.169842 12.299605 3.147114 34 H 3.262026 5.057129 1.907289 8.163257 4.409807 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908590 8.932517 3.350790 7.717418 8.207715 37 H 6.921957 9.124841 4.073548 5.635898 8.125335 38 H 8.110264 10.341098 5.835950 3.493201 9.152118 39 H 6.645821 8.713472 4.891963 3.494517 7.515351 40 H 5.142798 7.242327 2.525490 5.647382 6.241183 41 H 4.189122 4.576787 4.923736 10.699355 4.595930 42 H 7.123943 6.257380 8.281095 14.916247 7.131925 43 H 6.713326 6.094525 7.452685 14.704769 6.976021 44 H 3.262763 3.955167 4.085975 10.978897 4.118081 45 H 2.525169 4.187267 2.767044 9.223694 3.752562 46 H 5.647804 6.985265 2.990132 9.638223 6.683542 47 H 6.642759 7.932547 3.470414 10.546407 7.752803 48 H 6.086718 6.954829 4.179226 11.326934 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523859 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214526 4.789563 4.817723 3.915582 4.672541 18 C 6.681032 4.387794 4.270128 3.670766 4.346688 19 C 10.394247 8.972028 8.928025 8.919939 9.263369 20 C 7.400219 5.369012 5.282797 4.933538 5.478285 21 C 8.386820 6.411885 6.528325 6.146300 6.769061 22 C 9.268956 7.492002 7.594913 7.344598 7.885190 23 C 9.275356 7.683392 7.629002 7.543365 7.934265 24 C 8.393077 6.839691 6.597904 6.599037 6.872933 25 C 7.414594 5.641198 5.342692 5.237065 5.562501 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588006 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643383 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414078 2.665861 1.923668 2.470438 3.065842 35 H 4.906128 2.736190 2.168901 1.093366 2.154239 36 H 8.131675 5.747482 5.877016 4.951739 5.671664 37 H 8.625674 6.564922 6.820674 6.312888 7.046778 38 H 10.104050 8.352756 8.556464 8.275311 8.863567 39 H 8.645969 7.296859 6.939037 7.074732 7.214812 40 H 6.869202 5.155153 4.627062 4.613645 4.791240 41 H 4.047185 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013514 5.081059 4.701135 5.099706 5.346524 44 H 2.717194 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756145 10.290468 6.763031 27 C 4.872042 7.236139 6.550308 10.519609 7.365543 28 C 6.126830 8.529491 7.903322 11.853699 8.745299 29 C 6.579276 8.992564 8.553402 12.907273 9.546596 30 C 5.875444 8.224441 7.967941 12.730927 9.097447 31 C 4.534336 6.862809 6.616150 11.491722 7.770021 32 H 6.777432 7.956299 7.073812 8.928123 7.173429 33 H 5.731556 7.623391 7.225589 11.307029 8.092835 34 H 2.423436 4.173218 3.158107 7.099992 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829009 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752853 6.897614 42 H 7.643362 10.059195 9.629651 13.924255 10.616625 43 H 6.521812 8.787464 8.671935 13.627273 9.876284 44 H 3.379923 5.139726 5.008931 9.885367 6.130792 45 H 2.556607 3.927214 3.540226 8.132838 4.485805 46 H 2.766990 4.796160 4.187603 8.573790 5.083955 47 H 2.690426 4.482103 4.395359 9.435849 5.582046 48 H 3.436361 5.706853 5.403199 10.241523 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077370 9.031161 7.922451 6.712294 27 C 8.698160 9.605358 9.359123 8.136822 7.052815 28 C 10.081410 10.988580 10.717537 9.473052 8.413675 29 C 10.846758 11.853606 11.708624 10.518444 9.377633 30 C 10.332327 11.439330 11.457361 10.361734 9.131689 31 C 8.978973 10.109979 10.189820 9.146873 7.884992 32 H 7.949169 8.401123 8.133662 7.370235 6.859702 33 H 9.105738 10.072901 10.137741 9.239363 8.180780 34 H 5.103187 5.998811 5.846318 4.729873 3.535692 35 H 6.804418 8.074363 8.403194 7.546276 6.171288 36 H 2.932190 4.252798 5.275707 5.288993 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040207 8.662877 7.388809 6.406128 42 H 11.923824 12.919568 12.745511 11.534624 10.415808 43 H 11.065124 12.224325 12.325102 11.275027 10.012265 44 H 7.095279 8.254014 8.567333 7.791145 6.554776 45 H 5.426148 6.526789 6.825725 6.107324 4.917485 46 H 6.440712 7.428299 7.307533 6.150617 4.920045 47 H 6.779498 7.936285 8.091794 7.127095 5.814740 48 H 7.831962 8.934998 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616317 6.436179 7.197874 7.207474 33 H 3.174480 3.708103 4.121984 4.109857 3.623782 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340716 9.143885 10.514507 11.166431 10.527511 38 H 10.055691 10.629347 12.014935 12.850696 12.390311 39 H 8.144608 8.173949 9.455462 10.593031 10.578322 40 H 5.893409 6.117272 7.455130 8.467768 8.313751 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192200 3.926338 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040861 4.990963 0.000000 35 H 2.835396 7.123701 4.775457 3.474626 0.000000 36 H 7.860974 8.761018 8.544516 5.215982 5.207847 37 H 9.150430 8.404528 9.278453 5.631531 6.818156 38 H 11.044725 9.156196 10.910978 7.022293 8.942661 39 H 9.441124 7.424194 9.518205 5.019140 8.084074 40 H 7.126793 6.495347 7.597733 2.752126 5.630497 41 H 3.369654 5.280608 4.270430 3.172604 4.523830 42 H 3.390749 7.979073 4.876939 6.933497 6.066672 43 H 2.136507 7.995571 4.120278 6.556898 4.579149 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022954 46 H 4.246894 7.426852 6.270560 2.645872 3.063030 47 H 4.426082 8.601690 6.839901 3.874085 2.512167 48 H 3.062229 7.887433 5.749510 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306941 0.000000 40 H 4.764166 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804081 10.085921 7.324330 5.425825 42 H 11.096135 12.249481 13.922041 11.567597 9.485600 43 H 9.734722 11.177351 13.144218 11.543626 9.235727 44 H 6.030627 7.107231 9.061292 8.306272 6.113493 45 H 4.832592 5.528731 7.345067 6.678542 4.606684 46 H 5.807079 6.876327 8.453219 6.377313 4.041502 47 H 5.372212 6.965024 8.864997 7.545769 5.158425 48 H 6.702999 8.111939 9.924034 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981361 4.904993 4.824705 48 H 3.557334 5.128209 4.538726 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1670066877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000029 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2441 612. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000084 0.000000708 0.000000352 2 9 0.000000366 0.000001086 0.000000668 3 9 -0.000000415 0.000000327 -0.000000140 4 8 -0.000000122 -0.000000090 -0.000000064 5 7 0.000000658 -0.000000235 0.000000454 6 7 0.000000694 -0.000000520 0.000000157 7 7 0.000001232 -0.000000554 0.000000507 8 7 -0.000000162 0.000000072 -0.000000145 9 7 -0.000000399 -0.000002073 -0.000001135 10 6 0.000000951 -0.000000702 0.000000129 11 6 0.000000852 -0.000000169 0.000000442 12 6 0.000000514 0.000000230 0.000000357 13 6 -0.000000033 0.000000316 0.000000126 14 6 -0.000000174 0.000000636 0.000000160 15 6 -0.000000672 0.000000843 -0.000000029 16 6 -0.000000199 0.000000485 0.000000111 17 6 -0.000000066 0.000000283 0.000000121 18 6 -0.000000135 -0.000000059 -0.000000065 19 6 -0.000000387 -0.000001689 -0.000000993 20 6 -0.000000179 -0.000000483 -0.000000345 21 6 -0.000000049 -0.000000653 -0.000000295 22 6 -0.000000166 -0.000001030 -0.000000506 23 6 -0.000000239 -0.000001342 -0.000000730 24 6 -0.000000425 -0.000001136 -0.000000769 25 6 -0.000000439 -0.000000685 -0.000000582 26 6 -0.000000010 0.000000532 0.000000147 27 6 -0.000000268 0.000000351 0.000000071 28 6 -0.000000283 0.000000532 0.000000103 29 6 -0.000000087 0.000000892 0.000000299 30 6 0.000000044 0.000001102 0.000000581 31 6 0.000000126 0.000000874 0.000000523 32 1 0.000001001 -0.000001147 0.000000109 33 1 0.000000892 0.000000223 0.000000594 34 1 -0.000000164 -0.000000122 -0.000000174 35 1 -0.000000013 0.000000941 0.000000399 36 1 -0.000000002 0.000000286 0.000000129 37 1 0.000000142 -0.000000489 -0.000000120 38 1 0.000000013 -0.000001181 -0.000000498 39 1 -0.000000608 -0.000001329 -0.000000966 40 1 -0.000000498 -0.000000613 -0.000000560 41 1 -0.000000355 0.000000060 -0.000000181 42 1 -0.000000158 0.000001053 0.000000345 43 1 0.000000190 0.000001402 0.000000714 44 1 0.000000667 0.000000466 0.000000616 45 1 0.000000543 0.000000045 0.000000314 46 1 -0.000000793 0.000000537 -0.000000234 47 1 -0.000000781 0.000001039 -0.000000019 48 1 -0.000000687 0.000000980 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000608 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 0.000000029 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= 5.00D-11 DEPred=-1.44D-11 R=-3.48D+00 Trust test=-3.48D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00192 0.00253 0.00307 0.00402 0.00509 Eigenvalues --- 0.00804 0.00944 0.01204 0.01439 0.01628 Eigenvalues --- 0.01797 0.01923 0.02046 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02166 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02251 0.02254 0.02268 0.02299 0.02399 Eigenvalues --- 0.02486 0.02503 0.03098 0.04635 0.04641 Eigenvalues --- 0.04876 0.05113 0.05459 0.05538 0.05582 Eigenvalues --- 0.05749 0.06027 0.06590 0.06700 0.07161 Eigenvalues --- 0.07404 0.08506 0.08562 0.09885 0.12618 Eigenvalues --- 0.14997 0.15569 0.15812 0.15897 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16018 0.16106 0.16194 0.16889 0.18486 Eigenvalues --- 0.18967 0.19253 0.20782 0.22010 0.22105 Eigenvalues --- 0.22389 0.22973 0.23056 0.23363 0.23861 Eigenvalues --- 0.23974 0.24539 0.24786 0.24845 0.24976 Eigenvalues --- 0.25067 0.25135 0.25816 0.26181 0.26603 Eigenvalues --- 0.27456 0.29386 0.29490 0.29505 0.31117 Eigenvalues --- 0.32553 0.33495 0.34439 0.34491 0.34520 Eigenvalues --- 0.34599 0.34696 0.34802 0.35320 0.35361 Eigenvalues --- 0.35415 0.35441 0.35475 0.35491 0.35619 Eigenvalues --- 0.35692 0.35966 0.36069 0.36378 0.37064 Eigenvalues --- 0.39737 0.40412 0.40986 0.41836 0.42342 Eigenvalues --- 0.42890 0.44299 0.45359 0.45698 0.46534 Eigenvalues --- 0.46729 0.46823 0.47484 0.47510 0.47869 Eigenvalues --- 0.48022 0.48495 0.49086 0.50784 0.51344 Eigenvalues --- 0.52289 0.53672 0.54094 0.56082 0.59246 Eigenvalues --- 0.63716 0.67539 1.26046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.47219467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91841300D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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0.01325 -0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000020 0.000004 NO Predicted change in Energy=-7.166429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993401 10.817136 2.790042 3 9 0 2.391251 9.345359 -0.041547 4 8 0 1.083784 8.428271 4.480475 5 7 0 1.110921 11.214482 5.090747 6 7 0 2.125429 10.941168 5.939234 7 7 0 2.681443 12.650951 4.565654 8 7 0 -0.489314 7.380108 6.492299 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039735 11.827364 5.584474 11 6 0 1.459943 12.231503 4.281589 12 6 0 -0.109709 10.439037 5.114132 13 6 0 -0.053205 9.196323 4.182529 14 6 0 -1.352520 8.344488 4.379650 15 6 0 -1.369706 7.119357 3.455902 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864021 7.030416 7.772158 19 6 0 2.981167 4.681888 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362928 10.063666 22 6 0 0.820032 5.787085 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265933 5.345735 9.012311 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284859 1.974575 28 6 0 1.302952 9.709535 0.659561 29 6 0 0.339073 10.493221 0.044142 30 6 0 -0.779467 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099958 32 1 0 3.997225 11.884334 6.085042 33 1 0 0.802094 12.631976 3.522949 34 1 0 0.898578 7.980673 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020669 6.776317 10.485661 38 1 0 0.630848 5.739811 11.979832 39 1 0 3.190900 4.948727 8.607879 40 1 0 1.514021 5.969850 7.105401 41 1 0 1.960966 8.672115 2.421671 42 1 0 0.462181 10.806222 -0.986533 43 1 0 -1.566012 11.471824 0.357066 44 1 0 -0.941686 11.087888 4.836108 45 1 0 -0.251800 10.115170 6.146512 46 1 0 -0.489979 6.497028 3.635541 47 1 0 -2.265062 6.519399 3.637535 48 1 0 -1.371444 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446984 3.884320 5.610108 2.852392 0.000000 6 N 5.938577 5.186284 6.195725 3.086689 1.350502 7 N 7.633002 5.326334 5.677803 4.515617 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699509 13.141583 9.011316 10.179038 10 C 7.218843 5.844815 6.183284 4.074113 2.083198 11 C 6.596152 4.018797 5.280783 3.826960 1.345691 12 C 4.088700 3.015401 5.833692 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879163 2.439828 3.848515 15 C 3.715543 3.808666 5.597502 2.963548 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268571 17 C 1.714640 6.346359 9.526145 4.977154 5.927501 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582983 12.242192 7.976691 9.179311 20 C 3.982869 7.642692 9.472002 4.748936 6.060294 21 C 4.699278 8.734449 10.829097 6.071585 7.054044 22 C 6.073834 9.959772 11.624507 6.958524 7.964817 23 C 6.764682 10.225741 11.204226 6.763325 8.012096 24 C 6.297186 9.316372 9.898740 5.606875 7.152266 25 C 4.981853 7.997031 8.962356 4.469001 6.128705 26 C 5.267952 2.374889 3.627073 2.359808 3.018256 27 C 6.424966 3.624380 2.348506 2.650322 3.666056 28 C 7.595394 4.078195 1.344831 4.035971 4.683712 29 C 7.844042 3.617364 2.352949 4.949714 5.155986 30 C 6.931760 2.343705 3.610220 4.799928 4.715117 31 C 5.611389 1.354436 4.068841 3.688089 3.682704 32 H 8.006535 6.919793 6.823536 4.796577 3.125392 33 H 6.777112 3.412563 5.102245 4.320572 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249597 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851024 37 H 4.423466 8.746255 11.360602 6.574187 7.303840 38 H 6.770122 10.822114 12.673301 7.979557 8.812604 39 H 7.122450 9.755123 9.735625 5.795053 7.480389 40 H 4.926397 7.377026 7.952513 3.622040 5.632715 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877504 4.504722 2.597775 5.994099 6.125429 43 H 7.374140 2.555514 4.510065 5.769501 5.444257 44 H 4.150816 2.316419 6.159253 3.361929 2.072212 45 H 3.497262 3.846013 6.772770 2.721230 2.044538 46 H 4.208527 4.651718 5.471330 2.630655 5.189883 47 H 3.463545 4.388916 6.572895 3.945771 5.962625 48 H 4.611342 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445731 0.000000 9 N 9.194379 11.289711 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975580 0.000000 11 C 2.203547 1.322380 5.676520 11.356710 2.087242 12 C 2.434906 3.603320 3.376461 10.049190 3.473855 13 C 3.298020 4.422616 2.970499 10.011734 4.295824 14 C 4.612068 5.903649 2.477588 10.051342 5.733579 15 C 5.743617 6.945637 3.172190 10.364941 6.792593 16 C 4.717725 6.437402 1.305059 8.894107 5.991219 17 C 6.038446 8.044368 2.306736 7.760535 7.354145 18 C 5.252657 7.378509 1.378669 6.862472 6.560182 19 C 8.261060 10.413447 6.486665 1.163211 9.126781 20 C 5.643292 7.882906 2.462904 5.393126 6.869452 21 C 6.555220 8.806969 3.732661 4.832392 7.736126 22 C 7.280497 9.532292 4.877858 3.510302 8.354866 23 C 7.206972 9.422735 5.089866 2.592215 8.190839 24 C 6.385328 8.562219 4.252119 3.510843 7.372947 25 C 5.552221 7.754768 2.871217 4.833503 6.672252 26 C 4.023644 4.382612 4.427036 11.345404 4.659535 27 C 4.397735 4.502634 5.181923 11.509091 4.787848 28 C 5.483460 5.080327 6.531408 12.822024 5.635281 29 C 6.176069 5.530512 7.208081 13.915276 6.306251 30 C 5.916411 5.428759 6.690540 13.790253 6.208808 31 C 4.909166 4.873862 5.366007 12.571995 5.434690 32 H 2.101058 2.151168 6.370475 9.683255 1.081943 33 H 3.232411 2.149312 6.169838 12.299593 3.147114 34 H 3.262024 5.057114 1.907288 8.163257 4.409798 35 H 5.086765 6.131314 3.322083 10.947810 6.144511 36 H 6.908583 8.932521 3.350790 7.717420 8.207710 37 H 6.921988 9.124880 4.073553 5.635897 8.125367 38 H 8.110284 10.341123 5.835953 3.493201 9.152139 39 H 6.645769 8.713403 4.891960 3.494518 7.515283 40 H 5.142739 7.242257 2.525484 5.647382 6.241113 41 H 4.189140 4.576777 4.923735 10.699354 4.595940 42 H 7.123963 6.257390 8.281095 14.916247 7.131946 43 H 6.713340 6.094540 7.452685 14.704770 6.976039 44 H 3.262761 3.955171 4.085981 10.978902 4.118081 45 H 2.525164 4.187268 2.767046 9.223700 3.752559 46 H 5.647808 6.985255 2.990134 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546409 7.752802 48 H 6.086725 6.954827 4.179228 11.326936 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534455 0.000000 16 C 5.454523 2.969530 2.522581 1.504341 2.481249 17 C 7.214533 4.789570 4.817726 3.915582 4.672538 18 C 6.681032 4.387800 4.270130 3.670766 4.346688 19 C 10.394234 8.972031 8.928026 8.919940 9.263371 20 C 7.400214 5.369017 5.282799 4.933538 5.478286 21 C 8.386840 6.411907 6.528337 6.146303 6.769058 22 C 9.268971 7.492020 7.594923 7.344602 7.885187 23 C 9.275345 7.683396 7.629003 7.543366 7.934267 24 C 8.393042 6.839678 6.597895 6.599035 6.872939 25 C 7.414559 5.641184 5.342681 5.237062 5.562507 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752174 3.588007 2.534612 3.622774 3.664310 28 C 4.416340 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093426 30 C 4.372148 4.400192 3.851721 4.424444 4.634137 31 C 3.676206 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220244 6.637669 7.643385 33 H 1.081055 2.858711 3.601430 4.874306 5.925384 34 H 4.414063 2.665861 1.923668 2.470437 3.065844 35 H 4.906131 2.736189 2.168900 1.093366 2.154239 36 H 8.131685 5.747490 5.877018 4.951739 5.671660 37 H 8.625717 6.564959 6.820695 6.312895 7.046773 38 H 10.104079 8.352783 8.556479 8.275316 8.863563 39 H 8.645914 7.296835 6.939021 7.074729 7.214820 40 H 6.869143 5.155122 4.627040 4.613640 4.791251 41 H 4.047168 3.828714 2.726224 3.862669 3.817599 42 H 5.547979 6.138403 5.438438 6.176504 6.056733 43 H 5.013522 5.081058 4.701134 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732892 4.178994 46 H 6.091287 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710567 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550309 10.519608 7.365543 28 C 6.126830 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992565 8.553403 12.907272 9.546597 30 C 5.875444 8.224443 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491723 7.770022 32 H 6.777423 7.956288 7.073797 8.928093 7.173409 33 H 5.731558 7.623405 7.225593 11.307019 8.092835 34 H 2.423435 4.173218 3.158107 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130818 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924255 10.616625 43 H 6.521813 8.787466 8.671937 13.627274 9.876285 44 H 3.379931 5.139740 5.008942 9.885373 6.130802 45 H 2.556607 3.927221 3.540233 8.132844 4.485812 46 H 2.766990 4.796157 4.187602 8.573793 5.083956 47 H 2.690425 4.482098 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031162 7.922442 6.712284 27 C 8.698170 9.605367 9.359123 8.136812 7.052804 28 C 10.081420 10.988588 10.717537 9.473042 8.413665 29 C 10.846767 11.853614 11.708624 10.518435 9.377623 30 C 10.332338 11.439339 11.457362 10.361726 9.131680 31 C 8.978984 10.109988 10.189821 9.146864 7.884983 32 H 7.949174 8.401123 8.133635 7.370181 6.859651 33 H 9.105762 10.072919 10.137734 9.239331 8.180749 34 H 5.103196 5.998818 5.846318 4.729864 3.535681 35 H 6.804422 8.074366 8.403194 7.546274 6.171286 36 H 2.932185 4.252796 5.275710 5.288999 4.291962 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040215 8.662876 7.388798 6.406116 42 H 11.923833 12.919576 12.745511 11.534615 10.415799 43 H 11.065135 12.224334 12.325103 11.275019 10.012257 44 H 7.095305 8.254037 8.567340 7.791137 6.554767 45 H 5.426173 6.526810 6.825731 6.107315 4.917472 46 H 6.440708 7.428296 7.307536 6.150625 4.920053 47 H 6.779489 7.936278 8.091795 7.127105 5.814750 48 H 7.831960 8.934997 8.935014 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627701 5.616336 6.436203 7.197899 7.207495 33 H 3.174463 3.708075 4.121955 4.109837 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340736 9.143902 10.514525 11.166450 10.527530 38 H 10.055706 10.629360 12.014948 12.850710 12.390325 39 H 8.144592 8.173931 9.455444 10.593014 10.578307 40 H 5.893388 6.117250 7.455109 8.467749 8.313733 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997019 4.937794 4.995690 4.060033 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324184 3.653418 4.731941 5.436454 5.219781 47 H 4.007327 4.726412 5.637023 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471678 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040853 4.990946 0.000000 35 H 2.835397 7.123700 4.775462 3.474625 0.000000 36 H 7.860976 8.761006 8.544534 5.215983 5.207847 37 H 9.150450 8.404555 9.278500 5.631547 6.818164 38 H 11.044740 9.156212 10.911010 7.022304 8.942666 39 H 9.441108 7.424118 9.518153 5.019125 8.084069 40 H 7.126775 6.495272 7.597679 2.752100 5.630491 41 H 3.369654 5.280625 4.270398 3.172605 4.523829 42 H 3.390749 7.979100 4.876920 6.933497 6.066672 43 H 2.136507 7.995592 4.120279 6.556897 4.579150 44 H 2.813145 5.156259 2.673830 3.644905 2.556496 45 H 4.109434 4.603036 3.785247 2.558527 3.022949 46 H 4.246891 7.426852 6.270544 2.645874 3.063030 47 H 4.426081 8.601690 6.839896 3.874086 2.512167 48 H 3.062227 7.887440 5.749498 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312199 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804097 10.085934 7.324311 5.425801 42 H 11.096136 12.249499 13.922054 11.567581 9.485582 43 H 9.734725 11.177371 13.144233 11.543611 9.235711 44 H 6.030642 7.107273 9.061323 8.306252 6.113468 45 H 4.832599 5.528771 7.345097 6.678522 4.606655 46 H 5.807075 6.876320 8.453214 6.377324 4.041518 47 H 5.372205 6.965009 8.864986 7.545784 5.158446 48 H 6.702995 8.111936 9.924032 8.087223 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482282 5.996110 4.538613 0.000000 45 H 4.566528 7.201920 6.089774 1.771802 0.000000 46 H 3.494512 6.390566 6.054324 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557333 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671195130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1356. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3229 431. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000051 0.000000719 0.000000341 2 9 0.000000285 0.000001108 0.000000668 3 9 -0.000000469 0.000000349 -0.000000110 4 8 -0.000000120 -0.000000021 -0.000000238 5 7 0.000000679 -0.000000100 0.000000270 6 7 0.000000851 -0.000000673 0.000000280 7 7 0.000000934 -0.000000562 0.000000375 8 7 -0.000000212 0.000000042 -0.000000050 9 7 -0.000000481 -0.000002019 -0.000001213 10 6 0.000000928 -0.000000771 0.000000182 11 6 0.000000962 -0.000000023 0.000000504 12 6 0.000000505 0.000000106 0.000000349 13 6 0.000000082 0.000000390 0.000000192 14 6 -0.000000192 0.000000598 0.000000181 15 6 -0.000000635 0.000000812 -0.000000000 16 6 -0.000000117 0.000000447 0.000000105 17 6 0.000000008 0.000000310 0.000000043 18 6 -0.000000140 -0.000000079 -0.000000030 19 6 -0.000000085 -0.000001887 -0.000000719 20 6 -0.000000188 -0.000000469 -0.000000317 21 6 -0.000000051 -0.000000612 -0.000000414 22 6 -0.000000180 -0.000000991 -0.000000491 23 6 -0.000000439 -0.000001229 -0.000000821 24 6 -0.000000482 -0.000001125 -0.000000953 25 6 -0.000000443 -0.000000732 -0.000000537 26 6 -0.000000014 0.000000520 0.000000280 27 6 -0.000000143 0.000000320 -0.000000034 28 6 -0.000000297 0.000000550 0.000000068 29 6 -0.000000109 0.000000903 0.000000354 30 6 0.000000125 0.000001081 0.000000493 31 6 0.000000063 0.000000974 0.000000416 32 1 0.000001032 -0.000001147 0.000000106 33 1 0.000000926 0.000000182 0.000000662 34 1 -0.000000197 -0.000000178 -0.000000063 35 1 -0.000000050 0.000000962 0.000000389 36 1 0.000000050 0.000000275 0.000000134 37 1 0.000000148 -0.000000435 -0.000000115 38 1 0.000000053 -0.000001167 -0.000000469 39 1 -0.000000602 -0.000001372 -0.000000935 40 1 -0.000000526 -0.000000632 -0.000000571 41 1 -0.000000330 0.000000043 -0.000000163 42 1 -0.000000156 0.000001033 0.000000389 43 1 0.000000201 0.000001382 0.000000741 44 1 0.000000637 0.000000468 0.000000562 45 1 0.000000528 0.000000063 0.000000383 46 1 -0.000000797 0.000000543 -0.000000237 47 1 -0.000000800 0.000001036 -0.000000012 48 1 -0.000000689 0.000001005 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 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= 1.50D-11 DEPred=-7.17D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00192 0.00266 0.00303 0.00399 0.00482 Eigenvalues --- 0.00810 0.00947 0.01221 0.01435 0.01629 Eigenvalues --- 0.01797 0.01923 0.02047 0.02068 0.02076 Eigenvalues --- 0.02129 0.02143 0.02166 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02251 0.02255 0.02268 0.02299 0.02400 Eigenvalues --- 0.02485 0.02505 0.03105 0.04636 0.04642 Eigenvalues --- 0.04908 0.05115 0.05452 0.05537 0.05583 Eigenvalues --- 0.05723 0.06049 0.06606 0.06702 0.07157 Eigenvalues --- 0.07400 0.08508 0.08553 0.09892 0.12611 Eigenvalues --- 0.14980 0.15572 0.15828 0.15897 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16106 0.16193 0.16882 0.18528 Eigenvalues --- 0.18987 0.19253 0.20788 0.22015 0.22144 Eigenvalues --- 0.22444 0.22972 0.23070 0.23357 0.23862 Eigenvalues --- 0.23972 0.24566 0.24794 0.24846 0.24976 Eigenvalues --- 0.25068 0.25134 0.25813 0.26180 0.26629 Eigenvalues --- 0.27464 0.29385 0.29471 0.29496 0.31121 Eigenvalues --- 0.32545 0.33494 0.34441 0.34489 0.34522 Eigenvalues --- 0.34616 0.34698 0.34803 0.35321 0.35364 Eigenvalues --- 0.35416 0.35443 0.35477 0.35493 0.35623 Eigenvalues --- 0.35696 0.35966 0.36062 0.36380 0.37072 Eigenvalues --- 0.39711 0.40446 0.41096 0.41861 0.42338 Eigenvalues --- 0.42886 0.44365 0.45364 0.45678 0.46528 Eigenvalues --- 0.46732 0.46824 0.47486 0.47516 0.47863 Eigenvalues --- 0.48023 0.48533 0.49122 0.50792 0.51410 Eigenvalues --- 0.52338 0.53693 0.54098 0.56066 0.59249 Eigenvalues --- 0.63689 0.67578 1.26092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.86890988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92324630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 -0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14391 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 -0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 -0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 -0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 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0.00000 3.13967 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.742885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979448 6.699203 2 9 0 -1.993400 10.817129 2.790042 3 9 0 2.391265 9.345374 -0.041540 4 8 0 1.083788 8.428269 4.480476 5 7 0 1.110911 11.214487 5.090747 6 7 0 2.125433 10.941169 5.939215 7 7 0 2.681408 12.650985 4.565659 8 7 0 -0.489312 7.380098 6.492296 9 7 0 3.766261 4.199820 11.972366 10 6 0 3.039724 11.827383 5.584460 11 6 0 1.459910 12.231527 4.281604 12 6 0 -0.109711 10.439030 5.114136 13 6 0 -0.053201 9.196319 4.182530 14 6 0 -1.352515 8.344479 4.379646 15 6 0 -1.369693 7.119349 3.455899 16 6 0 -1.475287 7.895653 5.810214 17 6 0 -2.183641 7.277663 8.054277 18 6 0 -0.864019 7.030414 7.772156 19 6 0 2.981159 4.681875 11.262226 20 6 0 0.123651 6.433700 8.681930 21 6 0 -0.110549 6.362976 10.063671 22 6 0 0.820053 5.787129 10.912870 23 6 0 2.016336 5.273735 10.389947 24 6 0 2.265905 5.345676 9.012304 25 6 0 1.325487 5.920930 8.171952 26 6 0 0.071784 9.645977 2.730698 27 6 0 1.188317 9.284865 1.974579 28 6 0 1.302963 9.709545 0.659566 29 6 0 0.339082 10.493228 0.044146 30 6 0 -0.779461 10.860589 0.785692 31 6 0 -0.891984 10.436120 2.099960 32 1 0 3.997220 11.884356 6.085015 33 1 0 0.802045 12.632006 3.522980 34 1 0 0.898582 7.980667 5.330048 35 1 0 -2.210881 8.979384 4.143951 36 1 0 -2.733835 7.070018 8.960850 37 1 0 -1.020625 6.776408 10.485669 38 1 0 0.630887 5.739894 11.979843 39 1 0 3.190853 4.948626 8.607868 40 1 0 1.513978 5.969758 7.105388 41 1 0 1.960976 8.672122 2.421676 42 1 0 0.462191 10.806232 -0.986527 43 1 0 -1.566008 11.471824 0.357068 44 1 0 -0.941695 11.087874 4.836116 45 1 0 -0.251796 10.115159 6.146516 46 1 0 -0.489966 6.497022 3.635541 47 1 0 -2.265049 6.519388 3.637527 48 1 0 -1.371427 7.427331 2.407499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795748 0.000000 5 N 5.446974 3.884312 5.610103 2.852399 0.000000 6 N 5.938579 5.186276 6.195697 3.086683 1.350502 7 N 7.632990 5.326318 5.677810 4.515637 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384928 9 N 9.349230 12.699510 13.141586 9.011319 10.179053 10 C 7.218841 5.844803 6.183263 4.074119 2.083198 11 C 6.596134 4.018784 5.280802 3.826982 1.345691 12 C 4.088687 3.015403 5.833691 2.422628 1.446306 13 C 4.036799 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879164 2.439828 3.848516 15 C 3.715550 3.808669 5.597506 2.963545 5.059277 16 C 1.737234 4.233781 7.162048 2.932704 4.268573 17 C 1.714641 6.346352 9.526146 4.977152 5.927493 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582983 12.242195 7.976693 9.179325 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699280 8.734431 10.829084 6.071568 7.054013 22 C 6.073835 9.959757 11.624496 6.958511 7.964793 23 C 6.764681 10.225740 11.204229 6.763326 8.012107 24 C 6.297184 9.316385 9.898757 5.606893 7.152312 25 C 4.981850 7.997044 8.962374 4.469022 6.128752 26 C 5.267949 2.374890 3.627073 2.359807 3.018251 27 C 6.424965 3.624381 2.348506 2.650321 3.666052 28 C 7.595394 4.078195 1.344831 4.035970 4.683706 29 C 7.844040 3.617364 2.352948 4.949714 5.155978 30 C 6.931756 2.343705 3.610220 4.799928 4.715108 31 C 5.611384 1.354436 4.068841 3.688089 3.682696 32 H 8.006538 6.919780 6.823504 4.796580 3.125392 33 H 6.777086 3.412549 5.102290 4.320601 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249606 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448626 7.257269 10.605985 6.040931 6.851014 37 H 4.423468 8.746222 11.360577 6.574157 7.303778 38 H 6.770124 10.822090 12.673281 7.979535 8.812561 39 H 7.122447 9.755148 9.735655 5.795084 7.480462 40 H 4.926392 7.377053 7.952546 3.622085 5.632799 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877502 4.504722 2.597775 5.994099 6.125420 43 H 7.374135 2.555514 4.510064 5.769501 5.444248 44 H 4.150794 2.316421 6.159257 3.361929 2.072211 45 H 3.497252 3.846019 6.772767 2.721227 2.044539 46 H 4.208534 4.651721 5.471337 2.630653 5.189886 47 H 3.463557 4.388918 6.572898 3.945769 5.962626 48 H 4.611349 3.467552 4.882062 3.365589 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452417 6.445746 0.000000 9 N 9.194402 11.289748 7.632513 0.000000 10 C 1.321800 1.358184 5.749488 9.975617 0.000000 11 C 2.203547 1.322380 5.676530 11.356734 2.087242 12 C 2.434907 3.603320 3.376461 10.049190 3.473856 13 C 3.298014 4.422623 2.970499 10.011735 4.295823 14 C 4.612069 5.903653 2.477587 10.051341 5.733582 15 C 5.743612 6.945645 3.172187 10.364936 6.792593 16 C 4.717732 6.437407 1.305059 8.894107 5.991226 17 C 6.038451 8.044361 2.306736 7.760533 7.354149 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261083 10.413481 6.486665 1.163211 9.126815 20 C 5.643306 7.882921 2.462904 5.393125 6.869471 21 C 6.555197 8.806941 3.732656 4.832392 7.736104 22 C 7.280480 9.532274 4.877855 3.510303 8.354853 23 C 7.206992 9.422763 5.089865 2.592216 8.190870 24 C 6.385386 8.562291 4.252122 3.510844 7.373021 25 C 5.552281 7.754837 2.871221 4.833503 6.672324 26 C 4.023628 4.382612 4.427037 11.345406 4.659524 27 C 4.397712 4.502641 5.181924 11.509093 4.787833 28 C 5.483434 5.080329 6.531409 12.822026 5.635260 29 C 6.176046 5.530505 7.208082 13.915279 6.306228 30 C 5.916393 5.428746 6.690540 13.790254 6.208787 31 C 4.909151 4.873851 5.366007 12.571996 5.434674 32 H 2.101058 2.151168 6.370494 9.683302 1.081943 33 H 3.232411 2.149312 6.169845 12.299613 3.147114 34 H 3.262027 5.057136 1.907290 8.163258 4.409812 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908587 8.932510 3.350790 7.717417 8.207711 37 H 6.921933 9.124813 4.073545 5.635899 8.125309 38 H 8.110248 10.341080 5.835948 3.493201 9.152101 39 H 6.645856 8.713513 4.891965 3.494518 7.515393 40 H 5.142836 7.242368 2.525493 5.647383 6.241225 41 H 4.189117 4.576793 4.923737 10.699357 4.595930 42 H 7.123938 6.257380 8.281096 14.916249 7.131921 43 H 6.713322 6.094522 7.452685 14.704771 6.976017 44 H 3.262764 3.955166 4.085974 10.978899 4.118081 45 H 2.525171 4.187267 2.767045 9.223696 3.752563 46 H 5.647803 6.985270 2.990129 9.638219 6.683544 47 H 6.642759 7.932549 3.470412 10.546404 7.752804 48 H 6.086716 6.954832 4.179225 11.326930 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392906 1.554160 0.000000 14 C 4.798801 2.543851 1.566110 0.000000 15 C 5.901086 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969526 2.522581 1.504341 2.481250 17 C 7.214520 4.789557 4.817721 3.915582 4.672543 18 C 6.681032 4.387792 4.270127 3.670766 4.346688 19 C 10.394256 8.972031 8.928026 8.919939 9.263366 20 C 7.400221 5.369012 5.282797 4.933537 5.478284 21 C 8.386807 6.411873 6.528318 6.146297 6.769062 22 C 9.268947 7.491993 7.594908 7.344597 7.885190 23 C 9.275362 7.683394 7.629002 7.543364 7.934262 24 C 8.393099 6.839702 6.597910 6.599038 6.872927 25 C 7.414615 5.641210 5.342699 5.237066 5.562496 26 C 3.319228 2.518462 1.525002 2.538022 2.997936 27 C 3.752192 3.588007 2.534612 3.622775 3.664312 28 C 4.416354 4.729798 3.809706 4.770111 4.655285 29 C 4.715293 5.090103 4.354547 5.125932 5.093430 30 C 4.372145 4.400193 3.851721 4.424444 4.634140 31 C 3.676202 3.114035 2.564715 3.127942 3.614934 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601445 4.874310 5.925398 34 H 4.414084 2.665862 1.923668 2.470437 3.065841 35 H 4.906128 2.736190 2.168901 1.093366 2.154239 36 H 8.131668 5.747476 5.877014 4.951739 5.671667 37 H 8.625648 6.564901 6.820662 6.312884 7.046781 38 H 10.104032 8.352742 8.556456 8.275309 8.863569 39 H 8.646003 7.296878 6.939049 7.074735 7.214805 40 H 6.869238 5.155176 4.627077 4.613648 4.791231 41 H 4.047192 3.828713 2.726224 3.862670 3.817601 42 H 5.547983 6.138404 5.438438 6.176504 6.056737 43 H 5.013513 5.081059 4.701134 5.099706 5.346525 44 H 2.717192 1.091096 2.189652 2.811290 4.223432 45 H 3.299522 1.091279 2.177372 2.732895 4.178995 46 H 6.091303 4.227324 2.788578 2.170434 1.092466 47 H 6.849721 4.710567 3.515004 2.171270 1.092979 48 H 5.882945 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597313 2.535708 1.469438 4.229914 0.000000 21 C 4.722659 3.028536 2.502844 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452350 2.424896 23 C 6.327704 5.206812 4.270269 1.429005 2.800910 24 C 5.545474 4.944578 3.764669 2.452422 2.425324 25 C 4.161931 3.764113 2.486911 3.718375 1.402648 26 C 3.865292 6.247908 5.756145 10.290469 6.763031 27 C 4.872042 7.236138 6.550308 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992563 8.553401 12.907274 9.546596 30 C 5.875443 8.224440 7.967940 12.730929 9.097447 31 C 4.534336 6.862807 6.616149 11.491723 7.770020 32 H 6.777434 7.956297 7.073814 8.928137 7.173435 33 H 5.731555 7.623384 7.225587 11.307036 8.092836 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216026 6.607626 2.940735 37 H 4.829007 2.741446 2.729871 4.583054 2.163397 38 H 6.866410 5.069159 4.648098 2.675473 3.408062 39 H 6.187463 5.883542 4.634031 2.675957 3.408616 40 H 3.784476 4.035269 2.687832 4.592447 2.152612 41 H 4.888047 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629651 13.924257 10.616625 43 H 6.521812 8.787462 8.671934 13.627275 9.876283 44 H 3.379920 5.139718 5.008927 9.885369 6.130790 45 H 2.556606 3.927208 3.540223 8.132840 4.485803 46 H 2.766990 4.796162 4.187602 8.573786 5.083953 47 H 2.690427 4.482107 4.395360 9.435846 5.582045 48 H 3.436362 5.706855 5.403198 10.241520 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036407 9.077365 9.031162 7.922458 6.712301 27 C 8.698155 9.605354 9.359124 8.136829 7.052822 28 C 10.081405 10.988575 10.717538 9.473059 8.413682 29 C 10.846752 11.853601 11.708625 10.518450 9.377639 30 C 10.332321 11.439326 11.457362 10.361740 9.131695 31 C 8.978967 10.109974 10.189820 9.146879 7.884998 32 H 7.949158 8.401116 8.133674 7.370265 6.859731 33 H 9.105724 10.072892 10.137747 9.239382 8.180799 34 H 5.103181 5.998807 5.846318 4.729880 3.535701 35 H 6.804416 8.074362 8.403194 7.546278 6.171290 36 H 2.932193 4.252800 5.275706 5.288989 4.291953 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159755 3.411009 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247634 9.040203 8.662878 7.388816 6.406136 42 H 11.923818 12.919564 12.745512 11.534630 10.415814 43 H 11.065118 12.224320 12.325103 11.275032 10.012271 44 H 7.095266 8.254005 8.567334 7.791155 6.554786 45 H 5.426135 6.526779 6.825725 6.107335 4.917496 46 H 6.440713 7.428298 7.307529 6.150610 4.920038 47 H 6.779503 7.936288 8.091791 7.127087 5.814731 48 H 7.831962 8.934997 8.935009 7.822207 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627685 5.616314 6.436174 7.197869 7.207469 33 H 3.174486 3.708114 4.121995 4.109865 3.623786 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340705 9.143874 10.514497 11.166421 10.527499 38 H 10.055683 10.629339 12.014927 12.850688 12.390303 39 H 8.144620 8.173961 9.455473 10.593042 10.578333 40 H 5.893422 6.117286 7.455143 8.467780 8.313762 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937798 4.995695 4.060038 45 H 3.463040 4.490921 5.717379 6.142555 5.438062 46 H 3.324188 3.653423 4.731947 5.436461 5.219786 47 H 4.007329 4.726415 5.637025 5.956953 5.402403 48 H 2.666403 3.192200 3.926338 4.232139 3.842908 31 32 33 34 35 31 C 0.000000 32 H 6.471660 0.000000 33 H 3.117152 4.163190 0.000000 34 H 4.434957 5.040865 4.990969 0.000000 35 H 2.835396 7.123701 4.775456 3.474626 0.000000 36 H 7.860971 8.761015 8.544507 5.215982 5.207847 37 H 9.150418 8.404502 9.278427 5.631521 6.818152 38 H 11.044717 9.156178 10.910960 7.022286 8.942659 39 H 9.441134 7.424241 9.518236 5.019152 8.084077 40 H 7.126805 6.495392 7.597766 2.752145 5.630500 41 H 3.369654 5.280605 4.270441 3.172604 4.523829 42 H 3.390749 7.979067 4.876946 6.933497 6.066671 43 H 2.136507 7.995566 4.120279 6.556898 4.579148 44 H 2.813149 5.156260 2.673818 3.644904 2.556493 45 H 4.109437 4.603041 3.785240 2.558525 3.022956 46 H 4.246896 7.426853 6.270566 2.645869 3.063030 47 H 4.426083 8.601691 6.839904 3.874083 2.512166 48 H 3.062231 7.887431 5.749515 3.741713 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312222 0.000000 38 H 4.712208 2.456504 0.000000 39 H 6.302923 4.960189 4.306942 0.000000 40 H 4.764161 4.301301 4.959133 2.472259 0.000000 41 H 8.207849 8.804071 10.085914 7.324343 5.425840 42 H 11.096134 12.249470 13.922033 11.567608 9.485612 43 H 9.734720 11.177340 13.144210 11.543636 9.235738 44 H 6.030619 7.107209 9.061277 8.306289 6.113513 45 H 4.832585 5.528708 7.345052 6.678560 4.606707 46 H 5.807081 6.876330 8.453220 6.377303 4.041490 47 H 5.372217 6.965033 8.865004 7.545757 5.158410 48 H 6.703002 8.111941 9.924035 8.087209 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482285 5.996115 4.538618 0.000000 45 H 4.566525 7.201921 6.089778 1.771802 0.000000 46 H 3.494517 6.390572 6.054329 4.766694 4.410515 47 H 4.896105 6.869989 5.981362 4.904992 4.824705 48 H 3.557333 5.128211 4.538728 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668804443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1618 1399. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000062 0.000000696 0.000000370 2 9 0.000000387 0.000001076 0.000000647 3 9 -0.000000395 0.000000319 -0.000000157 4 8 -0.000000112 -0.000000085 -0.000000134 5 7 0.000000758 -0.000000150 0.000000439 6 7 0.000000636 -0.000000513 0.000000162 7 7 0.000001200 -0.000000472 0.000000343 8 7 -0.000000177 0.000000082 -0.000000148 9 7 -0.000000395 -0.000002078 -0.000001133 10 6 0.000000911 -0.000000827 0.000000232 11 6 0.000000756 -0.000000254 0.000000500 12 6 0.000000589 0.000000206 0.000000329 13 6 -0.000000016 0.000000382 0.000000135 14 6 -0.000000185 0.000000570 0.000000158 15 6 -0.000000677 0.000000869 -0.000000021 16 6 -0.000000194 0.000000491 0.000000147 17 6 -0.000000060 0.000000325 0.000000071 18 6 -0.000000104 -0.000000082 -0.000000054 19 6 -0.000000497 -0.000001611 -0.000001094 20 6 -0.000000182 -0.000000466 -0.000000408 21 6 -0.000000023 -0.000000675 -0.000000272 22 6 -0.000000031 -0.000001093 -0.000000536 23 6 -0.000000250 -0.000001341 -0.000000725 24 6 -0.000000453 -0.000001135 -0.000000652 25 6 -0.000000400 -0.000000702 -0.000000544 26 6 0.000000007 0.000000511 0.000000162 27 6 -0.000000258 0.000000339 0.000000076 28 6 -0.000000321 0.000000548 0.000000109 29 6 -0.000000072 0.000000890 0.000000287 30 6 0.000000032 0.000001097 0.000000615 31 6 0.000000082 0.000000911 0.000000500 32 1 0.000001042 -0.000001133 0.000000117 33 1 0.000000933 0.000000227 0.000000619 34 1 -0.000000184 -0.000000141 -0.000000110 35 1 -0.000000010 0.000000954 0.000000400 36 1 -0.000000019 0.000000277 0.000000143 37 1 0.000000115 -0.000000490 -0.000000110 38 1 0.000000006 -0.000001186 -0.000000526 39 1 -0.000000629 -0.000001308 -0.000000957 40 1 -0.000000493 -0.000000608 -0.000000568 41 1 -0.000000357 0.000000058 -0.000000177 42 1 -0.000000158 0.000001050 0.000000349 43 1 0.000000196 0.000001399 0.000000712 44 1 0.000000662 0.000000464 0.000000627 45 1 0.000000533 0.000000060 0.000000310 46 1 -0.000000788 0.000000541 -0.000000233 47 1 -0.000000783 0.000001031 -0.000000024 48 1 -0.000000688 0.000000977 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000039 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= -5.18D-11 DEPred=-1.74D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00193 0.00254 0.00307 0.00402 0.00508 Eigenvalues --- 0.00804 0.00944 0.01203 0.01443 0.01627 Eigenvalues --- 0.01797 0.01922 0.02046 0.02068 0.02075 Eigenvalues --- 0.02129 0.02142 0.02166 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02252 0.02254 0.02268 0.02299 0.02399 Eigenvalues --- 0.02486 0.02505 0.03096 0.04631 0.04643 Eigenvalues --- 0.04867 0.05111 0.05460 0.05540 0.05581 Eigenvalues --- 0.05749 0.06033 0.06590 0.06701 0.07158 Eigenvalues --- 0.07400 0.08504 0.08559 0.09883 0.12618 Eigenvalues --- 0.15011 0.15560 0.15820 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16018 0.16106 0.16195 0.16900 0.18506 Eigenvalues --- 0.18968 0.19248 0.20769 0.22010 0.22094 Eigenvalues --- 0.22393 0.22972 0.23058 0.23363 0.23860 Eigenvalues --- 0.23975 0.24538 0.24786 0.24845 0.24977 Eigenvalues --- 0.25067 0.25137 0.25817 0.26182 0.26606 Eigenvalues --- 0.27463 0.29388 0.29475 0.29505 0.31121 Eigenvalues --- 0.32553 0.33504 0.34431 0.34479 0.34519 Eigenvalues --- 0.34587 0.34692 0.34803 0.35319 0.35362 Eigenvalues --- 0.35415 0.35443 0.35476 0.35491 0.35620 Eigenvalues --- 0.35692 0.35965 0.36057 0.36362 0.37080 Eigenvalues --- 0.39702 0.40408 0.40999 0.41845 0.42339 Eigenvalues --- 0.42884 0.44291 0.45360 0.45698 0.46528 Eigenvalues --- 0.46735 0.46825 0.47498 0.47520 0.47860 Eigenvalues --- 0.48022 0.48526 0.49068 0.50784 0.51335 Eigenvalues --- 0.52283 0.53683 0.54090 0.56093 0.59249 Eigenvalues --- 0.63696 0.67431 1.26055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.40096548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92824720D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -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 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.636660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979446 6.699205 2 9 0 -1.993401 10.817136 2.790043 3 9 0 2.391252 9.345360 -0.041547 4 8 0 1.083784 8.428271 4.480475 5 7 0 1.110921 11.214482 5.090747 6 7 0 2.125428 10.941168 5.939233 7 7 0 2.681442 12.650951 4.565654 8 7 0 -0.489314 7.380107 6.492299 9 7 0 3.766271 4.199837 11.972366 10 6 0 3.039735 11.827364 5.584474 11 6 0 1.459942 12.231503 4.281590 12 6 0 -0.109709 10.439036 5.114132 13 6 0 -0.053205 9.196323 4.182529 14 6 0 -1.352520 8.344487 4.379650 15 6 0 -1.369705 7.119357 3.455902 16 6 0 -1.475290 7.895661 5.810218 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864021 7.030416 7.772158 19 6 0 2.981167 4.681889 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110571 6.362930 10.063666 22 6 0 0.820033 5.787087 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265932 5.345733 9.012311 25 6 0 1.325510 5.920983 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284859 1.974575 28 6 0 1.302952 9.709536 0.659561 29 6 0 0.339073 10.493222 0.044142 30 6 0 -0.779467 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997225 11.884335 6.085042 33 1 0 0.802093 12.631977 3.522950 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979395 4.143958 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020667 6.776320 10.485661 38 1 0 0.630850 5.739815 11.979832 39 1 0 3.190899 4.948723 8.607879 40 1 0 1.514020 5.969846 7.105400 41 1 0 1.960966 8.672115 2.421671 42 1 0 0.462181 10.806223 -0.986533 43 1 0 -1.566012 11.471825 0.357066 44 1 0 -0.941687 11.087887 4.836109 45 1 0 -0.251800 10.115169 6.146512 46 1 0 -0.489979 6.497028 3.635541 47 1 0 -2.265062 6.519399 3.637534 48 1 0 -1.371443 7.427339 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446983 3.884319 5.610108 2.852392 0.000000 6 N 5.938576 5.186284 6.195724 3.086689 1.350502 7 N 7.633002 5.326333 5.677803 4.515617 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699509 13.141582 9.011316 10.179038 10 C 7.218843 5.844815 6.183283 4.074113 2.083198 11 C 6.596151 4.018796 5.280783 3.826961 1.345691 12 C 4.088699 3.015402 5.833692 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715543 3.808666 5.597502 2.963548 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268571 17 C 1.714640 6.346358 9.526145 4.977154 5.927500 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582983 12.242191 7.976691 9.179311 20 C 3.982868 7.642692 9.472002 4.748936 6.060293 21 C 4.699278 8.734449 10.829096 6.071584 7.054042 22 C 6.073834 9.959771 11.624506 6.958523 7.964815 23 C 6.764682 10.225741 11.204226 6.763325 8.012096 24 C 6.297186 9.316372 9.898740 5.606875 7.152268 25 C 4.981853 7.997031 8.962356 4.469002 6.128707 26 C 5.267952 2.374889 3.627073 2.359808 3.018256 27 C 6.424965 3.624380 2.348506 2.650322 3.666055 28 C 7.595394 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155986 30 C 6.931759 2.343705 3.610221 4.799928 4.715116 31 C 5.611389 1.354436 4.068841 3.688089 3.682703 32 H 8.006534 6.919792 6.823535 4.796577 3.125392 33 H 6.777111 3.412562 5.102246 4.320572 2.136037 34 H 4.099454 4.781286 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851023 37 H 4.423466 8.746253 11.360601 6.574185 7.303837 38 H 6.770122 10.822113 12.673300 7.979555 8.812602 39 H 7.122450 9.755124 9.735626 5.795054 7.480392 40 H 4.926397 7.377027 7.952514 3.622042 5.632719 41 H 6.561016 4.513738 2.589565 2.251129 3.782879 42 H 8.877504 4.504722 2.597775 5.994099 6.125428 43 H 7.374140 2.555514 4.510065 5.769501 5.444256 44 H 4.150815 2.316419 6.159254 3.361929 2.072213 45 H 3.497261 3.846014 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471331 2.630655 5.189883 47 H 3.463545 4.388917 6.572895 3.945771 5.962625 48 H 4.611342 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445731 0.000000 9 N 9.194379 11.289711 7.632513 0.000000 10 C 1.321800 1.358184 5.749472 9.975580 0.000000 11 C 2.203547 1.322380 5.676520 11.356710 2.087242 12 C 2.434906 3.603320 3.376461 10.049189 3.473855 13 C 3.298020 4.422616 2.970499 10.011734 4.295824 14 C 4.612068 5.903649 2.477588 10.051342 5.733580 15 C 5.743617 6.945637 3.172190 10.364941 6.792593 16 C 4.717725 6.437402 1.305059 8.894107 5.991219 17 C 6.038446 8.044367 2.306736 7.760535 7.354145 18 C 5.252657 7.378509 1.378669 6.862473 6.560182 19 C 8.261060 10.413447 6.486665 1.163211 9.126781 20 C 5.643292 7.882906 2.462904 5.393126 6.869452 21 C 6.555219 8.806967 3.732661 4.832392 7.736124 22 C 7.280495 9.532290 4.877858 3.510303 8.354865 23 C 7.206972 9.422735 5.089866 2.592215 8.190839 24 C 6.385330 8.562221 4.252119 3.510844 7.372949 25 C 5.552223 7.754770 2.871217 4.833503 6.672255 26 C 4.023644 4.382612 4.427036 11.345404 4.659535 27 C 4.397734 4.502634 5.181923 11.509091 4.787848 28 C 5.483459 5.080327 6.531408 12.822023 5.635280 29 C 6.176069 5.530511 7.208081 13.915276 6.306250 30 C 5.916411 5.428758 6.690540 13.790252 6.208807 31 C 4.909165 4.873861 5.366007 12.571995 5.434689 32 H 2.101058 2.151169 6.370475 9.683256 1.081943 33 H 3.232411 2.149312 6.169838 12.299592 3.147114 34 H 3.262024 5.057115 1.907288 8.163257 4.409799 35 H 5.086765 6.131314 3.322083 10.947810 6.144511 36 H 6.908582 8.932520 3.350790 7.717421 8.207709 37 H 6.921985 9.124877 4.073553 5.635897 8.125364 38 H 8.110282 10.341121 5.835953 3.493201 9.152136 39 H 6.645772 8.713406 4.891960 3.494518 7.515287 40 H 5.142743 7.242261 2.525485 5.647382 6.241117 41 H 4.189140 4.576777 4.923735 10.699354 4.595940 42 H 7.123962 6.257389 8.281095 14.916247 7.131945 43 H 6.713339 6.094539 7.452685 14.704769 6.976038 44 H 3.262760 3.955171 4.085980 10.978901 4.118081 45 H 2.525164 4.187268 2.767046 9.223699 3.752559 46 H 5.647808 6.985256 2.990133 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086725 6.954827 4.179228 11.326936 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534455 0.000000 16 C 5.454523 2.969530 2.522581 1.504341 2.481250 17 C 7.214533 4.789570 4.817726 3.915582 4.672538 18 C 6.681032 4.387799 4.270130 3.670766 4.346687 19 C 10.394234 8.972030 8.928025 8.919940 9.263371 20 C 7.400214 5.369017 5.282799 4.933538 5.478286 21 C 8.386839 6.411905 6.528336 6.146303 6.769058 22 C 9.268969 7.492019 7.594922 7.344601 7.885188 23 C 9.275345 7.683395 7.629003 7.543366 7.934266 24 C 8.393043 6.839679 6.597896 6.599035 6.872938 25 C 7.414561 5.641185 5.342682 5.237063 5.562507 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752174 3.588007 2.534612 3.622774 3.664310 28 C 4.416340 4.729798 3.809706 4.770110 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093427 30 C 4.372148 4.400192 3.851721 4.424444 4.634137 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220244 6.637669 7.643385 33 H 1.081055 2.858711 3.601430 4.874306 5.925384 34 H 4.414064 2.665861 1.923668 2.470437 3.065844 35 H 4.906131 2.736189 2.168900 1.093366 2.154239 36 H 8.131684 5.747489 5.877018 4.951739 5.671661 37 H 8.625714 6.564957 6.820694 6.312895 7.046773 38 H 10.104076 8.352781 8.556478 8.275316 8.863563 39 H 8.645917 7.296836 6.939022 7.074729 7.214820 40 H 6.869147 5.155124 4.627042 4.613641 4.791251 41 H 4.047168 3.828714 2.726224 3.862668 3.817599 42 H 5.547978 6.138403 5.438438 6.176504 6.056733 43 H 5.013521 5.081058 4.701134 5.099706 5.346522 44 H 2.717200 1.091096 2.189654 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788577 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774380 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756147 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519608 7.365542 28 C 6.126830 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992565 8.553402 12.907272 9.546596 30 C 5.875444 8.224443 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491723 7.770022 32 H 6.777423 7.956287 7.073797 8.928093 7.173409 33 H 5.731558 7.623404 7.225593 11.307019 8.092835 34 H 2.423435 4.173218 3.158107 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059195 9.629652 13.924255 10.616625 43 H 6.521813 8.787466 8.671937 13.627274 9.876285 44 H 3.379930 5.139738 5.008941 9.885372 6.130801 45 H 2.556607 3.927221 3.540232 8.132843 4.485811 46 H 2.766990 4.796157 4.187602 8.573793 5.083956 47 H 2.690425 4.482098 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036423 9.077378 9.031162 7.922443 6.712285 27 C 8.698169 9.605366 9.359123 8.136812 7.052805 28 C 10.081419 10.988587 10.717537 9.473043 8.413665 29 C 10.846767 11.853613 11.708624 10.518435 9.377624 30 C 10.332337 11.439339 11.457361 10.361726 9.131681 31 C 8.978983 10.109988 10.189820 9.146865 7.884984 32 H 7.949172 8.401122 8.133635 7.370183 6.859653 33 H 9.105760 10.072918 10.137734 9.239332 8.180751 34 H 5.103195 5.998818 5.846318 4.729865 3.535682 35 H 6.804421 8.074366 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247646 9.040214 8.662876 7.388799 6.406117 42 H 11.923833 12.919576 12.745511 11.534615 10.415799 43 H 11.065134 12.224333 12.325103 11.275019 10.012257 44 H 7.095302 8.254035 8.567339 7.791137 6.554767 45 H 5.426171 6.526808 6.825730 6.107315 4.917472 46 H 6.440708 7.428296 7.307535 6.150624 4.920053 47 H 6.779489 7.936278 8.091795 7.127104 5.814750 48 H 7.831960 8.934997 8.935014 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627701 5.616335 6.436202 7.197898 7.207494 33 H 3.174463 3.708075 4.121955 4.109837 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340735 9.143901 10.514523 11.166448 10.527529 38 H 10.055705 10.629359 12.014947 12.850709 12.390324 39 H 8.144593 8.173932 9.455445 10.593015 10.578308 40 H 5.893389 6.117252 7.455110 8.467750 8.313734 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007327 4.726412 5.637023 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471678 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040854 4.990946 0.000000 35 H 2.835397 7.123700 4.775462 3.474625 0.000000 36 H 7.860976 8.761006 8.544533 5.215983 5.207847 37 H 9.150449 8.404552 9.278497 5.631545 6.818164 38 H 11.044738 9.156209 10.911008 7.022303 8.942666 39 H 9.441109 7.424122 9.518156 5.019126 8.084069 40 H 7.126776 6.495276 7.597682 2.752102 5.630492 41 H 3.369654 5.280624 4.270399 3.172604 4.523829 42 H 3.390749 7.979099 4.876920 6.933497 6.066672 43 H 2.136507 7.995591 4.120278 6.556897 4.579150 44 H 2.813146 5.156259 2.673830 3.644905 2.556496 45 H 4.109434 4.603035 3.785247 2.558526 3.022949 46 H 4.246892 7.426852 6.270544 2.645874 3.063030 47 H 4.426081 8.601690 6.839896 3.874086 2.512167 48 H 3.062227 7.887439 5.749498 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804096 10.085932 7.324312 5.425802 42 H 11.096136 12.249497 13.922053 11.567582 9.485583 43 H 9.734725 11.177370 13.144232 11.543612 9.235712 44 H 6.030640 7.107269 9.061320 8.306253 6.113470 45 H 4.832598 5.528768 7.345095 6.678522 4.606656 46 H 5.807075 6.876320 8.453214 6.377323 4.041516 47 H 5.372206 6.965010 8.864987 7.545784 5.158445 48 H 6.702996 8.111936 9.924032 8.087222 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482283 5.996110 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766696 4.410516 47 H 4.896102 6.869987 5.981360 4.904996 4.824703 48 H 3.557333 5.128207 4.538724 4.413891 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671430814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000027 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000069 0.000000717 0.000000314 2 9 0.000000289 0.000001106 0.000000667 3 9 -0.000000464 0.000000351 -0.000000123 4 8 -0.000000147 -0.000000031 -0.000000241 5 7 0.000000715 -0.000000042 0.000000250 6 7 0.000000861 -0.000000646 0.000000255 7 7 0.000000892 -0.000000477 0.000000250 8 7 -0.000000302 0.000000067 -0.000000081 9 7 -0.000000447 -0.000002042 -0.000001182 10 6 0.000000891 -0.000000905 0.000000306 11 6 0.000000952 -0.000000080 0.000000553 12 6 0.000000519 0.000000063 0.000000358 13 6 0.000000114 0.000000451 0.000000160 14 6 -0.000000205 0.000000599 0.000000206 15 6 -0.000000616 0.000000807 -0.000000001 16 6 -0.000000033 0.000000431 0.000000099 17 6 0.000000010 0.000000313 0.000000058 18 6 -0.000000118 -0.000000093 -0.000000026 19 6 -0.000000262 -0.000001781 -0.000000882 20 6 -0.000000201 -0.000000463 -0.000000300 21 6 -0.000000033 -0.000000625 -0.000000381 22 6 -0.000000060 -0.000001043 -0.000000540 23 6 -0.000000393 -0.000001257 -0.000000749 24 6 -0.000000507 -0.000001127 -0.000000849 25 6 -0.000000385 -0.000000766 -0.000000523 26 6 -0.000000003 0.000000516 0.000000270 27 6 -0.000000178 0.000000332 -0.000000013 28 6 -0.000000283 0.000000518 0.000000109 29 6 -0.000000109 0.000000918 0.000000321 30 6 0.000000104 0.000001090 0.000000496 31 6 0.000000093 0.000000944 0.000000457 32 1 0.000001044 -0.000001123 0.000000101 33 1 0.000000947 0.000000180 0.000000662 34 1 -0.000000188 -0.000000178 -0.000000053 35 1 -0.000000049 0.000000959 0.000000385 36 1 0.000000054 0.000000266 0.000000158 37 1 0.000000126 -0.000000433 -0.000000124 38 1 0.000000035 -0.000001172 -0.000000497 39 1 -0.000000619 -0.000001346 -0.000000938 40 1 -0.000000533 -0.000000612 -0.000000584 41 1 -0.000000334 0.000000053 -0.000000177 42 1 -0.000000155 0.000001033 0.000000381 43 1 0.000000195 0.000001387 0.000000737 44 1 0.000000638 0.000000477 0.000000548 45 1 0.000000524 0.000000077 0.000000381 46 1 -0.000000811 0.000000550 -0.000000242 47 1 -0.000000807 0.000001031 -0.000000012 48 1 -0.000000691 0.000001005 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000609 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 0.000000033 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= 9.09D-13 DEPred=-1.64D-11 R=-5.56D-02 Trust test=-5.56D-02 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00196 0.00261 0.00304 0.00401 0.00489 Eigenvalues --- 0.00809 0.00946 0.01214 0.01437 0.01628 Eigenvalues --- 0.01797 0.01922 0.02046 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02251 0.02255 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02505 0.03102 0.04633 0.04643 Eigenvalues --- 0.04906 0.05115 0.05456 0.05538 0.05583 Eigenvalues --- 0.05730 0.06041 0.06601 0.06702 0.07160 Eigenvalues --- 0.07394 0.08508 0.08558 0.09890 0.12616 Eigenvalues --- 0.15001 0.15571 0.15827 0.15901 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16018 0.16105 0.16192 0.16885 0.18528 Eigenvalues --- 0.18984 0.19251 0.20793 0.22014 0.22135 Eigenvalues --- 0.22436 0.22972 0.23070 0.23359 0.23863 Eigenvalues --- 0.23974 0.24556 0.24792 0.24847 0.24975 Eigenvalues --- 0.25068 0.25136 0.25815 0.26177 0.26634 Eigenvalues --- 0.27465 0.29396 0.29472 0.29495 0.31119 Eigenvalues --- 0.32540 0.33495 0.34439 0.34483 0.34520 Eigenvalues --- 0.34595 0.34695 0.34803 0.35321 0.35367 Eigenvalues --- 0.35415 0.35442 0.35476 0.35492 0.35625 Eigenvalues --- 0.35696 0.35965 0.36052 0.36362 0.37084 Eigenvalues --- 0.39694 0.40426 0.41049 0.41850 0.42339 Eigenvalues --- 0.42886 0.44344 0.45362 0.45720 0.46525 Eigenvalues --- 0.46738 0.46824 0.47487 0.47535 0.47867 Eigenvalues --- 0.48028 0.48546 0.49077 0.50792 0.51397 Eigenvalues --- 0.52325 0.53702 0.54098 0.56072 0.59254 Eigenvalues --- 0.63694 0.67483 1.26074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.84046110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96349450D-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 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-7.909430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110914 11.214486 5.090747 6 7 0 2.125433 10.941169 5.939219 7 7 0 2.681417 12.650976 4.565656 8 7 0 -0.489313 7.380101 6.492297 9 7 0 3.766263 4.199824 11.972366 10 6 0 3.039728 11.827378 5.584462 11 6 0 1.459919 12.231521 4.281599 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810216 17 6 0 -2.183642 7.277662 8.054277 18 6 0 -0.864020 7.030415 7.772157 19 6 0 2.981161 4.681878 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110556 6.362961 10.063669 22 6 0 0.820046 5.787115 10.912868 23 6 0 2.016337 5.273737 10.389948 24 6 0 2.265913 5.345694 9.012306 25 6 0 1.325494 5.920947 8.171954 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284863 1.974578 28 6 0 1.302960 9.709542 0.659565 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860588 0.785692 31 6 0 -0.891985 10.436120 2.099960 32 1 0 3.997223 11.884350 6.085020 33 1 0 0.802058 12.631999 3.522971 34 1 0 0.898581 7.980669 5.330048 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733837 7.070016 8.960850 37 1 0 -1.020639 6.776380 10.485666 38 1 0 0.630875 5.739868 11.979840 39 1 0 3.190868 4.948657 8.607872 40 1 0 1.513992 5.969787 7.105392 41 1 0 1.960973 8.672120 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566009 11.471823 0.357068 44 1 0 -0.941692 11.087878 4.836114 45 1 0 -0.251797 10.115163 6.146515 46 1 0 -0.489970 6.497024 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371432 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795748 0.000000 5 N 5.446977 3.884314 5.610104 2.852398 0.000000 6 N 5.938579 5.186278 6.195703 3.086685 1.350502 7 N 7.632994 5.326322 5.677807 4.515632 2.192191 8 N 2.556054 5.270877 7.406148 2.760566 4.384926 9 N 9.349230 12.699510 13.141585 9.011318 10.179050 10 C 7.218843 5.844806 6.183267 4.074118 2.083198 11 C 6.596139 4.018787 5.280797 3.826977 1.345691 12 C 4.088691 3.015403 5.833691 2.422628 1.446305 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526145 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179322 20 C 3.982868 7.642690 9.472003 4.748936 6.060297 21 C 4.699279 8.734437 10.829088 6.071574 7.054023 22 C 6.073834 9.959761 11.624500 6.958515 7.964801 23 C 6.764681 10.225740 11.204228 6.763326 8.012104 24 C 6.297185 9.316380 9.898752 5.606887 7.152299 25 C 4.981851 7.997040 8.962368 4.469015 6.128739 26 C 5.267950 2.374889 3.627073 2.359807 3.018253 27 C 6.424965 3.624380 2.348506 2.650321 3.666053 28 C 7.595394 4.078195 1.344831 4.035970 4.683707 29 C 7.844041 3.617364 2.352948 4.949714 5.155980 30 C 6.931757 2.343705 3.610220 4.799928 4.715111 31 C 5.611386 1.354436 4.068841 3.688089 3.682698 32 H 8.006538 6.919783 6.823511 4.796579 3.125392 33 H 6.777093 3.412552 5.102279 4.320594 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249604 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851017 37 H 4.423467 8.746232 11.360585 6.574166 7.303798 38 H 6.770123 10.822097 12.673288 7.979542 8.812575 39 H 7.122448 9.755140 9.735646 5.795074 7.480440 40 H 4.926393 7.377045 7.952536 3.622071 5.632774 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374136 2.555514 4.510065 5.769501 5.444250 44 H 4.150800 2.316420 6.159256 3.361929 2.072212 45 H 3.497256 3.846017 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572897 3.945769 5.962625 48 H 4.611347 3.467551 4.882062 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445742 0.000000 9 N 9.194396 11.289739 7.632513 0.000000 10 C 1.321800 1.358184 5.749484 9.975608 0.000000 11 C 2.203547 1.322380 5.676527 11.356728 2.087242 12 C 2.434907 3.603320 3.376461 10.049190 3.473856 13 C 3.298015 4.422621 2.970499 10.011735 4.295823 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172188 10.364937 6.792593 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038451 8.044364 2.306736 7.760533 7.354149 18 C 5.252665 7.378515 1.378669 6.862472 6.560192 19 C 8.261078 10.413473 6.486665 1.163211 9.126807 20 C 5.643303 7.882918 2.462904 5.393125 6.869467 21 C 6.555206 8.806951 3.732657 4.832392 7.736113 22 C 7.280487 9.532282 4.877856 3.510303 8.354860 23 C 7.206988 9.422757 5.089865 2.592215 8.190863 24 C 6.385370 8.562271 4.252121 3.510843 7.373001 25 C 5.552264 7.754818 2.871220 4.833503 6.672304 26 C 4.023632 4.382611 4.427037 11.345405 4.659526 27 C 4.397717 4.502638 5.181924 11.509093 4.787836 28 C 5.483441 5.080328 6.531409 12.822025 5.635265 29 C 6.176051 5.530506 7.208082 13.915278 6.306233 30 C 5.916397 5.428748 6.690540 13.790254 6.208792 31 C 4.909155 4.873853 5.366007 12.571996 5.434678 32 H 2.101058 2.151169 6.370490 9.683292 1.081943 33 H 3.232411 2.149312 6.169843 12.299608 3.147114 34 H 3.262026 5.057130 1.907289 8.163258 4.409808 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908587 8.932514 3.350790 7.717418 8.207712 37 H 6.921952 9.124835 4.073547 5.635898 8.125329 38 H 8.110261 10.341095 5.835950 3.493201 9.152115 39 H 6.645830 8.713482 4.891963 3.494518 7.515361 40 H 5.142807 7.242336 2.525490 5.647383 6.241192 41 H 4.189123 4.576788 4.923736 10.699356 4.595932 42 H 7.123944 6.257382 8.281096 14.916248 7.131927 43 H 6.713327 6.094526 7.452685 14.704770 6.976022 44 H 3.262763 3.955167 4.085976 10.978899 4.118081 45 H 2.525169 4.187267 2.767045 9.223697 3.752562 46 H 5.647804 6.985265 2.990131 9.638221 6.683542 47 H 6.642759 7.932547 3.470413 10.546405 7.752803 48 H 6.086718 6.954830 4.179226 11.326932 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523859 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681032 4.387794 4.270128 3.670766 4.346688 19 C 10.394250 8.972031 8.928026 8.919939 9.263367 20 C 7.400220 5.369013 5.282797 4.933537 5.478285 21 C 8.386818 6.411883 6.528324 6.146299 6.769061 22 C 9.268955 7.492002 7.594912 7.344598 7.885189 23 C 9.275358 7.683394 7.629003 7.543365 7.934263 24 C 8.393083 6.839695 6.597906 6.599037 6.872931 25 C 7.414599 5.641202 5.342694 5.237065 5.562499 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874309 5.925394 34 H 4.414079 2.665862 1.923668 2.470438 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747480 5.877015 4.951739 5.671665 37 H 8.625670 6.564919 6.820672 6.312888 7.046779 38 H 10.104048 8.352755 8.556463 8.275311 8.863567 39 H 8.645978 7.296864 6.939040 7.074733 7.214809 40 H 6.869210 5.155159 4.627066 4.613646 4.791237 41 H 4.047185 3.828713 2.726224 3.862670 3.817601 42 H 5.547982 6.138404 5.438438 6.176504 6.056735 43 H 5.013515 5.081058 4.701134 5.099706 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223433 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502844 3.717700 1.403231 22 C 5.979261 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756145 10.290469 6.763031 27 C 4.872042 7.236138 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777431 7.956296 7.073811 8.928127 7.173429 33 H 5.731556 7.623389 7.225589 11.307032 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163398 38 H 6.866411 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627274 9.876284 44 H 3.379923 5.139724 5.008931 9.885370 6.130793 45 H 2.556607 3.927212 3.540226 8.132841 4.485806 46 H 2.766990 4.796160 4.187602 8.573788 5.083954 47 H 2.690426 4.482104 4.395359 9.435847 5.582045 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077370 9.031162 7.922453 6.712296 27 C 8.698160 9.605358 9.359124 8.136824 7.052817 28 C 10.081409 10.988579 10.717538 9.473054 8.413677 29 C 10.846757 11.853605 11.708625 10.518446 9.377635 30 C 10.332326 11.439330 11.457361 10.361736 9.131690 31 C 8.978972 10.109978 10.189820 9.146874 7.884993 32 H 7.949166 8.401122 8.133666 7.370242 6.859709 33 H 9.105736 10.072901 10.137744 9.239368 8.180785 34 H 5.103186 5.998810 5.846318 4.729875 3.535695 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932190 4.252798 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394870 2.142708 1.084191 41 H 8.247638 9.040207 8.662877 7.388811 6.406130 42 H 11.923823 12.919567 12.745512 11.534625 10.415810 43 H 11.065123 12.224324 12.325103 11.275028 10.012266 44 H 7.095277 8.254014 8.567335 7.791149 6.554780 45 H 5.426146 6.526788 6.825727 6.107328 4.917489 46 H 6.440711 7.428298 7.307531 6.150615 4.920043 47 H 6.779498 7.936284 8.091792 7.127092 5.814737 48 H 7.831961 8.934997 8.935011 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627689 5.616319 6.436180 7.197876 7.207475 33 H 3.174480 3.708104 4.121985 4.109858 3.623783 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312449 9.600737 10.033384 9.220696 37 H 8.340715 9.143883 10.514506 11.166430 10.527509 38 H 10.055690 10.629346 12.014934 12.850695 12.390310 39 H 8.144611 8.173952 9.455464 10.593034 10.578325 40 H 5.893412 6.117275 7.455132 8.467771 8.313753 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937797 4.995694 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324186 3.653421 4.731945 5.436458 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471664 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040862 4.990963 0.000000 35 H 2.835396 7.123701 4.775457 3.474626 0.000000 36 H 7.860973 8.761015 8.544514 5.215982 5.207847 37 H 9.150428 8.404522 9.278449 5.631529 6.818156 38 H 11.044724 9.156193 10.910976 7.022292 8.942661 39 H 9.441126 7.424206 9.518212 5.019143 8.084074 40 H 7.126796 6.495357 7.597740 2.752131 5.630498 41 H 3.369654 5.280610 4.270431 3.172604 4.523829 42 H 3.390749 7.979074 4.876940 6.933497 6.066671 43 H 2.136507 7.995572 4.120278 6.556898 4.579148 44 H 2.813148 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022954 46 H 4.246894 7.426852 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062229 7.887433 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312214 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804079 10.085920 7.324333 5.425828 42 H 11.096135 12.249479 13.922040 11.567600 9.485603 43 H 9.734721 11.177349 13.144217 11.543628 9.235730 44 H 6.030625 7.107228 9.061291 8.306277 6.113499 45 H 4.832589 5.528727 7.345066 6.678547 4.606690 46 H 5.807080 6.876327 8.453218 6.377310 4.041498 47 H 5.372214 6.965026 8.864998 7.545765 5.158421 48 H 6.703000 8.111939 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494515 6.390570 6.054327 4.766694 4.410515 47 H 4.896104 6.869988 5.981361 4.904993 4.824705 48 H 3.557333 5.128209 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669560846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3612 3446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3464 3389. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000056 0.000000698 0.000000368 2 9 0.000000338 0.000001098 0.000000671 3 9 -0.000000437 0.000000331 -0.000000123 4 8 -0.000000107 -0.000000069 -0.000000108 5 7 0.000000620 -0.000000271 0.000000424 6 7 0.000000731 -0.000000522 0.000000182 7 7 0.000001207 -0.000000573 0.000000498 8 7 -0.000000125 0.000000069 -0.000000147 9 7 -0.000000417 -0.000002056 -0.000001154 10 6 0.000000949 -0.000000688 0.000000122 11 6 0.000000917 -0.000000126 0.000000476 12 6 0.000000514 0.000000209 0.000000355 13 6 -0.000000011 0.000000308 0.000000175 14 6 -0.000000181 0.000000633 0.000000165 15 6 -0.000000668 0.000000841 -0.000000022 16 6 -0.000000194 0.000000479 0.000000131 17 6 -0.000000085 0.000000299 0.000000101 18 6 -0.000000169 -0.000000047 -0.000000079 19 6 -0.000000387 -0.000001697 -0.000000990 20 6 -0.000000176 -0.000000486 -0.000000349 21 6 -0.000000060 -0.000000654 -0.000000279 22 6 -0.000000106 -0.000001060 -0.000000515 23 6 -0.000000258 -0.000001329 -0.000000736 24 6 -0.000000435 -0.000001139 -0.000000732 25 6 -0.000000405 -0.000000701 -0.000000584 26 6 -0.000000026 0.000000530 0.000000197 27 6 -0.000000208 0.000000332 0.000000020 28 6 -0.000000294 0.000000555 0.000000063 29 6 -0.000000099 0.000000890 0.000000336 30 6 0.000000080 0.000001089 0.000000554 31 6 0.000000090 0.000000925 0.000000454 32 1 0.000000991 -0.000001151 0.000000095 33 1 0.000000884 0.000000216 0.000000587 34 1 -0.000000181 -0.000000137 -0.000000146 35 1 -0.000000023 0.000000948 0.000000396 36 1 0.000000015 0.000000289 0.000000117 37 1 0.000000136 -0.000000479 -0.000000121 38 1 0.000000014 -0.000001180 -0.000000500 39 1 -0.000000612 -0.000001324 -0.000000960 40 1 -0.000000505 -0.000000607 -0.000000569 41 1 -0.000000340 0.000000046 -0.000000169 42 1 -0.000000158 0.000001044 0.000000365 43 1 0.000000200 0.000001392 0.000000726 44 1 0.000000647 0.000000469 0.000000607 45 1 0.000000538 0.000000044 0.000000329 46 1 -0.000000787 0.000000535 -0.000000232 47 1 -0.000000785 0.000001040 -0.000000017 48 1 -0.000000689 0.000000987 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000608 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 0.000000026 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= -1.86D-11 DEPred=-7.91D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00253 0.00307 0.00402 0.00506 Eigenvalues --- 0.00805 0.00944 0.01204 0.01441 0.01628 Eigenvalues --- 0.01797 0.01922 0.02045 0.02068 0.02075 Eigenvalues --- 0.02129 0.02142 0.02166 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02252 0.02254 0.02268 0.02298 0.02399 Eigenvalues --- 0.02486 0.02505 0.03098 0.04629 0.04644 Eigenvalues --- 0.04884 0.05114 0.05463 0.05540 0.05582 Eigenvalues --- 0.05746 0.06032 0.06590 0.06701 0.07163 Eigenvalues --- 0.07405 0.08507 0.08558 0.09883 0.12621 Eigenvalues --- 0.15023 0.15559 0.15823 0.15901 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16018 0.16105 0.16193 0.16895 0.18511 Eigenvalues --- 0.18976 0.19251 0.20793 0.22010 0.22104 Eigenvalues --- 0.22406 0.22972 0.23054 0.23367 0.23865 Eigenvalues --- 0.23976 0.24550 0.24791 0.24846 0.24976 Eigenvalues --- 0.25067 0.25138 0.25819 0.26176 0.26621 Eigenvalues --- 0.27467 0.29399 0.29473 0.29498 0.31127 Eigenvalues --- 0.32544 0.33506 0.34430 0.34478 0.34519 Eigenvalues --- 0.34587 0.34694 0.34803 0.35319 0.35360 Eigenvalues --- 0.35415 0.35442 0.35476 0.35492 0.35618 Eigenvalues --- 0.35692 0.35966 0.36062 0.36363 0.37093 Eigenvalues --- 0.39694 0.40423 0.41024 0.41847 0.42339 Eigenvalues --- 0.42879 0.44330 0.45358 0.45683 0.46530 Eigenvalues --- 0.46724 0.46824 0.47484 0.47519 0.47861 Eigenvalues --- 0.48024 0.48558 0.49074 0.50797 0.51358 Eigenvalues --- 0.52302 0.53696 0.54092 0.56086 0.59240 Eigenvalues --- 0.63700 0.67455 1.26062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.33664316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96885375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00001 -0.00001 -1.55477 D15 2.58225 -0.00000 0.00000 -0.00001 -0.00001 2.58224 D16 0.54377 -0.00000 0.00000 -0.00001 -0.00001 0.54376 D17 1.55441 -0.00000 0.00000 -0.00001 -0.00001 1.55440 D18 -0.59176 -0.00000 0.00000 -0.00001 -0.00001 -0.59177 D19 -2.63024 -0.00000 0.00000 -0.00001 -0.00001 -2.63025 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000019 0.000004 NO Predicted change in Energy=-6.469172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993401 10.817136 2.790042 3 9 0 2.391253 9.345361 -0.041546 4 8 0 1.083784 8.428270 4.480475 5 7 0 1.110920 11.214482 5.090747 6 7 0 2.125429 10.941167 5.939232 7 7 0 2.681440 12.650953 4.565654 8 7 0 -0.489314 7.380107 6.492299 9 7 0 3.766271 4.199837 11.972366 10 6 0 3.039734 11.827365 5.584473 11 6 0 1.459940 12.231505 4.281591 12 6 0 -0.109709 10.439036 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352520 8.344487 4.379650 15 6 0 -1.369705 7.119356 3.455902 16 6 0 -1.475290 7.895660 5.810218 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864021 7.030415 7.772158 19 6 0 2.981167 4.681888 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110569 6.362933 10.063666 22 6 0 0.820034 5.787090 10.912864 23 6 0 2.016341 5.273744 10.389948 24 6 0 2.265930 5.345730 9.012310 25 6 0 1.325509 5.920980 8.171958 26 6 0 0.071779 9.645977 2.730696 27 6 0 1.188309 9.284860 1.974575 28 6 0 1.302953 9.709536 0.659561 29 6 0 0.339074 10.493222 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997225 11.884335 6.085039 33 1 0 0.802090 12.631979 3.522952 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979395 4.143958 36 1 0 -2.733840 7.070010 8.960848 37 1 0 -1.020665 6.776325 10.485661 38 1 0 0.630852 5.739819 11.979833 39 1 0 3.190896 4.948718 8.607878 40 1 0 1.514017 5.969842 7.105400 41 1 0 1.960967 8.672115 2.421672 42 1 0 0.462182 10.806224 -0.986532 43 1 0 -1.566011 11.471825 0.357066 44 1 0 -0.941687 11.087886 4.836110 45 1 0 -0.251800 10.115168 6.146513 46 1 0 -0.489979 6.497027 3.635540 47 1 0 -2.265061 6.519398 3.637534 48 1 0 -1.371443 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446983 3.884319 5.610107 2.852393 0.000000 6 N 5.938577 5.186284 6.195721 3.086689 1.350502 7 N 7.633001 5.326332 5.677802 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699509 13.141582 9.011316 10.179038 10 C 7.218843 5.844814 6.183281 4.074113 2.083198 11 C 6.596150 4.018796 5.280784 3.826962 1.345691 12 C 4.088699 3.015402 5.833692 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715543 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268571 17 C 1.714640 6.346358 9.526145 4.977154 5.927500 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242191 7.976690 9.179311 20 C 3.982868 7.642692 9.472002 4.748935 6.060293 21 C 4.699279 8.734448 10.829095 6.071583 7.054040 22 C 6.073834 9.959770 11.624506 6.958522 7.964813 23 C 6.764682 10.225741 11.204226 6.763325 8.012095 24 C 6.297186 9.316373 9.898741 5.606876 7.152269 25 C 4.981853 7.997032 8.962357 4.469002 6.128709 26 C 5.267952 2.374889 3.627073 2.359808 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715116 31 C 5.611389 1.354436 4.068841 3.688089 3.682703 32 H 8.006535 6.919792 6.823532 4.796577 3.125392 33 H 6.777110 3.412562 5.102249 4.320575 2.136037 34 H 4.099454 4.781286 5.739728 0.977968 3.249597 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851023 37 H 4.423466 8.746251 11.360599 6.574183 7.303834 38 H 6.770122 10.822111 12.673298 7.979554 8.812599 39 H 7.122450 9.755126 9.735627 5.795055 7.480395 40 H 4.926397 7.377028 7.952515 3.622044 5.632723 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877505 4.504722 2.597775 5.994099 6.125427 43 H 7.374140 2.555514 4.510065 5.769501 5.444256 44 H 4.150814 2.316419 6.159254 3.361929 2.072212 45 H 3.497261 3.846014 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471331 2.630654 5.189883 47 H 3.463546 4.388917 6.572895 3.945771 5.962625 48 H 4.611343 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194379 11.289712 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975581 0.000000 11 C 2.203547 1.322380 5.676520 11.356710 2.087242 12 C 2.434906 3.603320 3.376461 10.049188 3.473855 13 C 3.298020 4.422617 2.970499 10.011734 4.295824 14 C 4.612068 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364941 6.792593 16 C 4.717726 6.437403 1.305059 8.894107 5.991220 17 C 6.038447 8.044367 2.306736 7.760535 7.354146 18 C 5.252658 7.378510 1.378669 6.862473 6.560183 19 C 8.261061 10.413448 6.486665 1.163211 9.126782 20 C 5.643293 7.882907 2.462904 5.393126 6.869453 21 C 6.555217 8.806966 3.732660 4.832392 7.736123 22 C 7.280494 9.532289 4.877858 3.510303 8.354864 23 C 7.206972 9.422736 5.089866 2.592215 8.190840 24 C 6.385332 8.562224 4.252119 3.510844 7.372953 25 C 5.552226 7.754773 2.871217 4.833503 6.672258 26 C 4.023643 4.382611 4.427036 11.345404 4.659534 27 C 4.397732 4.502634 5.181923 11.509090 4.787846 28 C 5.483457 5.080326 6.531408 12.822023 5.635278 29 C 6.176067 5.530510 7.208081 13.915276 6.306248 30 C 5.916409 5.428757 6.690540 13.790252 6.208805 31 C 4.909164 4.873860 5.366007 12.571995 5.434688 32 H 2.101058 2.151168 6.370476 9.683257 1.081943 33 H 3.232411 2.149312 6.169838 12.299593 3.147114 34 H 3.262024 5.057116 1.907288 8.163256 4.409799 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908583 8.932520 3.350790 7.717421 8.207710 37 H 6.921982 9.124873 4.073552 5.635897 8.125361 38 H 8.110280 10.341118 5.835953 3.493201 9.152134 39 H 6.645776 8.713412 4.891960 3.494518 7.515292 40 H 5.142747 7.242267 2.525485 5.647382 6.241122 41 H 4.189138 4.576777 4.923735 10.699353 4.595938 42 H 7.123960 6.257387 8.281095 14.916246 7.131943 43 H 6.713338 6.094538 7.452685 14.704769 6.976036 44 H 3.262761 3.955170 4.085980 10.978900 4.118081 45 H 2.525165 4.187268 2.767046 9.223698 3.752559 46 H 5.647808 6.985256 2.990134 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086724 6.954827 4.179228 11.326936 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969530 2.522581 1.504341 2.481250 17 C 7.214532 4.789569 4.817725 3.915582 4.672538 18 C 6.681032 4.387799 4.270130 3.670766 4.346688 19 C 10.394234 8.972030 8.928025 8.919940 9.263371 20 C 7.400214 5.369016 5.282798 4.933538 5.478286 21 C 8.386836 6.411902 6.528334 6.146303 6.769058 22 C 9.268967 7.492017 7.594921 7.344601 7.885188 23 C 9.275345 7.683394 7.629002 7.543365 7.934267 24 C 8.393046 6.839679 6.597896 6.599035 6.872938 25 C 7.414563 5.641185 5.342683 5.237063 5.562506 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622775 3.664310 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676205 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220243 6.637669 7.643384 33 H 1.081055 2.858711 3.601431 4.874306 5.925385 34 H 4.414065 2.665861 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154239 36 H 8.131683 5.747488 5.877018 4.951739 5.671661 37 H 8.625710 6.564953 6.820692 6.312894 7.046774 38 H 10.104073 8.352778 8.556476 8.275315 8.863563 39 H 8.645921 7.296838 6.939023 7.074729 7.214819 40 H 6.869151 5.155126 4.627043 4.613641 4.791250 41 H 4.047169 3.828714 2.726224 3.862669 3.817599 42 H 5.547978 6.138403 5.438438 6.176504 6.056734 43 H 5.013521 5.081058 4.701134 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710567 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756146 10.290468 6.763032 27 C 4.872041 7.236139 6.550308 10.519608 7.365542 28 C 6.126830 8.529491 7.903322 11.853698 8.745299 29 C 6.579276 8.992565 8.553402 12.907272 9.546596 30 C 5.875444 8.224443 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491722 7.770022 32 H 6.777424 7.956289 7.073798 8.928095 7.173411 33 H 5.731558 7.623403 7.225592 11.307019 8.092834 34 H 2.423435 4.173218 3.158107 7.099992 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866414 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675958 3.408616 40 H 3.784472 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787466 8.671937 13.627274 9.876285 44 H 3.379930 5.139737 5.008940 9.885371 6.130800 45 H 2.556607 3.927220 3.540231 8.132842 4.485810 46 H 2.766990 4.796157 4.187602 8.573793 5.083956 47 H 2.690426 4.482099 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036422 9.077377 9.031162 7.922443 6.712286 27 C 8.698168 9.605365 9.359122 8.136813 7.052805 28 C 10.081418 10.988586 10.717536 9.473043 8.413666 29 C 10.846766 11.853612 11.708623 10.518436 9.377625 30 C 10.332336 11.439338 11.457361 10.361727 9.131681 31 C 8.978982 10.109987 10.189820 9.146865 7.884984 32 H 7.949172 8.401121 8.133637 7.370187 6.859657 33 H 9.105757 10.072916 10.137734 9.239334 8.180753 34 H 5.103194 5.998817 5.846317 4.729865 3.535682 35 H 6.804421 8.074366 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247645 9.040213 8.662875 7.388799 6.406118 42 H 11.923832 12.919575 12.745510 11.534615 10.415800 43 H 11.065133 12.224332 12.325103 11.275020 10.012258 44 H 7.095300 8.254032 8.567338 7.791137 6.554768 45 H 5.426168 6.526806 6.825729 6.107315 4.917473 46 H 6.440709 7.428297 7.307536 6.150624 4.920052 47 H 6.779490 7.936279 8.091795 7.127104 5.814749 48 H 7.831960 8.934997 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627699 5.616333 6.436199 7.197895 7.207492 33 H 3.174465 3.708078 4.121958 4.109839 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340733 9.143899 10.514522 11.166447 10.527527 38 H 10.055703 10.629358 12.014946 12.850707 12.390323 39 H 8.144594 8.173933 9.455446 10.593016 10.578309 40 H 5.893391 6.117253 7.455112 8.467752 8.313735 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007327 4.726412 5.637023 5.956951 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040854 4.990948 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860976 8.761007 8.544531 5.215983 5.207847 37 H 9.150447 8.404550 9.278493 5.631544 6.818163 38 H 11.044737 9.156207 10.911004 7.022302 8.942665 39 H 9.441110 7.424127 9.518160 5.019127 8.084070 40 H 7.126778 6.495282 7.597686 2.752103 5.630492 41 H 3.369654 5.280622 4.270402 3.172604 4.523829 42 H 3.390749 7.979096 4.876922 6.933497 6.066673 43 H 2.136507 7.995589 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673829 3.644905 2.556496 45 H 4.109435 4.603036 3.785246 2.558526 3.022949 46 H 4.246892 7.426852 6.270546 2.645874 3.063030 47 H 4.426081 8.601690 6.839896 3.874086 2.512167 48 H 3.062227 7.887438 5.749499 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312202 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804094 10.085931 7.324313 5.425804 42 H 11.096136 12.249496 13.922052 11.567583 9.485584 43 H 9.734725 11.177368 13.144231 11.543613 9.235713 44 H 6.030639 7.107266 9.061318 8.306255 6.113472 45 H 4.832597 5.528764 7.345092 6.678524 4.606659 46 H 5.807076 6.876321 8.453215 6.377323 4.041515 47 H 5.372207 6.965011 8.864988 7.545782 5.158443 48 H 6.702996 8.111937 9.924032 8.087222 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766696 4.410516 47 H 4.896103 6.869987 5.981360 4.904996 4.824703 48 H 3.557333 5.128208 4.538724 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671384610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3257 381. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000020 0.000000723 0.000000312 2 9 0.000000302 0.000001102 0.000000671 3 9 -0.000000458 0.000000347 -0.000000122 4 8 -0.000000149 -0.000000039 -0.000000186 5 7 0.000000710 -0.000000055 0.000000260 6 7 0.000000842 -0.000000671 0.000000268 7 7 0.000000913 -0.000000535 0.000000346 8 7 -0.000000234 0.000000066 -0.000000112 9 7 -0.000000384 -0.000002080 -0.000001124 10 6 0.000000931 -0.000000814 0.000000227 11 6 0.000000937 -0.000000050 0.000000491 12 6 0.000000488 0.000000108 0.000000362 13 6 0.000000079 0.000000386 0.000000151 14 6 -0.000000192 0.000000623 0.000000204 15 6 -0.000000632 0.000000808 -0.000000011 16 6 -0.000000106 0.000000456 0.000000083 17 6 -0.000000026 0.000000308 0.000000060 18 6 -0.000000143 -0.000000085 -0.000000008 19 6 -0.000000536 -0.000001612 -0.000001130 20 6 -0.000000187 -0.000000468 -0.000000307 21 6 -0.000000025 -0.000000640 -0.000000308 22 6 0.000000072 -0.000001106 -0.000000579 23 6 -0.000000290 -0.000001318 -0.000000682 24 6 -0.000000505 -0.000001151 -0.000000661 25 6 -0.000000345 -0.000000780 -0.000000534 26 6 -0.000000010 0.000000528 0.000000241 27 6 -0.000000200 0.000000340 0.000000003 28 6 -0.000000272 0.000000518 0.000000107 29 6 -0.000000112 0.000000913 0.000000323 30 6 0.000000096 0.000001094 0.000000504 31 6 0.000000112 0.000000921 0.000000479 32 1 0.000001040 -0.000001139 0.000000113 33 1 0.000000937 0.000000177 0.000000668 34 1 -0.000000182 -0.000000159 -0.000000102 35 1 -0.000000040 0.000000949 0.000000388 36 1 0.000000046 0.000000270 0.000000159 37 1 0.000000122 -0.000000424 -0.000000125 38 1 0.000000023 -0.000001150 -0.000000524 39 1 -0.000000652 -0.000001341 -0.000000956 40 1 -0.000000538 -0.000000619 -0.000000596 41 1 -0.000000338 0.000000054 -0.000000178 42 1 -0.000000155 0.000001038 0.000000371 43 1 0.000000193 0.000001389 0.000000734 44 1 0.000000650 0.000000468 0.000000563 45 1 0.000000532 0.000000067 0.000000373 46 1 -0.000000805 0.000000544 -0.000000240 47 1 -0.000000799 0.000001035 -0.000000012 48 1 -0.000000689 0.000001000 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000038 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= 4.82D-11 DEPred=-6.47D-12 R=-7.45D+00 Trust test=-7.45D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00196 0.00265 0.00303 0.00400 0.00482 Eigenvalues --- 0.00810 0.00948 0.01218 0.01437 0.01627 Eigenvalues --- 0.01797 0.01922 0.02045 0.02068 0.02076 Eigenvalues --- 0.02128 0.02143 0.02166 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02251 0.02256 0.02268 0.02299 0.02400 Eigenvalues --- 0.02486 0.02506 0.03103 0.04630 0.04643 Eigenvalues --- 0.04913 0.05111 0.05456 0.05536 0.05583 Eigenvalues --- 0.05721 0.06049 0.06612 0.06708 0.07160 Eigenvalues --- 0.07413 0.08509 0.08559 0.09892 0.12609 Eigenvalues --- 0.14966 0.15573 0.15823 0.15896 0.15957 Eigenvalues --- 0.15995 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16104 0.16191 0.16881 0.18535 Eigenvalues --- 0.18998 0.19250 0.20765 0.22015 0.22135 Eigenvalues --- 0.22468 0.22971 0.23067 0.23359 0.23865 Eigenvalues --- 0.23975 0.24561 0.24792 0.24846 0.24976 Eigenvalues --- 0.25068 0.25136 0.25816 0.26174 0.26621 Eigenvalues --- 0.27471 0.29405 0.29465 0.29493 0.31121 Eigenvalues --- 0.32544 0.33506 0.34438 0.34485 0.34521 Eigenvalues --- 0.34603 0.34694 0.34804 0.35320 0.35367 Eigenvalues --- 0.35415 0.35441 0.35476 0.35492 0.35625 Eigenvalues --- 0.35694 0.35965 0.36054 0.36367 0.37104 Eigenvalues --- 0.39694 0.40415 0.40971 0.41834 0.42344 Eigenvalues --- 0.42880 0.44363 0.45357 0.45771 0.46543 Eigenvalues --- 0.46724 0.46823 0.47479 0.47524 0.47867 Eigenvalues --- 0.48028 0.48586 0.49068 0.50785 0.51412 Eigenvalues --- 0.52343 0.53712 0.54099 0.56074 0.59235 Eigenvalues --- 0.63670 0.67479 1.26055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.80945397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96319936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 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Maximum Force 0.000000 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=-1.285407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979451 6.699204 2 9 0 -1.993400 10.817129 2.790042 3 9 0 2.391265 9.345373 -0.041540 4 8 0 1.083789 8.428269 4.480476 5 7 0 1.110911 11.214488 5.090746 6 7 0 2.125433 10.941171 5.939216 7 7 0 2.681408 12.650985 4.565658 8 7 0 -0.489312 7.380099 6.492296 9 7 0 3.766260 4.199817 11.972365 10 6 0 3.039724 11.827385 5.584460 11 6 0 1.459911 12.231527 4.281602 12 6 0 -0.109711 10.439031 5.114135 13 6 0 -0.053201 9.196319 4.182530 14 6 0 -1.352515 8.344480 4.379647 15 6 0 -1.369693 7.119349 3.455900 16 6 0 -1.475287 7.895654 5.810215 17 6 0 -2.183641 7.277665 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981159 4.681873 11.262226 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110550 6.362973 10.063671 22 6 0 0.820052 5.787125 10.912870 23 6 0 2.016335 5.273733 10.389947 24 6 0 2.265906 5.345677 9.012304 25 6 0 1.325488 5.920932 8.171952 26 6 0 0.071784 9.645977 2.730698 27 6 0 1.188317 9.284865 1.974579 28 6 0 1.302962 9.709544 0.659566 29 6 0 0.339081 10.493227 0.044146 30 6 0 -0.779461 10.860588 0.785692 31 6 0 -0.891984 10.436119 2.099960 32 1 0 3.997220 11.884358 6.085016 33 1 0 0.802047 12.632005 3.522977 34 1 0 0.898583 7.980668 5.330048 35 1 0 -2.210881 8.979385 4.143952 36 1 0 -2.733835 7.070021 8.960851 37 1 0 -1.020627 6.776403 10.485669 38 1 0 0.630885 5.739888 11.979842 39 1 0 3.190855 4.948629 8.607868 40 1 0 1.513980 5.969763 7.105389 41 1 0 1.960976 8.672123 2.421676 42 1 0 0.462191 10.806230 -0.986528 43 1 0 -1.566008 11.471822 0.357067 44 1 0 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6.346352 9.526146 4.977152 5.927493 18 C 2.543228 6.358945 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976693 9.179327 20 C 3.982868 7.642690 9.472004 4.748936 6.060299 21 C 4.699280 8.734433 10.829085 6.071570 7.054016 22 C 6.073835 9.959758 11.624497 6.958512 7.964797 23 C 6.764681 10.225741 11.204229 6.763327 8.012109 24 C 6.297184 9.316384 9.898756 5.606892 7.152312 25 C 4.981850 7.997044 8.962373 4.469021 6.128752 26 C 5.267949 2.374889 3.627073 2.359807 3.018252 27 C 6.424964 3.624381 2.348506 2.650321 3.666052 28 C 7.595393 4.078195 1.344831 4.035971 4.683706 29 C 7.844040 3.617364 2.352948 4.949714 5.155979 30 C 6.931755 2.343705 3.610220 4.799928 4.715109 31 C 5.611384 1.354436 4.068841 3.688089 3.682697 32 H 8.006537 6.919780 6.823506 4.796580 3.125392 33 H 6.777086 3.412549 5.102288 4.320600 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249606 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257269 10.605985 6.040931 6.851014 37 H 4.423468 8.746224 11.360578 6.574159 7.303783 38 H 6.770124 10.822092 12.673283 7.979537 8.812566 39 H 7.122447 9.755147 9.735654 5.795083 7.480461 40 H 4.926392 7.377052 7.952545 3.622083 5.632796 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877502 4.504722 2.597775 5.994099 6.125421 43 H 7.374135 2.555514 4.510065 5.769501 5.444248 44 H 4.150793 2.316420 6.159257 3.361929 2.072211 45 H 3.497251 3.846018 6.772767 2.721227 2.044539 46 H 4.208534 4.651721 5.471337 2.630653 5.189886 47 H 3.463558 4.388918 6.572898 3.945769 5.962626 48 H 4.611349 3.467552 4.882062 3.365589 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452418 6.445746 0.000000 9 N 9.194404 11.289750 7.632512 0.000000 10 C 1.321800 1.358184 5.749488 9.975619 0.000000 11 C 2.203547 1.322380 5.676530 11.356736 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298014 4.422623 2.970500 10.011735 4.295823 14 C 4.612069 5.903653 2.477587 10.051341 5.733582 15 C 5.743613 6.945645 3.172186 10.364934 6.792593 16 C 4.717732 6.437407 1.305059 8.894106 5.991226 17 C 6.038450 8.044361 2.306736 7.760533 7.354148 18 C 5.252667 7.378516 1.378669 6.862471 6.560194 19 C 8.261085 10.413483 6.486664 1.163211 9.126818 20 C 5.643307 7.882922 2.462904 5.393125 6.869472 21 C 6.555200 8.806945 3.732657 4.832392 7.736107 22 C 7.280484 9.532278 4.877855 3.510302 8.354857 23 C 7.206994 9.422765 5.089865 2.592215 8.190872 24 C 6.385387 8.562291 4.252122 3.510843 7.373021 25 C 5.552281 7.754836 2.871221 4.833502 6.672324 26 C 4.023629 4.382612 4.427037 11.345406 4.659524 27 C 4.397713 4.502641 5.181925 11.509093 4.787834 28 C 5.483436 5.080329 6.531409 12.822026 5.635261 29 C 6.176047 5.530505 7.208082 13.915279 6.306229 30 C 5.916394 5.428746 6.690540 13.790254 6.208788 31 C 4.909152 4.873852 5.366007 12.571997 5.434675 32 H 2.101058 2.151168 6.370494 9.683305 1.081943 33 H 3.232411 2.149312 6.169845 12.299615 3.147114 34 H 3.262028 5.057135 1.907290 8.163258 4.409812 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908586 8.932510 3.350790 7.717416 8.207710 37 H 6.921938 9.124818 4.073545 5.635898 8.125313 38 H 8.110252 10.341085 5.835949 3.493201 9.152106 39 H 6.645855 8.713511 4.891964 3.494517 7.515392 40 H 5.142834 7.242365 2.525492 5.647382 6.241222 41 H 4.189119 4.576792 4.923737 10.699356 4.595931 42 H 7.123939 6.257381 8.281096 14.916249 7.131922 43 H 6.713323 6.094523 7.452685 14.704771 6.976018 44 H 3.262763 3.955166 4.085975 10.978900 4.118081 45 H 2.525170 4.187267 2.767046 9.223698 3.752562 46 H 5.647804 6.985269 2.990128 9.638217 6.683544 47 H 6.642759 7.932549 3.470412 10.546402 7.752804 48 H 6.086716 6.954831 4.179224 11.326929 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392906 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901085 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969526 2.522581 1.504341 2.481250 17 C 7.214520 4.789557 4.817721 3.915582 4.672543 18 C 6.681032 4.387793 4.270127 3.670766 4.346688 19 C 10.394257 8.972032 8.928026 8.919938 9.263364 20 C 7.400222 5.369013 5.282797 4.933537 5.478284 21 C 8.386811 6.411876 6.528320 6.146298 6.769061 22 C 9.268951 7.491996 7.594909 7.344597 7.885189 23 C 9.275364 7.683395 7.629003 7.543364 7.934261 24 C 8.393098 6.839703 6.597910 6.599038 6.872927 25 C 7.414614 5.641210 5.342699 5.237066 5.562495 26 C 3.319227 2.518462 1.525002 2.538022 2.997936 27 C 3.752191 3.588007 2.534612 3.622775 3.664312 28 C 4.416354 4.729798 3.809706 4.770111 4.655285 29 C 4.715292 5.090103 4.354547 5.125932 5.093430 30 C 4.372145 4.400193 3.851721 4.424444 4.634140 31 C 3.676202 3.114035 2.564715 3.127942 3.614934 32 H 3.132214 4.460769 5.220241 6.637671 7.643384 33 H 1.081055 2.858710 3.601444 4.874310 5.925398 34 H 4.414083 2.665863 1.923668 2.470437 3.065840 35 H 4.906128 2.736190 2.168901 1.093366 2.154239 36 H 8.131668 5.747476 5.877014 4.951739 5.671667 37 H 8.625653 6.564906 6.820665 6.312885 7.046781 38 H 10.104037 8.352746 8.556458 8.275309 8.863567 39 H 8.646002 7.296877 6.939048 7.074734 7.214804 40 H 6.869235 5.155175 4.627076 4.613648 4.791231 41 H 4.047191 3.828714 2.726224 3.862670 3.817601 42 H 5.547983 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081058 4.701134 5.099705 5.346525 44 H 2.717192 1.091096 2.189652 2.811290 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091302 4.227324 2.788578 2.170434 1.092466 47 H 6.849721 4.710567 3.515004 2.171270 1.092979 48 H 5.882944 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610916 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722659 3.028535 2.502845 3.717699 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327704 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944578 3.764669 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290469 6.763031 27 C 4.872042 7.236138 6.550308 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967940 12.730929 9.097447 31 C 4.534335 6.862807 6.616149 11.491723 7.770021 32 H 6.777433 7.956296 7.073815 8.928140 7.173436 33 H 5.731555 7.623384 7.225588 11.307038 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607626 2.940735 37 H 4.829007 2.741446 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187463 5.883542 4.634031 2.675957 3.408616 40 H 3.784475 4.035269 2.687832 4.592446 2.152612 41 H 4.888047 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629651 13.924257 10.616625 43 H 6.521811 8.787462 8.671934 13.627275 9.876283 44 H 3.379921 5.139719 5.008928 9.885370 6.130792 45 H 2.556606 3.927208 3.540224 8.132842 4.485805 46 H 2.766990 4.796162 4.187602 8.573784 5.083953 47 H 2.690427 4.482107 4.395359 9.435844 5.582044 48 H 3.436362 5.706855 5.403198 10.241519 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036408 9.077366 9.031163 7.922457 6.712301 27 C 8.698156 9.605355 9.359124 8.136828 7.052821 28 C 10.081406 10.988576 10.717539 9.473058 8.413681 29 C 10.846753 11.853602 11.708625 10.518450 9.377639 30 C 10.332322 11.439327 11.457362 10.361740 9.131695 31 C 8.978968 10.109975 10.189821 9.146878 7.884998 32 H 7.949161 8.401120 8.133677 7.370265 6.859730 33 H 9.105728 10.072896 10.137748 9.239382 8.180798 34 H 5.103182 5.998807 5.846319 4.729879 3.535700 35 H 6.804416 8.074362 8.403194 7.546278 6.171290 36 H 2.932192 4.252800 5.275706 5.288990 4.291953 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247635 9.040204 8.662878 7.388816 6.406135 42 H 11.923819 12.919565 12.745512 11.534629 10.415814 43 H 11.065119 12.224321 12.325103 11.275032 10.012270 44 H 7.095269 8.254008 8.567336 7.791155 6.554786 45 H 5.426138 6.526782 6.825728 6.107336 4.917497 46 H 6.440712 7.428297 7.307528 6.150609 4.920037 47 H 6.779501 7.936286 8.091789 7.127086 5.814731 48 H 7.831962 8.934996 8.935008 7.822206 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627686 5.616315 6.436175 7.197871 7.207470 33 H 3.174485 3.708112 4.121993 4.109864 3.623785 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220694 37 H 8.340707 9.143876 10.514499 11.166423 10.527501 38 H 10.055685 10.629341 12.014929 12.850690 12.390305 39 H 8.144619 8.173960 9.455472 10.593041 10.578332 40 H 5.893421 6.117285 7.455141 8.467779 8.313761 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937798 4.995695 4.060038 45 H 3.463040 4.490921 5.717379 6.142555 5.438062 46 H 3.324188 3.653423 4.731947 5.436460 5.219785 47 H 4.007328 4.726414 5.637025 5.956953 5.402403 48 H 2.666403 3.192200 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471660 0.000000 33 H 3.117152 4.163190 0.000000 34 H 4.434957 5.040866 4.990968 0.000000 35 H 2.835395 7.123701 4.775456 3.474626 0.000000 36 H 7.860971 8.761014 8.544507 5.215981 5.207847 37 H 9.150421 8.404507 9.278432 5.631522 6.818153 38 H 11.044718 9.156184 10.910965 7.022287 8.942659 39 H 9.441133 7.424240 9.518235 5.019151 8.084076 40 H 7.126804 6.495389 7.597763 2.752143 5.630500 41 H 3.369654 5.280607 4.270440 3.172604 4.523829 42 H 3.390749 7.979068 4.876945 6.933497 6.066671 43 H 2.136507 7.995567 4.120279 6.556898 4.579148 44 H 2.813148 5.156260 2.673819 3.644904 2.556493 45 H 4.109437 4.603040 3.785241 2.558525 3.022956 46 H 4.246895 7.426853 6.270565 2.645869 3.063030 47 H 4.426082 8.601691 6.839904 3.874083 2.512166 48 H 3.062230 7.887432 5.749514 3.741713 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712208 2.456503 0.000000 39 H 6.302924 4.960189 4.306942 0.000000 40 H 4.764162 4.301301 4.959132 2.472259 0.000000 41 H 8.207849 8.804072 10.085915 7.324341 5.425838 42 H 11.096134 12.249472 13.922034 11.567607 9.485610 43 H 9.734720 11.177342 13.144212 11.543635 9.235737 44 H 6.030619 7.107213 9.061281 8.306289 6.113511 45 H 4.832585 5.528712 7.345056 6.678559 4.606705 46 H 5.807081 6.876329 8.453219 6.377302 4.041490 47 H 5.372217 6.965032 8.865001 7.545756 5.158411 48 H 6.703002 8.111941 9.924034 8.087208 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482285 5.996115 4.538618 0.000000 45 H 4.566525 7.201921 6.089778 1.771802 0.000000 46 H 3.494517 6.390572 6.054329 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824705 48 H 3.557333 5.128210 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668819262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000021 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1365. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2941 2805. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3110 758. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000031 0.000000700 0.000000379 2 9 0.000000358 0.000001087 0.000000653 3 9 -0.000000416 0.000000324 -0.000000140 4 8 -0.000000099 -0.000000061 -0.000000158 5 7 0.000000720 -0.000000229 0.000000459 6 7 0.000000647 -0.000000500 0.000000140 7 7 0.000001239 -0.000000498 0.000000386 8 7 -0.000000166 0.000000071 -0.000000119 9 7 -0.000000437 -0.000002052 -0.000001172 10 6 0.000000909 -0.000000783 0.000000202 11 6 0.000000796 -0.000000221 0.000000515 12 6 0.000000586 0.000000217 0.000000333 13 6 -0.000000011 0.000000367 0.000000169 14 6 -0.000000182 0.000000584 0.000000152 15 6 -0.000000675 0.000000857 -0.000000016 16 6 -0.000000175 0.000000460 0.000000180 17 6 -0.000000045 0.000000313 0.000000069 18 6 -0.000000119 -0.000000060 -0.000000093 19 6 -0.000000255 -0.000001761 -0.000000874 20 6 -0.000000188 -0.000000469 -0.000000398 21 6 -0.000000064 -0.000000650 -0.000000301 22 6 -0.000000188 -0.000001020 -0.000000493 23 6 -0.000000287 -0.000001319 -0.000000756 24 6 -0.000000447 -0.000001116 -0.000000838 25 6 -0.000000426 -0.000000687 -0.000000583 26 6 -0.000000008 0.000000511 0.000000201 27 6 -0.000000216 0.000000326 0.000000043 28 6 -0.000000320 0.000000564 0.000000073 29 6 -0.000000084 0.000000888 0.000000317 30 6 0.000000063 0.000001089 0.000000588 31 6 0.000000068 0.000000941 0.000000453 32 1 0.000001030 -0.000001137 0.000000106 33 1 0.000000911 0.000000229 0.000000597 34 1 -0.000000191 -0.000000154 -0.000000098 35 1 -0.000000022 0.000000959 0.000000397 36 1 -0.000000003 0.000000282 0.000000126 37 1 0.000000132 -0.000000494 -0.000000117 38 1 0.000000011 -0.000001191 -0.000000491 39 1 -0.000000599 -0.000001322 -0.000000957 40 1 -0.000000497 -0.000000607 -0.000000551 41 1 -0.000000346 0.000000047 -0.000000167 42 1 -0.000000158 0.000001044 0.000000364 43 1 0.000000201 0.000001393 0.000000721 44 1 0.000000649 0.000000464 0.000000620 45 1 0.000000534 0.000000053 0.000000312 46 1 -0.000000787 0.000000541 -0.000000231 47 1 -0.000000786 0.000001033 -0.000000021 48 1 -0.000000689 0.000000984 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000036 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= -4.64D-11 DEPred=-1.29D-11 R= 3.61D+00 Trust test= 3.61D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00254 0.00307 0.00404 0.00507 Eigenvalues --- 0.00804 0.00945 0.01204 0.01443 0.01627 Eigenvalues --- 0.01798 0.01922 0.02046 0.02068 0.02075 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02252 0.02254 0.02268 0.02299 0.02399 Eigenvalues --- 0.02486 0.02505 0.03098 0.04626 0.04645 Eigenvalues --- 0.04886 0.05114 0.05464 0.05540 0.05581 Eigenvalues --- 0.05748 0.06035 0.06589 0.06706 0.07164 Eigenvalues --- 0.07413 0.08508 0.08561 0.09883 0.12622 Eigenvalues --- 0.15035 0.15557 0.15821 0.15901 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16019 0.16107 0.16194 0.16899 0.18524 Eigenvalues --- 0.18975 0.19246 0.20787 0.22010 0.22096 Eigenvalues --- 0.22413 0.22972 0.23055 0.23369 0.23864 Eigenvalues --- 0.23977 0.24549 0.24792 0.24846 0.24978 Eigenvalues --- 0.25067 0.25138 0.25820 0.26177 0.26625 Eigenvalues --- 0.27470 0.29407 0.29466 0.29503 0.31130 Eigenvalues --- 0.32553 0.33518 0.34430 0.34478 0.34519 Eigenvalues --- 0.34586 0.34695 0.34803 0.35319 0.35361 Eigenvalues --- 0.35415 0.35442 0.35476 0.35492 0.35618 Eigenvalues --- 0.35692 0.35966 0.36058 0.36362 0.37113 Eigenvalues --- 0.39691 0.40415 0.41012 0.41849 0.42338 Eigenvalues --- 0.42877 0.44347 0.45360 0.45671 0.46537 Eigenvalues --- 0.46733 0.46824 0.47488 0.47523 0.47863 Eigenvalues --- 0.48026 0.48598 0.49067 0.50799 0.51346 Eigenvalues --- 0.52298 0.53699 0.54093 0.56096 0.59245 Eigenvalues --- 0.63704 0.67440 1.26042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.90212764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96872318D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000028 0.000004 NO Predicted change in Energy=-1.386195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699205 2 9 0 -1.993401 10.817136 2.790042 3 9 0 2.391252 9.345360 -0.041546 4 8 0 1.083783 8.428270 4.480475 5 7 0 1.110920 11.214482 5.090748 6 7 0 2.125428 10.941167 5.939233 7 7 0 2.681441 12.650951 4.565655 8 7 0 -0.489314 7.380107 6.492299 9 7 0 3.766271 4.199838 11.972366 10 6 0 3.039734 11.827364 5.584474 11 6 0 1.459942 12.231503 4.281591 12 6 0 -0.109709 10.439036 5.114133 13 6 0 -0.053205 9.196322 4.182529 14 6 0 -1.352520 8.344487 4.379650 15 6 0 -1.369705 7.119357 3.455901 16 6 0 -1.475290 7.895660 5.810218 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864021 7.030415 7.772158 19 6 0 2.981167 4.681889 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110570 6.362932 10.063666 22 6 0 0.820034 5.787089 10.912864 23 6 0 2.016341 5.273745 10.389948 24 6 0 2.265931 5.345731 9.012310 25 6 0 1.325509 5.920981 8.171958 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974575 28 6 0 1.302953 9.709536 0.659561 29 6 0 0.339074 10.493222 0.044142 30 6 0 -0.779466 10.860588 0.785690 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997225 11.884334 6.085042 33 1 0 0.802092 12.631977 3.522951 34 1 0 0.898578 7.980672 5.330049 35 1 0 -2.210885 8.979395 4.143958 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020666 6.776323 10.485661 38 1 0 0.630852 5.739818 11.979832 39 1 0 3.190897 4.948720 8.607878 40 1 0 1.514018 5.969843 7.105400 41 1 0 1.960966 8.672115 2.421672 42 1 0 0.462182 10.806224 -0.986532 43 1 0 -1.566011 11.471825 0.357066 44 1 0 -0.941687 11.087886 4.836110 45 1 0 -0.251800 10.115168 6.146513 46 1 0 -0.489979 6.497027 3.635540 47 1 0 -2.265062 6.519398 3.637534 48 1 0 -1.371443 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884320 5.610107 2.852392 0.000000 6 N 5.938576 5.186284 6.195723 3.086689 1.350502 7 N 7.633001 5.326333 5.677802 4.515617 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699509 13.141581 9.011316 10.179036 10 C 7.218843 5.844815 6.183282 4.074113 2.083198 11 C 6.596151 4.018797 5.280784 3.826961 1.345691 12 C 4.088699 3.015402 5.833692 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715543 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268571 17 C 1.714640 6.346359 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775519 4.072237 5.347594 19 C 8.188873 11.582982 12.242190 7.976690 9.179310 20 C 3.982868 7.642692 9.472002 4.748935 6.060292 21 C 4.699278 8.734448 10.829095 6.071583 7.054040 22 C 6.073834 9.959770 11.624505 6.958522 7.964813 23 C 6.764682 10.225741 11.204225 6.763325 8.012094 24 C 6.297186 9.316372 9.898740 5.606875 7.152268 25 C 4.981853 7.997032 8.962356 4.469002 6.128707 26 C 5.267952 2.374889 3.627073 2.359808 3.018256 27 C 6.424965 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155986 30 C 6.931760 2.343705 3.610220 4.799928 4.715116 31 C 5.611390 1.354436 4.068841 3.688089 3.682703 32 H 8.006534 6.919792 6.823534 4.796577 3.125392 33 H 6.777111 3.412563 5.102247 4.320573 2.136037 34 H 4.099454 4.781286 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851022 37 H 4.423466 8.746252 11.360600 6.574184 7.303834 38 H 6.770122 10.822112 12.673298 7.979554 8.812599 39 H 7.122450 9.755125 9.735626 5.795054 7.480393 40 H 4.926397 7.377028 7.952514 3.622043 5.632720 41 H 6.561016 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994099 6.125428 43 H 7.374141 2.555514 4.510065 5.769501 5.444257 44 H 4.150815 2.316419 6.159254 3.361929 2.072213 45 H 3.497261 3.846014 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471331 2.630654 5.189883 47 H 3.463546 4.388917 6.572895 3.945771 5.962625 48 H 4.611343 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445731 0.000000 9 N 9.194377 11.289710 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975578 0.000000 11 C 2.203547 1.322380 5.676520 11.356708 2.087242 12 C 2.434906 3.603320 3.376461 10.049188 3.473855 13 C 3.298020 4.422617 2.970499 10.011734 4.295824 14 C 4.612068 5.903649 2.477587 10.051342 5.733580 15 C 5.743616 6.945637 3.172190 10.364941 6.792593 16 C 4.717725 6.437402 1.305059 8.894107 5.991219 17 C 6.038445 8.044366 2.306736 7.760535 7.354145 18 C 5.252656 7.378509 1.378669 6.862472 6.560182 19 C 8.261059 10.413446 6.486665 1.163211 9.126779 20 C 5.643291 7.882906 2.462904 5.393126 6.869451 21 C 6.555216 8.806965 3.732660 4.832392 7.736122 22 C 7.280493 9.532288 4.877858 3.510302 8.354862 23 C 7.206971 9.422734 5.089866 2.592215 8.190838 24 C 6.385330 8.562221 4.252119 3.510843 7.372950 25 C 5.552224 7.754771 2.871217 4.833503 6.672255 26 C 4.023644 4.382612 4.427036 11.345403 4.659535 27 C 4.397734 4.502634 5.181923 11.509090 4.787847 28 C 5.483458 5.080327 6.531408 12.822022 5.635279 29 C 6.176068 5.530511 7.208081 13.915275 6.306249 30 C 5.916410 5.428758 6.690540 13.790252 6.208806 31 C 4.909165 4.873861 5.366007 12.571995 5.434689 32 H 2.101058 2.151169 6.370475 9.683254 1.081943 33 H 3.232411 2.149312 6.169838 12.299591 3.147114 34 H 3.262024 5.057115 1.907288 8.163256 4.409798 35 H 5.086765 6.131314 3.322083 10.947810 6.144511 36 H 6.908582 8.932519 3.350790 7.717421 8.207709 37 H 6.921982 9.124874 4.073553 5.635897 8.125361 38 H 8.110279 10.341117 5.835953 3.493201 9.152133 39 H 6.645773 8.713408 4.891960 3.494518 7.515288 40 H 5.142744 7.242264 2.525485 5.647382 6.241119 41 H 4.189139 4.576777 4.923734 10.699352 4.595939 42 H 7.123961 6.257388 8.281095 14.916246 7.131944 43 H 6.713339 6.094539 7.452685 14.704769 6.976037 44 H 3.262761 3.955171 4.085980 10.978900 4.118082 45 H 2.525164 4.187268 2.767046 9.223697 3.752559 46 H 5.647808 6.985256 2.990133 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086725 6.954827 4.179228 11.326936 6.993701 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534455 0.000000 16 C 5.454523 2.969530 2.522581 1.504341 2.481250 17 C 7.214532 4.789569 4.817725 3.915582 4.672538 18 C 6.681031 4.387799 4.270129 3.670766 4.346688 19 C 10.394232 8.972029 8.928025 8.919940 9.263371 20 C 7.400213 5.369016 5.282798 4.933538 5.478286 21 C 8.386836 6.411903 6.528335 6.146303 6.769058 22 C 9.268967 7.492017 7.594921 7.344601 7.885188 23 C 9.275344 7.683394 7.629002 7.543365 7.934267 24 C 8.393044 6.839679 6.597896 6.599035 6.872938 25 C 7.414561 5.641185 5.342682 5.237063 5.562506 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622775 3.664310 28 C 4.416340 4.729798 3.809706 4.770111 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093427 30 C 4.372148 4.400193 3.851721 4.424444 4.634137 31 C 3.676205 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220244 6.637669 7.643384 33 H 1.081055 2.858711 3.601430 4.874306 5.925385 34 H 4.414064 2.665861 1.923668 2.470437 3.065844 35 H 4.906131 2.736189 2.168900 1.093366 2.154240 36 H 8.131683 5.747488 5.877018 4.951739 5.671661 37 H 8.625711 6.564954 6.820692 6.312894 7.046774 38 H 10.104073 8.352779 8.556476 8.275315 8.863563 39 H 8.645918 7.296837 6.939023 7.074729 7.214820 40 H 6.869149 5.155125 4.627043 4.613641 4.791250 41 H 4.047168 3.828714 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056733 43 H 5.013521 5.081058 4.701134 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756146 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730927 9.097448 31 C 4.534337 6.862812 6.616152 11.491722 7.770022 32 H 6.777424 7.956287 7.073797 8.928091 7.173409 33 H 5.731558 7.623403 7.225592 11.307017 8.092834 34 H 2.423435 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883547 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643362 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379930 5.139738 5.008940 9.885371 6.130800 45 H 2.556607 3.927220 3.540231 8.132842 4.485810 46 H 2.766990 4.796157 4.187602 8.573793 5.083956 47 H 2.690425 4.482098 4.395357 9.435851 5.582045 48 H 3.436361 5.706850 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036422 9.077377 9.031161 7.922443 6.712285 27 C 8.698168 9.605365 9.359122 8.136812 7.052805 28 C 10.081418 10.988586 10.717536 9.473042 8.413665 29 C 10.846766 11.853612 11.708623 10.518435 9.377624 30 C 10.332336 11.439338 11.457361 10.361726 9.131681 31 C 8.978982 10.109987 10.189820 9.146865 7.884984 32 H 7.949170 8.401119 8.133634 7.370183 6.859654 33 H 9.105758 10.072916 10.137732 9.239333 8.180752 34 H 5.103194 5.998817 5.846317 4.729865 3.535682 35 H 6.804421 8.074366 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247645 9.040213 8.662875 7.388799 6.406117 42 H 11.923832 12.919575 12.745510 11.534615 10.415799 43 H 11.065133 12.224333 12.325103 11.275019 10.012257 44 H 7.095301 8.254033 8.567338 7.791137 6.554767 45 H 5.426169 6.526807 6.825729 6.107315 4.917473 46 H 6.440709 7.428296 7.307536 6.150624 4.920052 47 H 6.779490 7.936279 8.091795 7.127104 5.814749 48 H 7.831960 8.934997 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627700 5.616334 6.436201 7.197897 7.207493 33 H 3.174464 3.708076 4.121957 4.109838 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340733 9.143900 10.514522 11.166447 10.527527 38 H 10.055703 10.629358 12.014946 12.850708 12.390323 39 H 8.144593 8.173932 9.455445 10.593015 10.578308 40 H 5.893390 6.117252 7.455111 8.467751 8.313735 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438060 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007327 4.726412 5.637023 5.956951 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471677 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040854 4.990947 0.000000 35 H 2.835397 7.123700 4.775462 3.474625 0.000000 36 H 7.860976 8.761005 8.544532 5.215982 5.207847 37 H 9.150448 8.404549 9.278494 5.631544 6.818163 38 H 11.044737 9.156205 10.911004 7.022302 8.942665 39 H 9.441109 7.424123 9.518157 5.019126 8.084069 40 H 7.126777 6.495278 7.597684 2.752103 5.630492 41 H 3.369654 5.280623 4.270400 3.172604 4.523829 42 H 3.390749 7.979098 4.876921 6.933497 6.066673 43 H 2.136507 7.995590 4.120278 6.556898 4.579150 44 H 2.813146 5.156259 2.673830 3.644905 2.556496 45 H 4.109434 4.603036 3.785246 2.558526 3.022949 46 H 4.246892 7.426852 6.270545 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512167 48 H 3.062227 7.887439 5.749499 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804094 10.085931 7.324312 5.425803 42 H 11.096136 12.249496 13.922052 11.567582 9.485584 43 H 9.734725 11.177369 13.144231 11.543612 9.235713 44 H 6.030639 7.107267 9.061318 8.306254 6.113471 45 H 4.832597 5.528765 7.345092 6.678523 4.606658 46 H 5.807076 6.876321 8.453215 6.377323 4.041516 47 H 5.372207 6.965011 8.864988 7.545783 5.158444 48 H 6.702996 8.111937 9.924032 8.087222 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538614 0.000000 45 H 4.566528 7.201920 6.089775 1.771802 0.000000 46 H 3.494512 6.390566 6.054325 4.766696 4.410516 47 H 4.896102 6.869987 5.981360 4.904996 4.824703 48 H 3.557333 5.128208 4.538724 4.413891 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671786158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000021 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2618 2499. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000018 0.000000705 0.000000325 2 9 0.000000290 0.000001103 0.000000681 3 9 -0.000000470 0.000000354 -0.000000115 4 8 -0.000000122 -0.000000051 -0.000000226 5 7 0.000000551 -0.000000005 0.000000144 6 7 0.000001032 -0.000000755 0.000000441 7 7 0.000000779 -0.000000657 0.000000391 8 7 -0.000000210 0.000000053 -0.000000119 9 7 -0.000000472 -0.000002029 -0.000001202 10 6 0.000000921 -0.000000710 0.000000124 11 6 0.000001158 0.000000106 0.000000468 12 6 0.000000417 -0.000000003 0.000000350 13 6 0.000000105 0.000000394 0.000000157 14 6 -0.000000194 0.000000604 0.000000218 15 6 -0.000000620 0.000000811 -0.000000004 16 6 -0.000000159 0.000000505 0.000000004 17 6 -0.000000015 0.000000320 0.000000036 18 6 -0.000000185 -0.000000123 0.000000137 19 6 -0.000000146 -0.000001848 -0.000000784 20 6 -0.000000186 -0.000000469 -0.000000279 21 6 -0.000000034 -0.000000614 -0.000000423 22 6 -0.000000121 -0.000001014 -0.000000526 23 6 -0.000000455 -0.000001225 -0.000000799 24 6 -0.000000483 -0.000001133 -0.000000899 25 6 -0.000000424 -0.000000749 -0.000000518 26 6 -0.000000010 0.000000531 0.000000258 27 6 -0.000000157 0.000000334 -0.000000041 28 6 -0.000000288 0.000000520 0.000000116 29 6 -0.000000102 0.000000909 0.000000331 30 6 0.000000119 0.000001089 0.000000474 31 6 0.000000078 0.000000949 0.000000469 32 1 0.000000997 -0.000001154 0.000000102 33 1 0.000000927 0.000000155 0.000000687 34 1 -0.000000198 -0.000000166 -0.000000068 35 1 -0.000000042 0.000000960 0.000000385 36 1 0.000000071 0.000000270 0.000000143 37 1 0.000000147 -0.000000426 -0.000000121 38 1 0.000000053 -0.000001164 -0.000000478 39 1 -0.000000609 -0.000001373 -0.000000935 40 1 -0.000000531 -0.000000629 -0.000000595 41 1 -0.000000339 0.000000056 -0.000000175 42 1 -0.000000157 0.000001035 0.000000380 43 1 0.000000190 0.000001388 0.000000738 44 1 0.000000643 0.000000490 0.000000542 45 1 0.000000529 0.000000069 0.000000421 46 1 -0.000000804 0.000000544 -0.000000241 47 1 -0.000000802 0.000001038 -0.000000010 48 1 -0.000000690 0.000001006 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000613 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 0.000000055 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= 3.91D-11 DEPred=-1.39D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00272 0.00302 0.00402 0.00473 Eigenvalues --- 0.00812 0.00949 0.01225 0.01439 0.01626 Eigenvalues --- 0.01797 0.01922 0.02045 0.02068 0.02077 Eigenvalues --- 0.02128 0.02143 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02251 0.02257 0.02268 0.02298 0.02401 Eigenvalues --- 0.02486 0.02506 0.03104 0.04637 0.04643 Eigenvalues --- 0.04924 0.05110 0.05455 0.05534 0.05583 Eigenvalues --- 0.05710 0.06058 0.06630 0.06707 0.07162 Eigenvalues --- 0.07410 0.08508 0.08559 0.09904 0.12606 Eigenvalues --- 0.14955 0.15572 0.15830 0.15896 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16018 0.16106 0.16194 0.16876 0.18559 Eigenvalues --- 0.19010 0.19256 0.20751 0.22016 0.22144 Eigenvalues --- 0.22511 0.22972 0.23072 0.23358 0.23867 Eigenvalues --- 0.23975 0.24577 0.24790 0.24845 0.24979 Eigenvalues --- 0.25068 0.25136 0.25817 0.26190 0.26610 Eigenvalues --- 0.27476 0.29404 0.29469 0.29494 0.31127 Eigenvalues --- 0.32527 0.33501 0.34442 0.34487 0.34522 Eigenvalues --- 0.34613 0.34695 0.34804 0.35320 0.35365 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35627 Eigenvalues --- 0.35695 0.35966 0.36059 0.36375 0.37085 Eigenvalues --- 0.39693 0.40378 0.41080 0.41866 0.42341 Eigenvalues --- 0.42872 0.44382 0.45357 0.45677 0.46540 Eigenvalues --- 0.46717 0.46824 0.47482 0.47510 0.47852 Eigenvalues --- 0.48021 0.48587 0.49046 0.50764 0.51426 Eigenvalues --- 0.52422 0.53738 0.54111 0.56083 0.59228 Eigenvalues --- 0.63648 0.67460 1.26085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-5.37518683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96585941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85600 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14391 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 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D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.270102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965470 7.979456 6.699206 2 9 0 -1.993399 10.817126 2.790041 3 9 0 2.391268 9.345376 -0.041538 4 8 0 1.083791 8.428271 4.480478 5 7 0 1.110908 11.214492 5.090745 6 7 0 2.125432 10.941178 5.939211 7 7 0 2.681397 12.650997 4.565656 8 7 0 -0.489311 7.380096 6.492296 9 7 0 3.766255 4.199804 11.972364 10 6 0 3.039719 11.827396 5.584456 11 6 0 1.459901 12.231535 4.281602 12 6 0 -0.109712 10.439031 5.114135 13 6 0 -0.053200 9.196319 4.182531 14 6 0 -1.352512 8.344478 4.379647 15 6 0 -1.369687 7.119346 3.455901 16 6 0 -1.475285 7.895654 5.810215 17 6 0 -2.183638 7.277670 8.054280 18 6 0 -0.864018 7.030416 7.772158 19 6 0 2.981155 4.681863 11.262225 20 6 0 0.123651 6.433699 8.681931 21 6 0 -0.110544 6.362983 10.063673 22 6 0 0.820056 5.787133 10.912871 23 6 0 2.016333 5.273727 10.389947 24 6 0 2.265898 5.345659 9.012302 25 6 0 1.325481 5.920918 8.171950 26 6 0 0.071785 9.645977 2.730698 27 6 0 1.188320 9.284866 1.974580 28 6 0 1.302965 9.709545 0.659567 29 6 0 0.339083 10.493227 0.044146 30 6 0 -0.779460 10.860586 0.785691 31 6 0 -0.891983 10.436118 2.099959 32 1 0 3.997215 11.884373 6.085010 33 1 0 0.802034 12.632012 3.522979 34 1 0 0.898584 7.980668 5.330049 35 1 0 -2.210879 8.979381 4.143950 36 1 0 -2.733832 7.070029 8.960854 37 1 0 -1.020615 6.776425 10.485672 38 1 0 0.630895 5.739905 11.979845 39 1 0 3.190842 4.948600 8.607864 40 1 0 1.513969 5.969739 7.105386 41 1 0 1.960979 8.672125 2.421678 42 1 0 0.462193 10.806230 -0.986528 43 1 0 -1.566008 11.471819 0.357066 44 1 0 -0.941699 11.087873 4.836116 45 1 0 -0.251795 10.115161 6.146516 46 1 0 -0.489960 6.497020 3.635545 47 1 0 -2.265043 6.519385 3.637529 48 1 0 -1.371420 7.427327 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927359 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639041 4.246564 4.795749 0.000000 5 N 5.446968 3.884310 5.610102 2.852400 0.000000 6 N 5.938575 5.186274 6.195693 3.086684 1.350502 7 N 7.632984 5.326314 5.677812 4.515641 2.192191 8 N 2.556054 5.270877 7.406149 2.760567 4.384933 9 N 9.349230 12.699513 13.141588 9.011321 10.179067 10 C 7.218837 5.844799 6.183261 4.074122 2.083198 11 C 6.596127 4.018780 5.280805 3.826986 1.345691 12 C 4.088681 3.015402 5.833691 2.422628 1.446306 13 C 4.036797 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715554 3.808670 5.597506 2.963545 5.059277 16 C 1.737234 4.233780 7.162049 2.932704 4.268573 17 C 1.714641 6.346350 9.526146 4.977152 5.927490 18 C 2.543228 6.358944 8.775521 4.072237 5.347598 19 C 8.188872 11.582985 12.242196 7.976695 9.179338 20 C 3.982868 7.642690 9.472004 4.748937 6.060304 21 C 4.699280 8.734430 10.829082 6.071566 7.054013 22 C 6.073835 9.959756 11.624495 6.958509 7.964796 23 C 6.764681 10.225742 11.204230 6.763328 8.012118 24 C 6.297183 9.316389 9.898761 5.606898 7.152329 25 C 4.981849 7.997048 8.962377 4.469027 6.128768 26 C 5.267947 2.374890 3.627073 2.359808 3.018250 27 C 6.424963 3.624381 2.348506 2.650322 3.666051 28 C 7.595392 4.078195 1.344831 4.035971 4.683705 29 C 7.844038 3.617364 2.352948 4.949714 5.155977 30 C 6.931753 2.343705 3.610220 4.799928 4.715106 31 C 5.611382 1.354436 4.068841 3.688089 3.682694 32 H 8.006535 6.919776 6.823501 4.796582 3.125392 33 H 6.777077 3.412544 5.102296 4.320605 2.136037 34 H 4.099453 4.781287 5.739728 0.977968 3.249610 35 H 2.845802 2.292961 6.231534 3.357354 4.114172 36 H 2.448626 7.257266 10.605985 6.040930 6.851010 37 H 4.423469 8.746217 11.360573 6.574152 7.303771 38 H 6.770125 10.822089 12.673279 7.979533 8.812561 39 H 7.122446 9.755154 9.735662 5.795092 7.480485 40 H 4.926390 7.377059 7.952553 3.622095 5.632821 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877501 4.504722 2.597775 5.994099 6.125418 43 H 7.374132 2.555514 4.510065 5.769501 5.444245 44 H 4.150784 2.316420 6.159259 3.361929 2.072211 45 H 3.497246 3.846019 6.772767 2.721226 2.044539 46 H 4.208537 4.651723 5.471339 2.630653 5.189887 47 H 3.463563 4.388918 6.572898 3.945769 5.962626 48 H 4.611353 3.467554 4.882062 3.365588 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452425 6.445752 0.000000 9 N 9.194419 11.289769 7.632512 0.000000 10 C 1.321800 1.358184 5.749496 9.975639 0.000000 11 C 2.203547 1.322380 5.676535 11.356750 2.087242 12 C 2.434907 3.603320 3.376463 10.049197 3.473856 13 C 3.298014 4.422624 2.970501 10.011738 4.295824 14 C 4.612070 5.903654 2.477587 10.051341 5.733583 15 C 5.743613 6.945647 3.172184 10.364930 6.792595 16 C 4.717734 6.437408 1.305059 8.894106 5.991229 17 C 6.038451 8.044359 2.306736 7.760533 7.354148 18 C 5.252672 7.378520 1.378669 6.862472 6.560200 19 C 8.261099 10.413500 6.486665 1.163211 9.126836 20 C 5.643315 7.882930 2.462904 5.393125 6.869482 21 C 6.555199 8.806943 3.732656 4.832392 7.736107 22 C 7.280486 9.532280 4.877854 3.510303 8.354861 23 C 7.207007 9.422780 5.089865 2.592216 8.190888 24 C 6.385409 8.562316 4.252122 3.510843 7.373048 25 C 5.552302 7.754859 2.871221 4.833503 6.672348 26 C 4.023626 4.382612 4.427038 11.345408 4.659523 27 C 4.397710 4.502643 5.181925 11.509096 4.787832 28 C 5.483431 5.080330 6.531410 12.822028 5.635258 29 C 6.176042 5.530503 7.208082 13.915281 6.306225 30 C 5.916389 5.428742 6.690540 13.790257 6.208783 31 C 4.909148 4.873849 5.366007 12.571999 5.434671 32 H 2.101058 2.151168 6.370502 9.683329 1.081943 33 H 3.232411 2.149312 6.169848 12.299627 3.147114 34 H 3.262032 5.057142 1.907291 8.163260 4.409818 35 H 5.086768 6.131310 3.322084 10.947811 6.144512 36 H 6.908586 8.932506 3.350790 7.717416 8.207709 37 H 6.921928 9.124806 4.073544 5.635899 8.125303 38 H 8.110249 10.341081 5.835948 3.493201 9.152103 39 H 6.645885 8.713546 4.891965 3.494518 7.515429 40 H 5.142864 7.242397 2.525493 5.647383 6.241257 41 H 4.189116 4.576797 4.923738 10.699359 4.595931 42 H 7.123934 6.257378 8.281096 14.916251 7.131917 43 H 6.713319 6.094517 7.452685 14.704773 6.976012 44 H 3.262764 3.955165 4.085975 10.978905 4.118081 45 H 2.525171 4.187267 2.767048 9.223702 3.752563 46 H 5.647804 6.985273 2.990125 9.638211 6.683546 47 H 6.642760 7.932550 3.470409 10.546397 7.752806 48 H 6.086715 6.954832 4.179222 11.326924 6.993697 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392908 1.554160 0.000000 14 C 4.798801 2.543851 1.566110 0.000000 15 C 5.901087 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969525 2.522580 1.504341 2.481250 17 C 7.214517 4.789553 4.817720 3.915582 4.672545 18 C 6.681034 4.387792 4.270127 3.670765 4.346687 19 C 10.394270 8.972037 8.928029 8.919939 9.263361 20 C 7.400227 5.369014 5.282798 4.933537 5.478282 21 C 8.386808 6.411871 6.528317 6.146297 6.769061 22 C 9.268951 7.491993 7.594907 7.344596 7.885187 23 C 9.275375 7.683399 7.629005 7.543364 7.934257 24 C 8.393118 6.839712 6.597915 6.599038 6.872921 25 C 7.414632 5.641220 5.342704 5.237066 5.562490 26 C 3.319228 2.518462 1.525002 2.538022 2.997937 27 C 3.752194 3.588007 2.534612 3.622775 3.664313 28 C 4.416356 4.729798 3.809706 4.770111 4.655286 29 C 4.715292 5.090103 4.354547 5.125932 5.093431 30 C 4.372143 4.400193 3.851721 4.424444 4.634141 31 C 3.676200 3.114035 2.564715 3.127942 3.614935 32 H 3.132214 4.460769 5.220242 6.637673 7.643385 33 H 1.081055 2.858710 3.601446 4.874309 5.925399 34 H 4.414089 2.665864 1.923668 2.470437 3.065838 35 H 4.906126 2.736191 2.168901 1.093366 2.154239 36 H 8.131663 5.747471 5.877012 4.951740 5.671670 37 H 8.625640 6.564894 6.820658 6.312883 7.046782 38 H 10.104032 8.352740 8.556454 8.275308 8.863567 39 H 8.646030 7.296891 6.939056 7.074735 7.214797 40 H 6.869262 5.155190 4.627085 4.613649 4.791223 41 H 4.047196 3.828714 2.726225 3.862670 3.817601 42 H 5.547982 6.138404 5.438438 6.176504 6.056737 43 H 5.013509 5.081058 4.701134 5.099705 5.346526 44 H 2.717192 1.091096 2.189652 2.811289 4.223431 45 H 3.299522 1.091279 2.177372 2.732896 4.178995 46 H 6.091306 4.227324 2.788578 2.170434 1.092466 47 H 6.849722 4.710567 3.515004 2.171270 1.092979 48 H 5.882945 4.241242 2.831566 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610916 5.699265 0.000000 20 C 3.597314 2.535708 1.469438 4.229914 0.000000 21 C 4.722659 3.028536 2.502845 3.717700 1.403231 22 C 5.979260 4.406294 3.774379 2.452350 2.424896 23 C 6.327704 5.206811 4.270269 1.429004 2.800910 24 C 5.545474 4.944577 3.764669 2.452421 2.425324 25 C 4.161931 3.764112 2.486911 3.718374 1.402648 26 C 3.865292 6.247907 5.756145 10.290472 6.763032 27 C 4.872042 7.236138 6.550309 10.519612 7.365544 28 C 6.126830 8.529490 7.903322 11.853702 8.745300 29 C 6.579275 8.992562 8.553401 12.907276 9.546597 30 C 5.875443 8.224438 7.967940 12.730931 9.097447 31 C 4.534335 6.862806 6.616149 11.491726 7.770021 32 H 6.777436 7.956298 7.073821 8.928162 7.173447 33 H 5.731554 7.623379 7.225588 11.307049 8.092841 34 H 2.423436 4.173217 3.158107 7.099995 3.772102 35 H 2.119435 4.264651 4.333174 9.802843 5.702965 36 H 3.491722 1.080603 2.216026 6.607626 2.940735 37 H 4.829006 2.741448 2.729871 4.583055 2.163397 38 H 6.866410 5.069159 4.648098 2.675473 3.408061 39 H 6.187464 5.883541 4.634031 2.675957 3.408616 40 H 3.784476 4.035267 2.687832 4.592447 2.152612 41 H 4.888047 7.130818 6.269247 9.752857 6.897616 42 H 7.643362 10.059193 9.629651 13.924259 10.616626 43 H 6.521811 8.787460 8.671934 13.627277 9.876284 44 H 3.379917 5.139712 5.008925 9.885374 6.130791 45 H 2.556606 3.927204 3.540223 8.132845 4.485806 46 H 2.766990 4.796163 4.187600 8.573778 5.083949 47 H 2.690427 4.482111 4.395359 9.435839 5.582042 48 H 3.436362 5.706857 5.403197 10.241515 6.526179 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790341 2.411564 1.386181 0.000000 26 C 8.036405 9.077364 9.031164 7.922462 6.712306 27 C 8.698153 9.605353 9.359126 8.136833 7.052826 28 C 10.081403 10.988574 10.717540 9.473063 8.413686 29 C 10.846750 11.853600 11.708626 10.518454 9.377643 30 C 10.332319 11.439325 11.457363 10.361744 9.131699 31 C 8.978965 10.109973 10.189822 9.146883 7.885002 32 H 7.949162 8.401126 8.133696 7.370296 6.859758 33 H 9.105723 10.072894 10.137757 9.239399 8.180814 34 H 5.103180 5.998806 5.846320 4.729884 3.535706 35 H 6.804416 8.074362 8.403194 7.546279 6.171291 36 H 2.932194 4.252801 5.275706 5.288988 4.291951 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159755 3.411009 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247632 9.040202 8.662880 7.388821 6.406140 42 H 11.923817 12.919563 12.745513 11.534634 10.415818 43 H 11.065116 12.224319 12.325104 11.275036 10.012274 44 H 7.095263 8.254004 8.567338 7.791163 6.554794 45 H 5.426132 6.526778 6.825730 6.107344 4.917506 46 H 6.440710 7.428294 7.307523 6.150602 4.920030 47 H 6.779502 7.936286 8.091785 7.127078 5.814723 48 H 7.831961 8.934995 8.935005 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627684 5.616312 6.436171 7.197865 7.207465 33 H 3.174488 3.708118 4.121999 4.109867 3.623785 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002116 5.059884 4.106798 36 H 7.302180 8.312448 9.600737 10.033383 9.220693 37 H 8.340701 9.143870 10.514493 11.166417 10.527495 38 H 10.055681 10.629337 12.014925 12.850686 12.390301 39 H 8.144626 8.173968 9.455480 10.593048 10.578339 40 H 5.893429 6.117294 7.455149 8.467786 8.313768 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745723 3.997024 4.937800 4.995696 4.060039 45 H 3.463040 4.490921 5.717378 6.142556 5.438063 46 H 3.324189 3.653425 4.731949 5.436463 5.219788 47 H 4.007329 4.726415 5.637026 5.956953 5.402403 48 H 2.666403 3.192200 3.926338 4.232140 3.842909 31 32 33 34 35 31 C 0.000000 32 H 6.471656 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040872 4.990974 0.000000 35 H 2.835395 7.123702 4.775454 3.474626 0.000000 36 H 7.860969 8.761014 8.544500 5.215981 5.207847 37 H 9.150414 8.404497 9.278418 5.631517 6.818152 38 H 11.044715 9.156183 10.910958 7.022284 8.942659 39 H 9.441140 7.424282 9.518260 5.019158 8.084078 40 H 7.126811 6.495426 7.597787 2.752155 5.630501 41 H 3.369654 5.280606 4.270448 3.172604 4.523829 42 H 3.390749 7.979062 4.876948 6.933497 6.066670 43 H 2.136507 7.995561 4.120276 6.556897 4.579147 44 H 2.813149 5.156260 2.673817 3.644905 2.556491 45 H 4.109437 4.603041 3.785240 2.558525 3.022958 46 H 4.246897 7.426856 6.270569 2.645866 3.063030 47 H 4.426083 8.601693 6.839904 3.874081 2.512166 48 H 3.062232 7.887432 5.749516 3.741710 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312225 0.000000 38 H 4.712210 2.456504 0.000000 39 H 6.302921 4.960189 4.306942 0.000000 40 H 4.764159 4.301301 4.959133 2.472259 0.000000 41 H 8.207849 8.804067 10.085911 7.324350 5.425848 42 H 11.096133 12.249466 13.922031 11.567614 9.485618 43 H 9.734718 11.177336 13.144208 11.543642 9.235743 44 H 6.030611 7.107200 9.061274 8.306301 6.113524 45 H 4.832580 5.528700 7.345049 6.678573 4.606721 46 H 5.807083 6.876329 8.453217 6.377293 4.041479 47 H 5.372221 6.965037 8.865003 7.545745 5.158398 48 H 6.703004 8.111941 9.924033 8.087201 5.702645 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953841 2.522271 0.000000 44 H 4.482286 5.996117 4.538619 0.000000 45 H 4.566524 7.201921 6.089778 1.771802 0.000000 46 H 3.494518 6.390574 6.054331 4.766693 4.410515 47 H 4.896105 6.869989 5.981362 4.904990 4.824705 48 H 3.557332 5.128211 4.538729 4.413890 4.739013 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1666833096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000023 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 997. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000010 0.000000685 0.000000421 2 9 0.000000384 0.000001075 0.000000632 3 9 -0.000000387 0.000000315 -0.000000164 4 8 -0.000000073 -0.000000064 -0.000000234 5 7 0.000000747 -0.000000247 0.000000516 6 7 0.000000579 -0.000000422 0.000000089 7 7 0.000001349 -0.000000431 0.000000329 8 7 -0.000000195 0.000000094 -0.000000149 9 7 -0.000000439 -0.000002051 -0.000001176 10 6 0.000000880 -0.000000877 0.000000252 11 6 0.000000653 -0.000000336 0.000000577 12 6 0.000000688 0.000000229 0.000000296 13 6 -0.000000014 0.000000471 0.000000167 14 6 -0.000000196 0.000000513 0.000000140 15 6 -0.000000686 0.000000877 -0.000000003 16 6 -0.000000119 0.000000427 0.000000242 17 6 -0.000000058 0.000000352 0.000000022 18 6 -0.000000083 -0.000000074 -0.000000113 19 6 -0.000000341 -0.000001701 -0.000000953 20 6 -0.000000174 -0.000000461 -0.000000429 21 6 -0.000000053 -0.000000664 -0.000000323 22 6 -0.000000087 -0.000001070 -0.000000511 23 6 -0.000000293 -0.000001319 -0.000000738 24 6 -0.000000466 -0.000001112 -0.000000760 25 6 -0.000000423 -0.000000681 -0.000000557 26 6 0.000000007 0.000000493 0.000000189 27 6 -0.000000223 0.000000317 0.000000065 28 6 -0.000000367 0.000000579 0.000000093 29 6 -0.000000061 0.000000886 0.000000299 30 6 0.000000054 0.000001082 0.000000622 31 6 0.000000037 0.000000952 0.000000452 32 1 0.000001057 -0.000001126 0.000000111 33 1 0.000000907 0.000000263 0.000000577 34 1 -0.000000204 -0.000000184 -0.000000018 35 1 -0.000000016 0.000000975 0.000000398 36 1 -0.000000018 0.000000275 0.000000140 37 1 0.000000119 -0.000000501 -0.000000105 38 1 0.000000009 -0.000001197 -0.000000505 39 1 -0.000000609 -0.000001310 -0.000000947 40 1 -0.000000490 -0.000000609 -0.000000543 41 1 -0.000000354 0.000000049 -0.000000162 42 1 -0.000000158 0.000001044 0.000000362 43 1 0.000000199 0.000001395 0.000000717 44 1 0.000000655 0.000000458 0.000000631 45 1 0.000000534 0.000000073 0.000000291 46 1 -0.000000783 0.000000547 -0.000000229 47 1 -0.000000787 0.000001023 -0.000000028 48 1 -0.000000690 0.000000982 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000052 Search for a local minimum. Step number 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= -1.91D-11 DEPred=-2.27D-11 R= 8.41D-01 Trust test= 8.41D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00196 0.00270 0.00310 0.00412 0.00521 Eigenvalues --- 0.00804 0.00945 0.01205 0.01445 0.01627 Eigenvalues --- 0.01798 0.01922 0.02046 0.02068 0.02075 Eigenvalues --- 0.02129 0.02142 0.02166 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03097 0.04626 0.04644 Eigenvalues --- 0.04894 0.05112 0.05461 0.05534 0.05581 Eigenvalues --- 0.05755 0.06057 0.06630 0.06707 0.07163 Eigenvalues --- 0.07408 0.08505 0.08558 0.09888 0.12612 Eigenvalues --- 0.14970 0.15551 0.15821 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16193 0.16891 0.18519 Eigenvalues --- 0.18978 0.19253 0.20780 0.22013 0.22099 Eigenvalues --- 0.22415 0.22972 0.23062 0.23374 0.23863 Eigenvalues --- 0.23977 0.24550 0.24792 0.24844 0.24979 Eigenvalues --- 0.25067 0.25137 0.25819 0.26179 0.26630 Eigenvalues --- 0.27468 0.29406 0.29465 0.29495 0.31127 Eigenvalues --- 0.32527 0.33504 0.34432 0.34479 0.34519 Eigenvalues --- 0.34590 0.34696 0.34803 0.35319 0.35360 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35621 Eigenvalues --- 0.35693 0.35966 0.36056 0.36364 0.37087 Eigenvalues --- 0.39692 0.40386 0.41047 0.41863 0.42336 Eigenvalues --- 0.42869 0.44341 0.45357 0.45629 0.46536 Eigenvalues --- 0.46731 0.46824 0.47482 0.47519 0.47851 Eigenvalues --- 0.48019 0.48563 0.49036 0.50800 0.51346 Eigenvalues --- 0.52342 0.53702 0.54095 0.56082 0.59229 Eigenvalues --- 0.63664 0.67398 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.71968346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96417228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85600 -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 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.306431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993401 10.817136 2.790042 3 9 0 2.391253 9.345361 -0.041545 4 8 0 1.083784 8.428270 4.480475 5 7 0 1.110920 11.214482 5.090748 6 7 0 2.125429 10.941167 5.939232 7 7 0 2.681439 12.650953 4.565655 8 7 0 -0.489314 7.380106 6.492298 9 7 0 3.766271 4.199838 11.972366 10 6 0 3.039734 11.827364 5.584473 11 6 0 1.459939 12.231505 4.281592 12 6 0 -0.109709 10.439035 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352520 8.344486 4.379649 15 6 0 -1.369705 7.119356 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864021 7.030415 7.772157 19 6 0 2.981167 4.681889 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110568 6.362936 10.063666 22 6 0 0.820035 5.787093 10.912865 23 6 0 2.016341 5.273745 10.389947 24 6 0 2.265929 5.345728 9.012310 25 6 0 1.325508 5.920978 8.171958 26 6 0 0.071779 9.645977 2.730696 27 6 0 1.188309 9.284860 1.974576 28 6 0 1.302954 9.709537 0.659562 29 6 0 0.339075 10.493223 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891988 10.436122 2.099959 32 1 0 3.997225 11.884334 6.085039 33 1 0 0.802088 12.631979 3.522954 34 1 0 0.898578 7.980671 5.330048 35 1 0 -2.210885 8.979394 4.143957 36 1 0 -2.733840 7.070010 8.960848 37 1 0 -1.020663 6.776330 10.485661 38 1 0 0.630854 5.739825 11.979833 39 1 0 3.190894 4.948714 8.607877 40 1 0 1.514015 5.969837 7.105399 41 1 0 1.960967 8.672115 2.421672 42 1 0 0.462183 10.806225 -0.986531 43 1 0 -1.566011 11.471826 0.357067 44 1 0 -0.941688 11.087885 4.836111 45 1 0 -0.251800 10.115167 6.146513 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265061 6.519397 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884319 5.610107 2.852393 0.000000 6 N 5.938577 5.186283 6.195721 3.086689 1.350502 7 N 7.633001 5.326332 5.677802 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011316 10.179037 10 C 7.218843 5.844814 6.183280 4.074113 2.083198 11 C 6.596149 4.018795 5.280785 3.826963 1.345691 12 C 4.088698 3.015402 5.833692 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932703 4.268571 17 C 1.714640 6.346358 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775519 4.072237 5.347594 19 C 8.188873 11.582982 12.242190 7.976690 9.179310 20 C 3.982868 7.642692 9.472002 4.748935 6.060292 21 C 4.699278 8.734446 10.829094 6.071582 7.054038 22 C 6.073834 9.959769 11.624504 6.958521 7.964811 23 C 6.764682 10.225740 11.204225 6.763324 8.012094 24 C 6.297186 9.316373 9.898741 5.606876 7.152270 25 C 4.981853 7.997032 8.962357 4.469003 6.128710 26 C 5.267952 2.374889 3.627073 2.359807 3.018255 27 C 6.424965 3.624380 2.348506 2.650321 3.666055 28 C 7.595394 4.078195 1.344831 4.035971 4.683711 29 C 7.844042 3.617364 2.352949 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715115 31 C 5.611389 1.354436 4.068842 3.688089 3.682703 32 H 8.006535 6.919791 6.823531 4.796577 3.125392 33 H 6.777109 3.412561 5.102250 4.320575 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040932 6.851022 37 H 4.423466 8.746250 11.360598 6.574182 7.303830 38 H 6.770122 10.822110 12.673297 7.979552 8.812595 39 H 7.122450 9.755126 9.735628 5.795056 7.480397 40 H 4.926397 7.377030 7.952517 3.622046 5.632726 41 H 6.561016 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994099 6.125427 43 H 7.374140 2.555514 4.510065 5.769501 5.444256 44 H 4.150813 2.316420 6.159254 3.361929 2.072212 45 H 3.497260 3.846015 6.772769 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630654 5.189883 47 H 3.463547 4.388917 6.572895 3.945770 5.962625 48 H 4.611343 3.467549 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194378 11.289711 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975580 0.000000 11 C 2.203547 1.322380 5.676520 11.356709 2.087242 12 C 2.434906 3.603320 3.376461 10.049187 3.473855 13 C 3.298020 4.422617 2.970499 10.011733 4.295824 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364942 6.792592 16 C 4.717726 6.437403 1.305059 8.894107 5.991220 17 C 6.038446 8.044366 2.306736 7.760535 7.354145 18 C 5.252657 7.378509 1.378669 6.862473 6.560182 19 C 8.261060 10.413447 6.486665 1.163211 9.126781 20 C 5.643292 7.882906 2.462904 5.393126 6.869452 21 C 6.555214 8.806963 3.732660 4.832392 7.736120 22 C 7.280491 9.532286 4.877858 3.510303 8.354861 23 C 7.206971 9.422735 5.089866 2.592215 8.190839 24 C 6.385333 8.562225 4.252119 3.510844 7.372954 25 C 5.552228 7.754775 2.871217 4.833503 6.672260 26 C 4.023643 4.382611 4.427036 11.345403 4.659533 27 C 4.397732 4.502634 5.181923 11.509090 4.787845 28 C 5.483457 5.080326 6.531408 12.822022 5.635277 29 C 6.176066 5.530510 7.208081 13.915275 6.306247 30 C 5.916409 5.428756 6.690540 13.790251 6.208804 31 C 4.909164 4.873860 5.366007 12.571994 5.434687 32 H 2.101058 2.151169 6.370476 9.683256 1.081943 33 H 3.232411 2.149312 6.169838 12.299592 3.147114 34 H 3.262024 5.057116 1.907288 8.163256 4.409799 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908582 8.932519 3.350790 7.717421 8.207709 37 H 6.921978 9.124869 4.073552 5.635897 8.125357 38 H 8.110276 10.341114 5.835952 3.493201 9.152129 39 H 6.645779 8.713415 4.891960 3.494518 7.515295 40 H 5.142751 7.242271 2.525486 5.647382 6.241127 41 H 4.189137 4.576777 4.923734 10.699352 4.595938 42 H 7.123959 6.257387 8.281095 14.916245 7.131942 43 H 6.713337 6.094537 7.452685 14.704769 6.976035 44 H 3.262761 3.955171 4.085979 10.978899 4.118082 45 H 2.525164 4.187268 2.767045 9.223696 3.752559 46 H 5.647807 6.985256 2.990133 9.638226 6.683540 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086724 6.954827 4.179228 11.326936 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522581 1.504341 2.481250 17 C 7.214531 4.789568 4.817725 3.915581 4.672539 18 C 6.681031 4.387798 4.270129 3.670766 4.346688 19 C 10.394233 8.972029 8.928025 8.919940 9.263371 20 C 7.400213 5.369015 5.282798 4.933538 5.478286 21 C 8.386834 6.411900 6.528333 6.146302 6.769059 22 C 9.268964 7.492015 7.594919 7.344601 7.885188 23 C 9.275344 7.683393 7.629002 7.543365 7.934267 24 C 8.393047 6.839680 6.597896 6.599036 6.872937 25 C 7.414565 5.641186 5.342683 5.237063 5.562506 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622775 3.664310 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676205 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220243 6.637669 7.643384 33 H 1.081055 2.858711 3.601432 4.874306 5.925386 34 H 4.414066 2.665861 1.923668 2.470437 3.065844 35 H 4.906131 2.736189 2.168900 1.093366 2.154240 36 H 8.131682 5.747487 5.877017 4.951739 5.671662 37 H 8.625706 6.564950 6.820690 6.312894 7.046774 38 H 10.104069 8.352775 8.556474 8.275315 8.863564 39 H 8.645924 7.296839 6.939024 7.074729 7.214819 40 H 6.869155 5.155129 4.627045 4.613642 4.791249 41 H 4.047170 3.828714 2.726224 3.862669 3.817599 42 H 5.547978 6.138403 5.438438 6.176504 6.056734 43 H 5.013520 5.081058 4.701134 5.099706 5.346523 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091289 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452350 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452422 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770022 32 H 6.777424 7.956288 7.073798 8.928093 7.173410 33 H 5.731558 7.623402 7.225592 11.307018 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675958 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269244 9.752851 6.897612 42 H 7.643362 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876285 44 H 3.379929 5.139736 5.008939 9.885370 6.130799 45 H 2.556607 3.927219 3.540230 8.132841 4.485809 46 H 2.766990 4.796158 4.187603 8.573793 5.083956 47 H 2.690426 4.482099 4.395358 9.435852 5.582045 48 H 3.436361 5.706851 5.403198 10.241526 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036421 9.077376 9.031161 7.922444 6.712286 27 C 8.698167 9.605363 9.359122 8.136813 7.052806 28 C 10.081416 10.988585 10.717536 9.473043 8.413666 29 C 10.846764 11.853611 11.708623 10.518436 9.377625 30 C 10.332334 11.439337 11.457361 10.361727 9.131682 31 C 8.978981 10.109985 10.189820 9.146866 7.884985 32 H 7.949168 8.401118 8.133636 7.370188 6.859659 33 H 9.105755 10.072913 10.137733 9.239336 8.180755 34 H 5.103193 5.998816 5.846317 4.729865 3.535683 35 H 6.804421 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288998 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247644 9.040211 8.662875 7.388799 6.406118 42 H 11.923830 12.919573 12.745510 11.534616 10.415800 43 H 11.065132 12.224331 12.325102 11.275020 10.012258 44 H 7.095297 8.254030 8.567337 7.791137 6.554768 45 H 5.426166 6.526804 6.825728 6.107315 4.917474 46 H 6.440709 7.428297 7.307536 6.150624 4.920052 47 H 6.779491 7.936280 8.091795 7.127103 5.814748 48 H 7.831961 8.934997 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627699 5.616332 6.436198 7.197894 7.207491 33 H 3.174466 3.708079 4.121959 4.109840 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033385 9.220698 37 H 8.340731 9.143897 10.514520 11.166445 10.527525 38 H 10.055701 10.629356 12.014944 12.850706 12.390321 39 H 8.144595 8.173934 9.455447 10.593017 10.578309 40 H 5.893392 6.117255 7.455113 8.467753 8.313737 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007327 4.726412 5.637023 5.956951 5.402401 48 H 2.666401 3.192199 3.926336 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471675 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040854 4.990949 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860975 8.761006 8.544529 5.215982 5.207847 37 H 9.150445 8.404545 9.278489 5.631542 6.818162 38 H 11.044735 9.156203 10.911000 7.022301 8.942665 39 H 9.441111 7.424131 9.518162 5.019128 8.084070 40 H 7.126779 6.495286 7.597690 2.752106 5.630493 41 H 3.369654 5.280621 4.270403 3.172604 4.523829 42 H 3.390749 7.979095 4.876922 6.933497 6.066673 43 H 2.136507 7.995588 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673829 3.644905 2.556496 45 H 4.109435 4.603036 3.785246 2.558526 3.022950 46 H 4.246892 7.426851 6.270546 2.645873 3.063030 47 H 4.426082 8.601689 6.839897 3.874085 2.512167 48 H 3.062228 7.887438 5.749500 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312203 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804092 10.085929 7.324314 5.425805 42 H 11.096136 12.249494 13.922050 11.567583 9.485586 43 H 9.734724 11.177366 13.144229 11.543613 9.235715 44 H 6.030637 7.107262 9.061314 8.306256 6.113474 45 H 4.832596 5.528760 7.345088 6.678525 4.606661 46 H 5.807076 6.876322 8.453216 6.377322 4.041514 47 H 5.372208 6.965013 8.864989 7.545781 5.158442 48 H 6.702996 8.111937 9.924033 8.087222 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201920 6.089775 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766696 4.410516 47 H 4.896102 6.869987 5.981361 4.904996 4.824703 48 H 3.557333 5.128208 4.538724 4.413891 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671865518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000020 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2081 1048. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000047 0.000000729 0.000000283 2 9 0.000000298 0.000001101 0.000000672 3 9 -0.000000462 0.000000351 -0.000000125 4 8 -0.000000166 -0.000000042 -0.000000188 5 7 0.000000720 0.000000060 0.000000243 6 7 0.000000909 -0.000000717 0.000000247 7 7 0.000000811 -0.000000464 0.000000258 8 7 -0.000000308 0.000000070 -0.000000064 9 7 -0.000000426 -0.000002056 -0.000001161 10 6 0.000000894 -0.000000898 0.000000339 11 6 0.000000999 -0.000000094 0.000000468 12 6 0.000000457 0.000000063 0.000000386 13 6 0.000000122 0.000000407 0.000000134 14 6 -0.000000203 0.000000621 0.000000202 15 6 -0.000000609 0.000000799 -0.000000017 16 6 -0.000000045 0.000000477 0.000000054 17 6 0.000000020 0.000000299 0.000000091 18 6 -0.000000113 -0.000000105 -0.000000011 19 6 -0.000000334 -0.000001740 -0.000000947 20 6 -0.000000209 -0.000000470 -0.000000282 21 6 -0.000000016 -0.000000629 -0.000000374 22 6 -0.000000037 -0.000001056 -0.000000547 23 6 -0.000000384 -0.000001260 -0.000000750 24 6 -0.000000492 -0.000001137 -0.000000801 25 6 -0.000000387 -0.000000767 -0.000000512 26 6 -0.000000009 0.000000529 0.000000242 27 6 -0.000000208 0.000000348 0.000000000 28 6 -0.000000259 0.000000497 0.000000133 29 6 -0.000000116 0.000000921 0.000000308 30 6 0.000000088 0.000001100 0.000000494 31 6 0.000000125 0.000000914 0.000000499 32 1 0.000001045 -0.000001122 0.000000107 33 1 0.000000963 0.000000159 0.000000686 34 1 -0.000000181 -0.000000157 -0.000000091 35 1 -0.000000048 0.000000951 0.000000387 36 1 0.000000051 0.000000265 0.000000161 37 1 0.000000125 -0.000000432 -0.000000124 38 1 0.000000036 -0.000001170 -0.000000506 39 1 -0.000000625 -0.000001346 -0.000000939 40 1 -0.000000531 -0.000000613 -0.000000592 41 1 -0.000000339 0.000000059 -0.000000188 42 1 -0.000000155 0.000001037 0.000000370 43 1 0.000000191 0.000001391 0.000000732 44 1 0.000000644 0.000000474 0.000000548 45 1 0.000000524 0.000000069 0.000000387 46 1 -0.000000816 0.000000548 -0.000000244 47 1 -0.000000806 0.000001035 -0.000000009 48 1 -0.000000691 0.000001001 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000036 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= -2.27D-12 DEPred=-2.31D-11 R= 9.86D-02 Trust test= 9.86D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.12805276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-8.028893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979452 6.699205 2 9 0 -1.993400 10.817129 2.790042 3 9 0 2.391263 9.345371 -0.041541 4 8 0 1.083788 8.428270 4.480477 5 7 0 1.110913 11.214488 5.090746 6 7 0 2.125433 10.941173 5.939217 7 7 0 2.681413 12.650981 4.565654 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766261 4.199817 11.972365 10 6 0 3.039726 11.827384 5.584460 11 6 0 1.459915 12.231524 4.281598 12 6 0 -0.109710 10.439032 5.114135 13 6 0 -0.053201 9.196320 4.182530 14 6 0 -1.352515 8.344481 4.379648 15 6 0 -1.369694 7.119350 3.455901 16 6 0 -1.475287 7.895656 5.810216 17 6 0 -2.183641 7.277665 8.054279 18 6 0 -0.864019 7.030416 7.772158 19 6 0 2.981159 4.681873 11.262226 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110554 6.362963 10.063670 22 6 0 0.820047 5.787116 10.912869 23 6 0 2.016336 5.273734 10.389947 24 6 0 2.265911 5.345687 9.012306 25 6 0 1.325492 5.920942 8.171954 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188316 9.284864 1.974578 28 6 0 1.302961 9.709542 0.659565 29 6 0 0.339080 10.493225 0.044145 30 6 0 -0.779462 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997221 11.884358 6.085018 33 1 0 0.802053 12.632000 3.522971 34 1 0 0.898582 7.980669 5.330049 35 1 0 -2.210881 8.979387 4.143953 36 1 0 -2.733835 7.070021 8.960852 37 1 0 -1.020635 6.776385 10.485668 38 1 0 0.630877 5.739871 11.979841 39 1 0 3.190863 4.948647 8.607870 40 1 0 1.513988 5.969780 7.105392 41 1 0 1.960975 8.672121 2.421676 42 1 0 0.462189 10.806228 -0.986529 43 1 0 -1.566009 11.471821 0.357067 44 1 0 -0.941694 11.087877 4.836114 45 1 0 -0.251796 10.115163 6.146515 46 1 0 -0.489967 6.497023 3.635543 47 1 0 -2.265050 6.519390 3.637531 48 1 0 -1.371429 7.427332 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446975 3.884313 5.610104 2.852398 0.000000 6 N 5.938577 5.186277 6.195702 3.086686 1.350502 7 N 7.632991 5.326320 5.677807 4.515633 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384928 9 N 9.349230 12.699511 13.141586 9.011319 10.179056 10 C 7.218841 5.844804 6.183266 4.074119 2.083198 11 C 6.596136 4.018785 5.280797 3.826978 1.345691 12 C 4.088688 3.015402 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715550 3.808668 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346353 9.526146 4.977153 5.927494 18 C 2.543228 6.358945 8.775521 4.072237 5.347597 19 C 8.188872 11.582984 12.242195 7.976693 9.179328 20 C 3.982868 7.642690 9.472004 4.748936 6.060300 21 C 4.699279 8.734436 10.829088 6.071573 7.054024 22 C 6.073835 9.959761 11.624500 6.958515 7.964803 23 C 6.764681 10.225741 11.204229 6.763327 8.012109 24 C 6.297185 9.316382 9.898754 5.606889 7.152306 25 C 4.981851 7.997041 8.962370 4.469017 6.128745 26 C 5.267949 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624380 2.348506 2.650322 3.666052 28 C 7.595393 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931755 2.343705 3.610220 4.799928 4.715109 31 C 5.611385 1.354436 4.068841 3.688089 3.682697 32 H 8.006537 6.919782 6.823510 4.796580 3.125392 33 H 6.777089 3.412550 5.102280 4.320595 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257269 10.605985 6.040931 6.851016 37 H 4.423468 8.746230 11.360584 6.574165 7.303796 38 H 6.770123 10.822097 12.673287 7.979541 8.812576 39 H 7.122448 9.755142 9.735649 5.795077 7.480450 40 H 4.926393 7.377047 7.952539 3.622075 5.632782 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877502 4.504722 2.597775 5.994099 6.125422 43 H 7.374135 2.555514 4.510065 5.769501 5.444249 44 H 4.150795 2.316420 6.159257 3.361929 2.072212 45 H 3.497253 3.846018 6.772767 2.721227 2.044539 46 H 4.208534 4.651720 5.471336 2.630652 5.189885 47 H 3.463556 4.388917 6.572897 3.945769 5.962626 48 H 4.611348 3.467551 4.882062 3.365590 5.263494 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452418 6.445745 0.000000 9 N 9.194404 11.289749 7.632513 0.000000 10 C 1.321800 1.358184 5.749487 9.975619 0.000000 11 C 2.203547 1.322380 5.676529 11.356736 2.087242 12 C 2.434907 3.603320 3.376462 10.049193 3.473856 13 C 3.298016 4.422621 2.970500 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051341 5.733582 15 C 5.743614 6.945643 3.172186 10.364935 6.792593 16 C 4.717732 6.437406 1.305059 8.894107 5.991226 17 C 6.038451 8.044362 2.306736 7.760533 7.354149 18 C 5.252667 7.378516 1.378669 6.862472 6.560194 19 C 8.261085 10.413482 6.486665 1.163211 9.126817 20 C 5.643307 7.882922 2.462904 5.393125 6.869472 21 C 6.555208 8.806953 3.732657 4.832392 7.736115 22 C 7.280491 9.532285 4.877855 3.510303 8.354864 23 C 7.206994 9.422764 5.089865 2.592216 8.190871 24 C 6.385379 8.562281 4.252121 3.510843 7.373012 25 C 5.552273 7.754826 2.871220 4.833503 6.672314 26 C 4.023631 4.382611 4.427037 11.345407 4.659526 27 C 4.397716 4.502639 5.181925 11.509094 4.787836 28 C 5.483439 5.080327 6.531409 12.822027 5.635264 29 C 6.176050 5.530504 7.208082 13.915279 6.306231 30 C 5.916396 5.428746 6.690540 13.790255 6.208790 31 C 4.909153 4.873852 5.366007 12.571997 5.434676 32 H 2.101058 2.151169 6.370493 9.683304 1.081943 33 H 3.232411 2.149312 6.169844 12.299615 3.147114 34 H 3.262028 5.057133 1.907290 8.163259 4.409811 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908587 8.932512 3.350790 7.717418 8.207711 37 H 6.921951 9.124834 4.073547 5.635898 8.125328 38 H 8.110263 10.341097 5.835950 3.493201 9.152118 39 H 6.645842 8.713495 4.891963 3.494518 7.515376 40 H 5.142818 7.242347 2.525490 5.647383 6.241205 41 H 4.189122 4.576789 4.923737 10.699357 4.595932 42 H 7.123942 6.257380 8.281096 14.916250 7.131925 43 H 6.713325 6.094524 7.452685 14.704772 6.976020 44 H 3.262763 3.955167 4.085976 10.978902 4.118081 45 H 2.525169 4.187267 2.767047 9.223700 3.752562 46 H 5.647805 6.985267 2.990129 9.638217 6.683543 47 H 6.642760 7.932547 3.470412 10.546401 7.752804 48 H 6.086718 6.954830 4.179225 11.326929 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214523 4.789559 4.817722 3.915582 4.672543 18 C 6.681033 4.387794 4.270128 3.670766 4.346687 19 C 10.394257 8.972034 8.928027 8.919939 9.263365 20 C 7.400222 5.369014 5.282798 4.933537 5.478283 21 C 8.386819 6.411883 6.528324 6.146299 6.769060 22 C 9.268958 7.492002 7.594912 7.344598 7.885188 23 C 9.275364 7.683396 7.629004 7.543364 7.934261 24 C 8.393091 6.839699 6.597908 6.599037 6.872928 25 C 7.414606 5.641206 5.342696 5.237065 5.562496 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372144 4.400193 3.851721 4.424444 4.634139 31 C 3.676201 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858710 3.601441 4.874308 5.925394 34 H 4.414080 2.665862 1.923668 2.470437 3.065841 35 H 4.906127 2.736190 2.168901 1.093366 2.154239 36 H 8.131671 5.747478 5.877015 4.951739 5.671666 37 H 8.625668 6.564917 6.820671 6.312887 7.046779 38 H 10.104049 8.352754 8.556463 8.275311 8.863566 39 H 8.645988 7.296870 6.939043 7.074733 7.214806 40 H 6.869219 5.155164 4.627069 4.613646 4.791234 41 H 4.047186 3.828714 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056736 43 H 5.013513 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178995 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502844 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452350 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764669 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756146 10.290470 6.763032 27 C 4.872042 7.236138 6.550309 10.519611 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992563 8.553402 12.907275 9.546597 30 C 5.875443 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777433 7.956296 7.073814 8.928138 7.173435 33 H 5.731555 7.623387 7.225589 11.307038 8.092838 34 H 2.423436 4.173217 3.158107 7.099994 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163398 38 H 6.866411 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883543 4.634031 2.675957 3.408616 40 H 3.784474 4.035271 2.687833 4.592447 2.152612 41 H 4.888046 7.130818 6.269246 9.752856 6.897615 42 H 7.643362 10.059194 9.629651 13.924257 10.616625 43 H 6.521811 8.787462 8.671935 13.627276 9.876284 44 H 3.379921 5.139721 5.008930 9.885372 6.130794 45 H 2.556606 3.927210 3.540226 8.132843 4.485807 46 H 2.766990 4.796161 4.187602 8.573784 5.083952 47 H 2.690427 4.482106 4.395358 9.435844 5.582043 48 H 3.436362 5.706854 5.403198 10.241519 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077370 9.031163 7.922455 6.712298 27 C 8.698159 9.605358 9.359125 8.136825 7.052818 28 C 10.081409 10.988579 10.717539 9.473055 8.413678 29 C 10.846756 11.853605 11.708625 10.518447 9.377636 30 C 10.332326 11.439330 11.457362 10.361737 9.131692 31 C 8.978971 10.109978 10.189821 9.146876 7.884995 32 H 7.949169 8.401127 8.133675 7.370255 6.859720 33 H 9.105736 10.072903 10.137748 9.239374 8.180791 34 H 5.103185 5.998810 5.846319 4.729877 3.535697 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932191 4.252799 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394870 2.142708 1.084191 41 H 8.247638 9.040207 8.662878 7.388813 6.406132 42 H 11.923823 12.919567 12.745512 11.534627 10.415811 43 H 11.065122 12.224324 12.325104 11.275030 10.012267 44 H 7.095276 8.254014 8.567337 7.791152 6.554782 45 H 5.426146 6.526789 6.825729 6.107332 4.917492 46 H 6.440710 7.428296 7.307528 6.150611 4.920039 47 H 6.779497 7.936283 8.091789 7.127088 5.814733 48 H 7.831961 8.934996 8.935009 7.822207 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627688 5.616318 6.436179 7.197874 7.207473 33 H 3.174481 3.708105 4.121985 4.109858 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106798 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340713 9.143882 10.514504 11.166428 10.527507 38 H 10.055690 10.629345 12.014933 12.850695 12.390309 39 H 8.144614 8.173955 9.455467 10.593036 10.578327 40 H 5.893414 6.117278 7.455135 8.467773 8.313755 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997022 4.937798 4.995694 4.060038 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219785 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192200 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471662 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040865 4.990965 0.000000 35 H 2.835395 7.123701 4.775456 3.474625 0.000000 36 H 7.860972 8.761014 8.544511 5.215982 5.207847 37 H 9.150427 8.404521 9.278447 5.631527 6.818156 38 H 11.044723 9.156196 10.910976 7.022291 8.942661 39 H 9.441129 7.424223 9.518222 5.019146 8.084075 40 H 7.126798 6.495371 7.597748 2.752134 5.630498 41 H 3.369654 5.280610 4.270432 3.172605 4.523829 42 H 3.390749 7.979072 4.876940 6.933497 6.066671 43 H 2.136507 7.995570 4.120277 6.556898 4.579148 44 H 2.813148 5.156260 2.673820 3.644904 2.556493 45 H 4.109436 4.603040 3.785242 2.558525 3.022955 46 H 4.246895 7.426854 6.270561 2.645870 3.063030 47 H 4.426082 8.601692 6.839901 3.874083 2.512167 48 H 3.062230 7.887433 5.749510 3.741713 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712206 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804078 10.085919 7.324336 5.425831 42 H 11.096134 12.249478 13.922039 11.567602 9.485605 43 H 9.734720 11.177348 13.144217 11.543630 9.235732 44 H 6.030622 7.107225 9.061290 8.306282 6.113503 45 H 4.832587 5.528725 7.345065 6.678553 4.606696 46 H 5.807081 6.876326 8.453217 6.377305 4.041494 47 H 5.372215 6.965026 8.864997 7.545760 5.158416 48 H 6.703001 8.111939 9.924033 8.087210 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996114 4.538617 0.000000 45 H 4.566525 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896104 6.869989 5.981361 4.904992 4.824705 48 H 3.557333 5.128210 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668760020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2083 977. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000031 0.000000707 0.000000375 2 9 0.000000328 0.000001107 0.000000668 3 9 -0.000000440 0.000000331 -0.000000122 4 8 -0.000000124 -0.000000060 -0.000000112 5 7 0.000000681 -0.000000393 0.000000443 6 7 0.000000611 -0.000000418 0.000000136 7 7 0.000001310 -0.000000541 0.000000468 8 7 -0.000000150 0.000000073 -0.000000158 9 7 -0.000000425 -0.000002052 -0.000001161 10 6 0.000000961 -0.000000738 0.000000128 11 6 0.000000815 -0.000000145 0.000000578 12 6 0.000000574 0.000000247 0.000000348 13 6 -0.000000027 0.000000322 0.000000184 14 6 -0.000000173 0.000000654 0.000000170 15 6 -0.000000672 0.000000841 -0.000000012 16 6 -0.000000147 0.000000408 0.000000171 17 6 -0.000000104 0.000000281 0.000000111 18 6 -0.000000151 -0.000000006 -0.000000152 19 6 -0.000000385 -0.000001694 -0.000000989 20 6 -0.000000171 -0.000000486 -0.000000348 21 6 -0.000000064 -0.000000659 -0.000000260 22 6 -0.000000099 -0.000001064 -0.000000517 23 6 -0.000000249 -0.000001335 -0.000000730 24 6 -0.000000446 -0.000001136 -0.000000730 25 6 -0.000000392 -0.000000708 -0.000000593 26 6 -0.000000020 0.000000522 0.000000207 27 6 -0.000000218 0.000000329 0.000000032 28 6 -0.000000288 0.000000554 0.000000049 29 6 -0.000000099 0.000000894 0.000000336 30 6 0.000000077 0.000001088 0.000000563 31 6 0.000000100 0.000000915 0.000000445 32 1 0.000001001 -0.000001145 0.000000088 33 1 0.000000877 0.000000235 0.000000560 34 1 -0.000000170 -0.000000140 -0.000000160 35 1 -0.000000023 0.000000947 0.000000393 36 1 0.000000012 0.000000291 0.000000121 37 1 0.000000131 -0.000000476 -0.000000123 38 1 0.000000011 -0.000001180 -0.000000501 39 1 -0.000000613 -0.000001318 -0.000000959 40 1 -0.000000508 -0.000000600 -0.000000566 41 1 -0.000000334 0.000000042 -0.000000167 42 1 -0.000000156 0.000001042 0.000000367 43 1 0.000000203 0.000001391 0.000000728 44 1 0.000000649 0.000000466 0.000000610 45 1 0.000000539 0.000000049 0.000000310 46 1 -0.000000787 0.000000536 -0.000000230 47 1 -0.000000786 0.000001038 -0.000000016 48 1 -0.000000688 0.000000989 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000609 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 0.000000034 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= -1.59D-11 DEPred=-8.03D-12 R= 1.98D+00 Trust test= 1.98D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.09040017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 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0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.191334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699204 2 9 0 -1.993400 10.817136 2.790043 3 9 0 2.391254 9.345362 -0.041545 4 8 0 1.083783 8.428269 4.480475 5 7 0 1.110920 11.214481 5.090748 6 7 0 2.125430 10.941165 5.939231 7 7 0 2.681439 12.650952 4.565655 8 7 0 -0.489315 7.380106 6.492298 9 7 0 3.766272 4.199840 11.972366 10 6 0 3.039735 11.827363 5.584472 11 6 0 1.459939 12.231505 4.281593 12 6 0 -0.109709 10.439034 5.114133 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379649 15 6 0 -1.369706 7.119356 3.455900 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183646 7.277657 8.054277 18 6 0 -0.864022 7.030415 7.772157 19 6 0 2.981168 4.681891 11.262226 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110569 6.362935 10.063666 22 6 0 0.820035 5.787092 10.912864 23 6 0 2.016341 5.273746 10.389948 24 6 0 2.265930 5.345730 9.012310 25 6 0 1.325508 5.920979 8.171958 26 6 0 0.071779 9.645977 2.730696 27 6 0 1.188309 9.284860 1.974576 28 6 0 1.302954 9.709537 0.659562 29 6 0 0.339075 10.493224 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997226 11.884332 6.085037 33 1 0 0.802087 12.631980 3.522956 34 1 0 0.898578 7.980671 5.330048 35 1 0 -2.210885 8.979395 4.143957 36 1 0 -2.733841 7.070009 8.960848 37 1 0 -1.020664 6.776328 10.485661 38 1 0 0.630854 5.739824 11.979833 39 1 0 3.190895 4.948717 8.607878 40 1 0 1.514016 5.969839 7.105399 41 1 0 1.960967 8.672115 2.421672 42 1 0 0.462184 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941687 11.087885 4.836111 45 1 0 -0.251800 10.115167 6.146513 46 1 0 -0.489979 6.497027 3.635539 47 1 0 -2.265062 6.519398 3.637533 48 1 0 -1.371443 7.427340 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446984 3.884319 5.610107 2.852394 0.000000 6 N 5.938578 5.186284 6.195719 3.086689 1.350502 7 N 7.633002 5.326331 5.677801 4.515619 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141580 9.011315 10.179035 10 C 7.218844 5.844814 6.183278 4.074113 2.083198 11 C 6.596150 4.018795 5.280785 3.826964 1.345691 12 C 4.088699 3.015403 5.833691 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715543 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347594 19 C 8.188873 11.582981 12.242190 7.976689 9.179308 20 C 3.982868 7.642691 9.472002 4.748935 6.060292 21 C 4.699279 8.734446 10.829094 6.071582 7.054037 22 C 6.073834 9.959769 11.624504 6.958521 7.964810 23 C 6.764682 10.225740 11.204225 6.763324 8.012093 24 C 6.297186 9.316372 9.898740 5.606875 7.152268 25 C 4.981853 7.997032 8.962357 4.469002 6.128708 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931760 2.343705 3.610220 4.799928 4.715116 31 C 5.611390 1.354436 4.068842 3.688089 3.682703 32 H 8.006537 6.919791 6.823528 4.796577 3.125392 33 H 6.777109 3.412561 5.102252 4.320577 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746250 11.360598 6.574182 7.303830 38 H 6.770122 10.822110 12.673297 7.979553 8.812595 39 H 7.122450 9.755125 9.735627 5.795055 7.480394 40 H 4.926397 7.377029 7.952516 3.622044 5.632723 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994099 6.125427 43 H 7.374141 2.555514 4.510065 5.769501 5.444256 44 H 4.150814 2.316420 6.159254 3.361929 2.072212 45 H 3.497262 3.846015 6.772769 2.721230 2.044538 46 H 4.208528 4.651718 5.471330 2.630653 5.189883 47 H 3.463546 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445732 0.000000 9 N 9.194376 11.289709 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975578 0.000000 11 C 2.203547 1.322380 5.676520 11.356708 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298019 4.422617 2.970499 10.011732 4.295823 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743616 6.945637 3.172190 10.364942 6.792592 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038447 8.044367 2.306736 7.760535 7.354146 18 C 5.252657 7.378509 1.378669 6.862472 6.560183 19 C 8.261058 10.413446 6.486665 1.163211 9.126779 20 C 5.643291 7.882906 2.462904 5.393126 6.869452 21 C 6.555215 8.806963 3.732660 4.832392 7.736121 22 C 7.280491 9.532286 4.877858 3.510303 8.354861 23 C 7.206970 9.422734 5.089866 2.592215 8.190838 24 C 6.385331 8.562223 4.252119 3.510844 7.372952 25 C 5.552225 7.754773 2.871217 4.833503 6.672258 26 C 4.023642 4.382611 4.427036 11.345402 4.659533 27 C 4.397731 4.502633 5.181923 11.509089 4.787844 28 C 5.483455 5.080325 6.531408 12.822021 5.635275 29 C 6.176065 5.530509 7.208081 13.915274 6.306246 30 C 5.916408 5.428755 6.690540 13.790251 6.208803 31 C 4.909164 4.873859 5.366007 12.571994 5.434687 32 H 2.101058 2.151168 6.370476 9.683254 1.081943 33 H 3.232411 2.149312 6.169838 12.299590 3.147114 34 H 3.262024 5.057116 1.907288 8.163255 4.409799 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908584 8.932520 3.350790 7.717421 8.207710 37 H 6.921979 9.124870 4.073552 5.635897 8.125358 38 H 8.110276 10.341114 5.835952 3.493201 9.152130 39 H 6.645775 8.713412 4.891960 3.494518 7.515291 40 H 5.142748 7.242268 2.525486 5.647382 6.241124 41 H 4.189136 4.576777 4.923734 10.699352 4.595936 42 H 7.123958 6.257386 8.281095 14.916245 7.131940 43 H 6.713337 6.094537 7.452685 14.704768 6.976035 44 H 3.262761 3.955170 4.085979 10.978897 4.118082 45 H 2.525165 4.187268 2.767045 9.223695 3.752560 46 H 5.647807 6.985256 2.990134 9.638228 6.683539 47 H 6.642760 7.932543 3.470415 10.546411 7.752802 48 H 6.086724 6.954826 4.179228 11.326937 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481250 17 C 7.214531 4.789568 4.817725 3.915582 4.672539 18 C 6.681031 4.387798 4.270129 3.670766 4.346688 19 C 10.394232 8.972027 8.928024 8.919940 9.263372 20 C 7.400213 5.369014 5.282797 4.933538 5.478286 21 C 8.386833 6.411900 6.528333 6.146302 6.769059 22 C 9.268964 7.492014 7.594919 7.344601 7.885189 23 C 9.275343 7.683392 7.629001 7.543365 7.934267 24 C 8.393045 6.839678 6.597895 6.599035 6.872938 25 C 7.414563 5.641184 5.342682 5.237063 5.562507 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220243 6.637669 7.643384 33 H 1.081055 2.858711 3.601432 4.874306 5.925386 34 H 4.414066 2.665861 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131682 5.747488 5.877018 4.951739 5.671662 37 H 8.625706 6.564950 6.820690 6.312894 7.046775 38 H 10.104069 8.352775 8.556474 8.275315 8.863564 39 H 8.645921 7.296837 6.939023 7.074729 7.214820 40 H 6.869153 5.155126 4.627044 4.613642 4.791250 41 H 4.047170 3.828714 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056734 43 H 5.013520 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091289 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865292 6.247911 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529491 7.903322 11.853696 8.745298 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616151 11.491721 7.770021 32 H 6.777425 7.956289 7.073799 8.928092 7.173410 33 H 5.731558 7.623401 7.225591 11.307016 8.092833 34 H 2.423436 4.173218 3.158107 7.099990 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675958 3.408616 40 H 3.784472 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752850 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627272 9.876284 44 H 3.379929 5.139736 5.008938 9.885368 6.130798 45 H 2.556607 3.927219 3.540230 8.132840 4.485808 46 H 2.766990 4.796158 4.187603 8.573794 5.083957 47 H 2.690425 4.482099 4.395358 9.435853 5.582046 48 H 3.436361 5.706851 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036421 9.077376 9.031160 7.922443 6.712285 27 C 8.698167 9.605363 9.359121 8.136812 7.052805 28 C 10.081416 10.988585 10.717535 9.473043 8.413666 29 C 10.846764 11.853611 11.708622 10.518435 9.377624 30 C 10.332334 11.439336 11.457360 10.361726 9.131681 31 C 8.978981 10.109985 10.189819 9.146865 7.884984 32 H 7.949169 8.401119 8.133634 7.370186 6.859657 33 H 9.105754 10.072912 10.137731 9.239334 8.180753 34 H 5.103193 5.998816 5.846316 4.729864 3.535682 35 H 6.804421 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288998 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247644 9.040211 8.662874 7.388799 6.406117 42 H 11.923830 12.919573 12.745509 11.534615 10.415800 43 H 11.065132 12.224331 12.325102 11.275019 10.012257 44 H 7.095297 8.254029 8.567336 7.791136 6.554766 45 H 5.426165 6.526803 6.825727 6.107314 4.917472 46 H 6.440710 7.428298 7.307537 6.150625 4.920053 47 H 6.779492 7.936281 8.091796 7.127104 5.814749 48 H 7.831961 8.934998 8.935015 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436196 7.197892 7.207489 33 H 3.174467 3.708081 4.121961 4.109841 3.623776 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340731 9.143898 10.514520 11.166445 10.527525 38 H 10.055701 10.629356 12.014944 12.850706 12.390321 39 H 8.144594 8.173933 9.455446 10.593016 10.578308 40 H 5.893391 6.117254 7.455112 8.467752 8.313736 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653418 4.731941 5.436454 5.219780 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471675 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040854 4.990949 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860976 8.761008 8.544529 5.215982 5.207847 37 H 9.150445 8.404548 9.278488 5.631542 6.818162 38 H 11.044735 9.156204 10.911000 7.022301 8.942665 39 H 9.441110 7.424127 9.518160 5.019126 8.084070 40 H 7.126778 6.495283 7.597688 2.752104 5.630493 41 H 3.369654 5.280619 4.270405 3.172604 4.523829 42 H 3.390749 7.979093 4.876924 6.933497 6.066673 43 H 2.136507 7.995587 4.120279 6.556898 4.579150 44 H 2.813146 5.156260 2.673828 3.644905 2.556496 45 H 4.109435 4.603037 3.785246 2.558526 3.022950 46 H 4.246891 7.426851 6.270547 2.645874 3.063030 47 H 4.426081 8.601689 6.839897 3.874086 2.512168 48 H 3.062227 7.887437 5.749501 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312202 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804092 10.085929 7.324313 5.425804 42 H 11.096136 12.249494 13.922050 11.567582 9.485585 43 H 9.734725 11.177367 13.144229 11.543612 9.235714 44 H 6.030638 7.107262 9.061314 8.306254 6.113472 45 H 4.832597 5.528761 7.345088 6.678523 4.606659 46 H 5.807077 6.876322 8.453217 6.377324 4.041516 47 H 5.372207 6.965013 8.864990 7.545783 5.158443 48 H 6.702996 8.111937 9.924033 8.087223 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054324 4.766695 4.410516 47 H 4.896103 6.869987 5.981360 4.904996 4.824703 48 H 3.557334 5.128208 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672118638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3101 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2615 2524. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000058 0.000000748 0.000000267 2 9 0.000000305 0.000001102 0.000000680 3 9 -0.000000461 0.000000345 -0.000000117 4 8 -0.000000175 -0.000000036 -0.000000105 5 7 0.000000773 0.000000037 0.000000303 6 7 0.000000839 -0.000000718 0.000000182 7 7 0.000000853 -0.000000469 0.000000336 8 7 -0.000000263 0.000000061 -0.000000030 9 7 -0.000000403 -0.000002062 -0.000001140 10 6 0.000000934 -0.000000855 0.000000323 11 6 0.000000944 -0.000000123 0.000000391 12 6 0.000000439 0.000000142 0.000000409 13 6 0.000000085 0.000000331 0.000000137 14 6 -0.000000200 0.000000669 0.000000188 15 6 -0.000000618 0.000000790 -0.000000036 16 6 -0.000000056 0.000000475 0.000000096 17 6 0.000000026 0.000000272 0.000000111 18 6 -0.000000112 -0.000000075 -0.000000100 19 6 -0.000000362 -0.000001735 -0.000000969 20 6 -0.000000207 -0.000000479 -0.000000283 21 6 -0.000000022 -0.000000631 -0.000000337 22 6 -0.000000071 -0.000001048 -0.000000528 23 6 -0.000000352 -0.000001269 -0.000000763 24 6 -0.000000468 -0.000001141 -0.000000792 25 6 -0.000000389 -0.000000762 -0.000000536 26 6 -0.000000032 0.000000541 0.000000231 27 6 -0.000000224 0.000000356 0.000000012 28 6 -0.000000233 0.000000501 0.000000114 29 6 -0.000000138 0.000000919 0.000000319 30 6 0.000000084 0.000001105 0.000000494 31 6 0.000000156 0.000000893 0.000000506 32 1 0.000001055 -0.000001130 0.000000121 33 1 0.000000954 0.000000157 0.000000676 34 1 -0.000000172 -0.000000135 -0.000000162 35 1 -0.000000048 0.000000933 0.000000390 36 1 0.000000039 0.000000273 0.000000156 37 1 0.000000127 -0.000000440 -0.000000127 38 1 0.000000030 -0.000001170 -0.000000505 39 1 -0.000000625 -0.000001343 -0.000000948 40 1 -0.000000530 -0.000000610 -0.000000580 41 1 -0.000000336 0.000000054 -0.000000191 42 1 -0.000000155 0.000001041 0.000000363 43 1 0.000000195 0.000001390 0.000000731 44 1 0.000000645 0.000000462 0.000000562 45 1 0.000000532 0.000000055 0.000000359 46 1 -0.000000814 0.000000541 -0.000000243 47 1 -0.000000801 0.000001041 -0.000000008 48 1 -0.000000691 0.000000996 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000027 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= 4.41D-11 DEPred=-8.19D-12 R=-5.39D+00 Trust test=-5.39D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.26309939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.658071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979450 6.699205 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391260 9.345368 -0.041542 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110915 11.214487 5.090746 6 7 0 2.125432 10.941171 5.939220 7 7 0 2.681419 12.650974 4.565654 8 7 0 -0.489312 7.380102 6.492298 9 7 0 3.766263 4.199821 11.972366 10 6 0 3.039728 11.827379 5.584462 11 6 0 1.459921 12.231519 4.281596 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344483 4.379648 15 6 0 -1.369697 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681876 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110558 6.362956 10.063669 22 6 0 0.820044 5.787109 10.912868 23 6 0 2.016337 5.273736 10.389948 24 6 0 2.265915 5.345698 9.012307 25 6 0 1.325496 5.920952 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974578 28 6 0 1.302959 9.709541 0.659564 29 6 0 0.339078 10.493225 0.044144 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891985 10.436120 2.099959 32 1 0 3.997222 11.884352 6.085022 33 1 0 0.802061 12.631996 3.522967 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979389 4.143954 36 1 0 -2.733837 7.070018 8.960851 37 1 0 -1.020643 6.776370 10.485666 38 1 0 0.630871 5.739858 11.979839 39 1 0 3.190871 4.948664 8.607873 40 1 0 1.513995 5.969795 7.105394 41 1 0 1.960973 8.672120 2.421675 42 1 0 0.462187 10.806227 -0.986530 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941692 11.087879 4.836113 45 1 0 -0.251797 10.115164 6.146515 46 1 0 -0.489970 6.497024 3.635542 47 1 0 -2.265052 6.519392 3.637532 48 1 0 -1.371432 7.427334 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884315 5.610105 2.852397 0.000000 6 N 5.938578 5.186279 6.195706 3.086686 1.350502 7 N 7.632994 5.326323 5.677806 4.515630 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699511 13.141586 9.011318 10.179052 10 C 7.218842 5.844807 6.183269 4.074117 2.083198 11 C 6.596140 4.018788 5.280795 3.826975 1.345691 12 C 4.088691 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526145 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582984 12.242194 7.976693 9.179324 20 C 3.982868 7.642691 9.472004 4.748936 6.060298 21 C 4.699279 8.734439 10.829090 6.071576 7.054028 22 C 6.073834 9.959763 11.624501 6.958517 7.964806 23 C 6.764682 10.225741 11.204229 6.763327 8.012106 24 C 6.297185 9.316380 9.898751 5.606886 7.152297 25 C 4.981851 7.997039 8.962367 4.469014 6.128736 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715111 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006537 6.919784 6.823514 4.796579 3.125392 33 H 6.777094 3.412553 5.102274 4.320591 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851018 37 H 4.423467 8.746235 11.360588 6.574170 7.303806 38 H 6.770123 10.822101 12.673290 7.979545 8.812582 39 H 7.122449 9.755138 9.735644 5.795072 7.480436 40 H 4.926394 7.377042 7.952533 3.622067 5.632768 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150800 2.316420 6.159256 3.361929 2.072212 45 H 3.497255 3.846017 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572897 3.945770 5.962625 48 H 4.611347 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445742 0.000000 9 N 9.194399 11.289741 7.632513 0.000000 10 C 1.321800 1.358184 5.749484 9.975610 0.000000 11 C 2.203547 1.322380 5.676527 11.356730 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473855 13 C 3.298016 4.422620 2.970500 10.011736 4.295823 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172187 10.364936 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038450 8.044364 2.306736 7.760534 7.354148 18 C 5.252665 7.378515 1.378669 6.862472 6.560192 19 C 8.261079 10.413474 6.486665 1.163211 9.126809 20 C 5.643304 7.882919 2.462904 5.393125 6.869468 21 C 6.555211 8.806957 3.732658 4.832392 7.736118 22 C 7.280492 9.532287 4.877856 3.510303 8.354865 23 C 7.206989 9.422758 5.089865 2.592215 8.190864 24 C 6.385368 8.562268 4.252121 3.510843 7.372998 25 C 5.552261 7.754814 2.871219 4.833503 6.672300 26 C 4.023634 4.382611 4.427037 11.345406 4.659527 27 C 4.397720 4.502637 5.181924 11.509093 4.787838 28 C 5.483443 5.080327 6.531409 12.822026 5.635267 29 C 6.176054 5.530506 7.208082 13.915279 6.306235 30 C 5.916399 5.428749 6.690540 13.790254 6.208793 31 C 4.909156 4.873854 5.366007 12.571997 5.434679 32 H 2.101058 2.151169 6.370489 9.683293 1.081943 33 H 3.232411 2.149312 6.169843 12.299610 3.147114 34 H 3.262027 5.057129 1.907289 8.163258 4.409808 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908587 8.932515 3.350790 7.717418 8.207712 37 H 6.921959 9.124844 4.073548 5.635898 8.125337 38 H 8.110268 10.341103 5.835950 3.493201 9.152123 39 H 6.645826 8.713475 4.891963 3.494518 7.515355 40 H 5.142800 7.242328 2.525489 5.647383 6.241184 41 H 4.189125 4.576786 4.923737 10.699356 4.595933 42 H 7.123946 6.257382 8.281096 14.916249 7.131929 43 H 6.713328 6.094527 7.452685 14.704771 6.976024 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647805 6.985264 2.990130 9.638220 6.683542 47 H 6.642760 7.932546 3.470413 10.546403 7.752803 48 H 6.086719 6.954829 4.179225 11.326931 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214525 4.789562 4.817723 3.915582 4.672541 18 C 6.681033 4.387795 4.270129 3.670766 4.346687 19 C 10.394252 8.972033 8.928027 8.919939 9.263366 20 C 7.400221 5.369015 5.282798 4.933538 5.478284 21 C 8.386824 6.411888 6.528326 6.146300 6.769059 22 C 9.268961 7.492006 7.594915 7.344599 7.885188 23 C 9.275360 7.683396 7.629003 7.543365 7.934262 24 C 8.393080 6.839694 6.597905 6.599037 6.872930 25 C 7.414595 5.641201 5.342692 5.237064 5.562499 26 C 3.319224 2.518462 1.525002 2.538022 2.997936 27 C 3.752185 3.588007 2.534612 3.622775 3.664312 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676202 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858711 3.601439 4.874308 5.925393 34 H 4.414077 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131674 5.747480 5.877016 4.951739 5.671665 37 H 8.625678 6.564926 6.820676 6.312889 7.046777 38 H 10.104055 8.352760 8.556466 8.275312 8.863565 39 H 8.645972 7.296862 6.939038 7.074732 7.214809 40 H 6.869203 5.155155 4.627063 4.613645 4.791238 41 H 4.047183 3.828714 2.726224 3.862670 3.817601 42 H 5.547980 6.138404 5.438438 6.176504 6.056735 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732895 4.178995 46 H 6.091297 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777431 7.956295 7.073811 8.928129 7.173430 33 H 5.731556 7.623391 7.225590 11.307034 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379923 5.139725 5.008932 9.885372 6.130795 45 H 2.556607 3.927213 3.540227 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573787 5.083953 47 H 2.690426 4.482104 4.395358 9.435845 5.582044 48 H 3.436362 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031163 7.922452 6.712295 27 C 8.698162 9.605360 9.359125 8.136823 7.052815 28 C 10.081411 10.988581 10.717539 9.473053 8.413675 29 C 10.846759 11.853607 11.708625 10.518445 9.377633 30 C 10.332328 11.439332 11.457362 10.361735 9.131689 31 C 8.978974 10.109980 10.189821 9.146873 7.884992 32 H 7.949170 8.401127 8.133667 7.370239 6.859705 33 H 9.105741 10.072906 10.137745 9.239365 8.180782 34 H 5.103187 5.998812 5.846319 4.729874 3.535693 35 H 6.804418 8.074364 8.403194 7.546276 6.171288 36 H 2.932190 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247640 9.040209 8.662878 7.388810 6.406129 42 H 11.923825 12.919569 12.745512 11.534624 10.415808 43 H 11.065125 12.224326 12.325104 11.275027 10.012265 44 H 7.095282 8.254019 8.567337 7.791148 6.554779 45 H 5.426151 6.526793 6.825729 6.107328 4.917487 46 H 6.440710 7.428296 7.307530 6.150614 4.920042 47 H 6.779496 7.936282 8.091790 7.127092 5.814737 48 H 7.831961 8.934996 8.935010 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627690 5.616321 6.436183 7.197879 7.207477 33 H 3.174477 3.708099 4.121980 4.109854 3.623781 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340718 9.143886 10.514509 11.166433 10.527512 38 H 10.055693 10.629349 12.014937 12.850698 12.390313 39 H 8.144609 8.173950 9.455462 10.593031 10.578323 40 H 5.893409 6.117272 7.455129 8.467768 8.313750 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937797 4.995693 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324186 3.653421 4.731945 5.436458 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471665 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040862 4.990961 0.000000 35 H 2.835396 7.123701 4.775457 3.474625 0.000000 36 H 7.860973 8.761013 8.544516 5.215982 5.207847 37 H 9.150432 8.404529 9.278458 5.631531 6.818158 38 H 11.044727 9.156200 10.910983 7.022294 8.942662 39 H 9.441124 7.424200 9.518207 5.019141 8.084074 40 H 7.126793 6.495349 7.597733 2.752127 5.630497 41 H 3.369654 5.280612 4.270426 3.172605 4.523829 42 H 3.390749 7.979077 4.876936 6.933497 6.066671 43 H 2.136507 7.995574 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673822 3.644904 2.556493 45 H 4.109436 4.603039 3.785242 2.558525 3.022954 46 H 4.246894 7.426853 6.270558 2.645871 3.063030 47 H 4.426082 8.601691 6.839900 3.874084 2.512167 48 H 3.062229 7.887434 5.749508 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312212 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804082 10.085923 7.324331 5.425825 42 H 11.096135 12.249482 13.922043 11.567598 9.485600 43 H 9.734721 11.177353 13.144220 11.543626 9.235727 44 H 6.030626 7.107235 9.061297 8.306275 6.113495 45 H 4.832590 5.528735 7.345072 6.678545 4.606686 46 H 5.807079 6.876325 8.453216 6.377310 4.041499 47 H 5.372213 6.965022 8.864995 7.545765 5.158423 48 H 6.702999 8.111939 9.924033 8.087213 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494515 6.390570 6.054327 4.766694 4.410515 47 H 4.896104 6.869988 5.981361 4.904993 4.824704 48 H 3.557333 5.128209 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669311460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1282 222. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000033 0.000000711 0.000000343 2 9 0.000000324 0.000001109 0.000000668 3 9 -0.000000447 0.000000334 -0.000000119 4 8 -0.000000137 -0.000000054 -0.000000117 5 7 0.000000703 -0.000000253 0.000000354 6 7 0.000000678 -0.000000486 0.000000197 7 7 0.000001142 -0.000000517 0.000000366 8 7 -0.000000161 0.000000064 -0.000000127 9 7 -0.000000379 -0.000002080 -0.000001120 10 6 0.000000955 -0.000000798 0.000000201 11 6 0.000000879 -0.000000123 0.000000557 12 6 0.000000526 0.000000201 0.000000355 13 6 -0.000000001 0.000000321 0.000000178 14 6 -0.000000172 0.000000659 0.000000173 15 6 -0.000000661 0.000000829 -0.000000012 16 6 -0.000000179 0.000000430 0.000000132 17 6 -0.000000068 0.000000277 0.000000102 18 6 -0.000000145 -0.000000023 -0.000000110 19 6 -0.000000560 -0.000001589 -0.000001147 20 6 -0.000000189 -0.000000474 -0.000000361 21 6 -0.000000034 -0.000000674 -0.000000232 22 6 0.000000007 -0.000001108 -0.000000556 23 6 -0.000000217 -0.000001351 -0.000000694 24 6 -0.000000465 -0.000001144 -0.000000623 25 6 -0.000000352 -0.000000738 -0.000000561 26 6 -0.000000014 0.000000521 0.000000221 27 6 -0.000000217 0.000000331 0.000000030 28 6 -0.000000275 0.000000542 0.000000057 29 6 -0.000000104 0.000000898 0.000000333 30 6 0.000000076 0.000001093 0.000000550 31 6 0.000000101 0.000000915 0.000000452 32 1 0.000001023 -0.000001138 0.000000099 33 1 0.000000916 0.000000203 0.000000610 34 1 -0.000000160 -0.000000141 -0.000000160 35 1 -0.000000029 0.000000944 0.000000395 36 1 0.000000010 0.000000285 0.000000134 37 1 0.000000114 -0.000000472 -0.000000124 38 1 0.000000001 -0.000001178 -0.000000529 39 1 -0.000000635 -0.000001301 -0.000000962 40 1 -0.000000510 -0.000000592 -0.000000582 41 1 -0.000000336 0.000000044 -0.000000170 42 1 -0.000000156 0.000001042 0.000000368 43 1 0.000000202 0.000001391 0.000000729 44 1 0.000000647 0.000000471 0.000000604 45 1 0.000000538 0.000000049 0.000000323 46 1 -0.000000793 0.000000539 -0.000000232 47 1 -0.000000789 0.000001039 -0.000000014 48 1 -0.000000689 0.000000993 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000608 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 0.000000034 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= -2.77D-11 DEPred=-4.66D-12 R= 5.96D+00 Trust test= 5.96D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.31150491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 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0.00683 D84 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 0.00000 0.00000 -0.00000 -0.00000 -3.11696 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01524 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13163 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 -0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.188577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979443 6.699204 2 9 0 -1.993400 10.817138 2.790044 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083783 8.428268 4.480475 5 7 0 1.110923 11.214481 5.090747 6 7 0 2.125432 10.941165 5.939230 7 7 0 2.681444 12.650949 4.565650 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766272 4.199841 11.972367 10 6 0 3.039739 11.827361 5.584469 11 6 0 1.459943 12.231503 4.281589 12 6 0 -0.109707 10.439035 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369708 7.119358 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277655 8.054277 18 6 0 -0.864023 7.030415 7.772158 19 6 0 2.981168 4.681892 11.262227 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110575 6.362923 10.063665 22 6 0 0.820029 5.787081 10.912864 23 6 0 2.016341 5.273747 10.389949 24 6 0 2.265935 5.345742 9.012313 25 6 0 1.325513 5.920991 8.171960 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709535 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997230 11.884330 6.085034 33 1 0 0.802092 12.631977 3.522951 34 1 0 0.898577 7.980671 5.330049 35 1 0 -2.210885 8.979398 4.143959 36 1 0 -2.733843 7.070006 8.960847 37 1 0 -1.020675 6.776306 10.485660 38 1 0 0.630843 5.739803 11.979831 39 1 0 3.190906 4.948739 8.607882 40 1 0 1.514026 5.969860 7.105403 41 1 0 1.960965 8.672112 2.421671 42 1 0 0.462182 10.806224 -0.986532 43 1 0 -1.566011 11.471827 0.357068 44 1 0 -0.941685 11.087886 4.836111 45 1 0 -0.251797 10.115168 6.146514 46 1 0 -0.489982 6.497029 3.635539 47 1 0 -2.265064 6.519401 3.637535 48 1 0 -1.371446 7.427342 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446987 3.884319 5.610107 2.852393 0.000000 6 N 5.938582 5.186284 6.195721 3.086690 1.350502 7 N 7.633006 5.326331 5.677799 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141581 9.011315 10.179035 10 C 7.218848 5.844813 6.183278 4.074113 2.083198 11 C 6.596154 4.018795 5.280783 3.826962 1.345691 12 C 4.088703 3.015402 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715541 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268572 17 C 1.714640 6.346360 9.526145 4.977155 5.927503 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242190 7.976689 9.179308 20 C 3.982869 7.642692 9.472002 4.748935 6.060293 21 C 4.699278 8.734451 10.829098 6.071586 7.054048 22 C 6.073834 9.959772 11.624508 6.958525 7.964819 23 C 6.764682 10.225740 11.204225 6.763324 8.012093 24 C 6.297187 9.316369 9.898737 5.606872 7.152260 25 C 4.981853 7.997028 8.962354 4.468998 6.128700 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715115 31 C 5.611391 1.354436 4.068842 3.688089 3.682703 32 H 8.006541 6.919791 6.823529 4.796577 3.125392 33 H 6.777113 3.412560 5.102249 4.320575 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851027 37 H 4.423466 8.746257 11.360605 6.574190 7.303847 38 H 6.770122 10.822115 12.673302 7.979558 8.812608 39 H 7.122451 9.755120 9.735621 5.795048 7.480380 40 H 4.926398 7.377022 7.952509 3.622034 5.632706 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994099 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444255 44 H 4.150818 2.316420 6.159255 3.361929 2.072212 45 H 3.497266 3.846015 6.772769 2.721230 2.044538 46 H 4.208526 4.651717 5.471329 2.630654 5.189882 47 H 3.463543 4.388917 6.572895 3.945770 5.962625 48 H 4.611341 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445731 0.000000 9 N 9.194375 11.289709 7.632513 0.000000 10 C 1.321800 1.358184 5.749472 9.975578 0.000000 11 C 2.203547 1.322380 5.676520 11.356707 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298020 4.422616 2.970499 10.011732 4.295823 14 C 4.612069 5.903649 2.477588 10.051342 5.733580 15 C 5.743617 6.945636 3.172191 10.364943 6.792592 16 C 4.717728 6.437403 1.305059 8.894107 5.991221 17 C 6.038451 8.044371 2.306736 7.760535 7.354150 18 C 5.252660 7.378511 1.378669 6.862472 6.560185 19 C 8.261058 10.413445 6.486665 1.163211 9.126779 20 C 5.643293 7.882908 2.462904 5.393125 6.869454 21 C 6.555226 8.806975 3.732661 4.832391 7.736133 22 C 7.280501 9.532296 4.877858 3.510302 8.354872 23 C 7.206970 9.422734 5.089866 2.592215 8.190838 24 C 6.385322 8.562214 4.252119 3.510843 7.372942 25 C 5.552216 7.754763 2.871216 4.833503 6.672247 26 C 4.023643 4.382609 4.427036 11.345402 4.659532 27 C 4.397732 4.502631 5.181923 11.509089 4.787844 28 C 5.483457 5.080323 6.531408 12.822022 5.635276 29 C 6.176066 5.530507 7.208081 13.915275 6.306246 30 C 5.916409 5.428754 6.690540 13.790251 6.208803 31 C 4.909164 4.873858 5.366007 12.571994 5.434686 32 H 2.101058 2.151169 6.370476 9.683254 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262024 5.057115 1.907288 8.163255 4.409799 35 H 5.086765 6.131312 3.322083 10.947809 6.144511 36 H 6.908589 8.932525 3.350790 7.717421 8.207716 37 H 6.921998 9.124890 4.073554 5.635897 8.125379 38 H 8.110291 10.341131 5.835954 3.493201 9.152147 39 H 6.645758 8.713393 4.891959 3.494518 7.515272 40 H 5.142728 7.242248 2.525484 5.647382 6.241102 41 H 4.189137 4.576775 4.923734 10.699352 4.595937 42 H 7.123959 6.257384 8.281095 14.916245 7.131940 43 H 6.713337 6.094535 7.452685 14.704768 6.976034 44 H 3.262761 3.955171 4.085978 10.978897 4.118082 45 H 2.525165 4.187268 2.767045 9.223694 3.752560 46 H 5.647808 6.985254 2.990135 9.638229 6.683539 47 H 6.642761 7.932542 3.470416 10.546412 7.752802 48 H 6.086725 6.954825 4.179229 11.326938 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214535 4.789571 4.817726 3.915581 4.672537 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394231 8.972027 8.928024 8.919940 9.263373 20 C 7.400214 5.369016 5.282798 4.933538 5.478287 21 C 8.386844 6.411907 6.528338 6.146304 6.769058 22 C 9.268973 7.492020 7.594923 7.344602 7.885188 23 C 9.275343 7.683392 7.629001 7.543365 7.934268 24 C 8.393037 6.839672 6.597892 6.599035 6.872941 25 C 7.414554 5.641178 5.342678 5.237062 5.562509 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752174 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770111 4.655281 29 C 4.715286 5.090103 4.354547 5.125932 5.093426 30 C 4.372146 4.400193 3.851721 4.424444 4.634136 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220243 6.637669 7.643384 33 H 1.081055 2.858711 3.601430 4.874305 5.925384 34 H 4.414065 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131687 5.747491 5.877019 4.951739 5.671660 37 H 8.625724 6.564963 6.820698 6.312896 7.046772 38 H 10.104083 8.352784 8.556480 8.275316 8.863563 39 H 8.645905 7.296826 6.939017 7.074728 7.214824 40 H 6.869135 5.155113 4.627035 4.613640 4.791255 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056733 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550309 10.519606 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777426 7.956294 7.073801 8.928092 7.173412 33 H 5.731558 7.623405 7.225593 11.307016 8.092834 34 H 2.423436 4.173219 3.158108 7.099990 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607631 2.940738 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379930 5.139739 5.008940 9.885368 6.130799 45 H 2.556608 3.927223 3.540232 8.132839 4.485810 46 H 2.766990 4.796156 4.187603 8.573795 5.083958 47 H 2.690425 4.482096 4.395357 9.435853 5.582046 48 H 3.436361 5.706849 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077380 9.031161 7.922440 6.712282 27 C 8.698171 9.605367 9.359122 8.136809 7.052801 28 C 10.081420 10.988588 10.717536 9.473040 8.413662 29 C 10.846768 11.853615 11.708623 10.518432 9.377621 30 C 10.332338 11.439340 11.457360 10.361723 9.131678 31 C 8.978985 10.109989 10.189819 9.146862 7.884981 32 H 7.949183 8.401131 8.133635 7.370175 6.859646 33 H 9.105764 10.072921 10.137732 9.239326 8.180745 34 H 5.103197 5.998819 5.846317 4.729861 3.535678 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932185 4.252796 5.275711 5.289000 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247648 9.040215 8.662874 7.388795 6.406113 42 H 11.923834 12.919577 12.745510 11.534612 10.415796 43 H 11.065136 12.224335 12.325102 11.275016 10.012254 44 H 7.095304 8.254035 8.567336 7.791130 6.554760 45 H 5.426174 6.526810 6.825727 6.107307 4.917465 46 H 6.440709 7.428297 7.307538 6.150628 4.920057 47 H 6.779488 7.936278 8.091797 7.127108 5.814754 48 H 7.831960 8.934998 8.935016 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627698 5.616331 6.436197 7.197893 7.207489 33 H 3.174464 3.708077 4.121957 4.109838 3.623773 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340738 9.143905 10.514527 11.166452 10.527532 38 H 10.055707 10.629361 12.014949 12.850711 12.390327 39 H 8.144588 8.173927 9.455440 10.593010 10.578303 40 H 5.893384 6.117246 7.455105 8.467745 8.313729 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731940 5.436453 5.219780 47 H 4.007327 4.726412 5.637023 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040854 4.990947 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860977 8.761014 8.544534 5.215983 5.207847 37 H 9.150453 8.404570 9.278505 5.631549 6.818165 38 H 11.044741 9.156223 10.911013 7.022306 8.942666 39 H 9.441104 7.424106 9.518145 5.019120 8.084068 40 H 7.126771 6.495261 7.597671 2.752094 5.630490 41 H 3.369654 5.280620 4.270402 3.172604 4.523829 42 H 3.390749 7.979093 4.876920 6.933497 6.066673 43 H 2.136507 7.995587 4.120276 6.556898 4.579150 44 H 2.813146 5.156260 2.673829 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558526 3.022950 46 H 4.246891 7.426851 6.270544 2.645875 3.063030 47 H 4.426081 8.601689 6.839895 3.874087 2.512168 48 H 3.062227 7.887438 5.749498 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312197 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306941 0.000000 40 H 4.764177 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804099 10.085935 7.324306 5.425796 42 H 11.096136 12.249501 13.922056 11.567577 9.485578 43 H 9.734726 11.177374 13.144234 11.543607 9.235707 44 H 6.030641 7.107275 9.061323 8.306244 6.113460 45 H 4.832601 5.528776 7.345098 6.678512 4.606645 46 H 5.807075 6.876320 8.453215 6.377329 4.041522 47 H 5.372204 6.965007 8.864985 7.545789 5.158452 48 H 6.702994 8.111936 9.924032 8.087226 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410517 47 H 4.896102 6.869987 5.981360 4.904996 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671982170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2529 514. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000047 0.000000739 0.000000283 2 9 0.000000300 0.000001103 0.000000684 3 9 -0.000000462 0.000000348 -0.000000118 4 8 -0.000000154 -0.000000043 -0.000000107 5 7 0.000000654 -0.000000095 0.000000359 6 7 0.000000849 -0.000000670 0.000000132 7 7 0.000000996 -0.000000506 0.000000464 8 7 -0.000000269 0.000000084 -0.000000098 9 7 -0.000000442 -0.000002036 -0.000001176 10 6 0.000000939 -0.000000760 0.000000235 11 6 0.000000990 -0.000000128 0.000000425 12 6 0.000000441 0.000000145 0.000000413 13 6 0.000000058 0.000000349 0.000000128 14 6 -0.000000202 0.000000687 0.000000205 15 6 -0.000000615 0.000000787 -0.000000034 16 6 -0.000000014 0.000000445 0.000000117 17 6 -0.000000019 0.000000271 0.000000126 18 6 -0.000000139 -0.000000063 -0.000000104 19 6 -0.000000227 -0.000001820 -0.000000846 20 6 -0.000000190 -0.000000493 -0.000000252 21 6 -0.000000057 -0.000000613 -0.000000353 22 6 -0.000000147 -0.000001013 -0.000000506 23 6 -0.000000364 -0.000001264 -0.000000769 24 6 -0.000000457 -0.000001137 -0.000000880 25 6 -0.000000406 -0.000000747 -0.000000572 26 6 -0.000000045 0.000000546 0.000000230 27 6 -0.000000222 0.000000359 0.000000005 28 6 -0.000000234 0.000000501 0.000000116 29 6 -0.000000142 0.000000920 0.000000322 30 6 0.000000092 0.000001102 0.000000485 31 6 0.000000166 0.000000889 0.000000512 32 1 0.000001014 -0.000001135 0.000000102 33 1 0.000000900 0.000000182 0.000000622 34 1 -0.000000175 -0.000000142 -0.000000148 35 1 -0.000000045 0.000000929 0.000000387 36 1 0.000000054 0.000000278 0.000000146 37 1 0.000000142 -0.000000439 -0.000000132 38 1 0.000000036 -0.000001169 -0.000000481 39 1 -0.000000608 -0.000001356 -0.000000950 40 1 -0.000000535 -0.000000613 -0.000000573 41 1 -0.000000330 0.000000053 -0.000000191 42 1 -0.000000155 0.000001041 0.000000365 43 1 0.000000194 0.000001390 0.000000732 44 1 0.000000647 0.000000468 0.000000553 45 1 0.000000537 0.000000051 0.000000355 46 1 -0.000000815 0.000000539 -0.000000244 47 1 -0.000000802 0.000001042 -0.000000008 48 1 -0.000000691 0.000000997 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000029 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= 5.00D-12 DEPred=-9.19D-12 R=-5.44D-01 Trust test=-5.44D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.81235485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 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D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.135613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391259 9.345367 -0.041543 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125432 10.941169 5.939222 7 7 0 2.681423 12.650970 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972366 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459924 12.231517 4.281596 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369698 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262226 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884348 6.085025 33 1 0 0.802066 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070015 8.960850 37 1 0 -1.020647 6.776363 10.485665 38 1 0 0.630867 5.739852 11.979838 39 1 0 3.190876 4.948674 8.607874 40 1 0 1.513999 5.969803 7.105395 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265054 6.519393 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186280 6.195708 3.086686 1.350502 7 N 7.632996 5.326324 5.677806 4.515628 2.192191 8 N 2.556053 5.270877 7.406148 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179048 10 C 7.218843 5.844808 6.183271 4.074117 2.083198 11 C 6.596142 4.018789 5.280793 3.826973 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624502 6.958518 7.964807 23 C 6.764682 10.225741 11.204228 6.763326 8.012104 24 C 6.297185 9.316378 9.898749 5.606884 7.152292 25 C 4.981852 7.997038 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823517 4.796579 3.125392 33 H 6.777097 3.412555 5.102271 4.320589 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249602 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746238 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735641 5.795069 7.480429 40 H 4.926394 7.377040 7.952530 3.622063 5.632759 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159256 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189884 47 H 3.463552 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194394 11.289735 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975604 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743614 6.945641 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991223 17 C 6.038450 8.044365 2.306736 7.760534 7.354148 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261075 10.413469 6.486665 1.163211 9.126803 20 C 5.643302 7.882916 2.462904 5.393125 6.869465 21 C 6.555211 8.806958 3.732658 4.832392 7.736118 22 C 7.280492 9.532286 4.877856 3.510303 8.354864 23 C 7.206985 9.422754 5.089866 2.592215 8.190859 24 C 6.385361 8.562260 4.252120 3.510843 7.372989 25 C 5.552254 7.754806 2.871219 4.833503 6.672292 26 C 4.023635 4.382612 4.427037 11.345405 4.659528 27 C 4.397722 4.502637 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530507 7.208082 13.915278 6.306237 30 C 5.916401 5.428751 6.690540 13.790254 6.208795 31 C 4.909157 4.873855 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370487 9.683286 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932516 3.350790 7.717418 8.207712 37 H 6.921963 9.124848 4.073549 5.635898 8.125340 38 H 8.110269 10.341105 5.835951 3.493201 9.152124 39 H 6.645816 8.713463 4.891962 3.494518 7.515343 40 H 5.142790 7.242317 2.525489 5.647382 6.241173 41 H 4.189127 4.576785 4.923736 10.699356 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131931 43 H 6.713330 6.094529 7.452685 14.704771 6.976026 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223698 3.752561 46 H 5.647805 6.985263 2.990131 9.638222 6.683542 47 H 6.642760 7.932546 3.470413 10.546405 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789563 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394248 8.972032 8.928026 8.919939 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594915 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597903 6.599037 6.872932 25 C 7.414589 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747482 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645963 7.296857 6.939036 7.074731 7.214812 40 H 6.869194 5.155150 4.627059 4.613644 4.791240 41 H 4.047181 3.828714 2.726224 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616151 11.491723 7.770021 32 H 6.777430 7.956295 7.073809 8.928122 7.173426 33 H 5.731556 7.623393 7.225590 11.307030 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924256 10.616625 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573788 5.083954 47 H 2.690426 4.482103 4.395358 9.435847 5.582044 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077372 9.031163 7.922451 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052814 28 C 10.081413 10.988582 10.717538 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332329 11.439333 11.457362 10.361733 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949170 8.401125 8.133661 7.370229 6.859696 33 H 9.105744 10.072907 10.137742 9.239359 8.180776 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040209 8.662878 7.388808 6.406127 42 H 11.923826 12.919570 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567337 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107325 4.917485 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935011 7.822211 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197882 7.207480 33 H 3.174476 3.708096 4.121977 4.109853 3.623780 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340720 9.143888 10.514511 11.166435 10.527514 38 H 10.055695 10.629350 12.014938 12.850700 12.390314 39 H 8.144606 8.173947 9.455460 10.593029 10.578320 40 H 5.893406 6.117269 7.455127 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761013 8.544519 5.215982 5.207847 37 H 9.150434 8.404532 9.278463 5.631533 6.818158 38 H 11.044728 9.156200 10.910986 7.022295 8.942662 39 H 9.441122 7.424186 9.518198 5.019139 8.084073 40 H 7.126790 6.495337 7.597725 2.752123 5.630496 41 H 3.369654 5.280613 4.270423 3.172605 4.523829 42 H 3.390749 7.979081 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579149 44 H 2.813147 5.156260 2.673823 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804084 10.085924 7.324328 5.425821 42 H 11.096135 12.249484 13.922044 11.567595 9.485597 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030629 7.107240 9.061300 8.306271 6.113491 45 H 4.832592 5.528739 7.345075 6.678541 4.606681 46 H 5.807079 6.876325 8.453217 6.377313 4.041503 47 H 5.372212 6.965021 8.864994 7.545769 5.158427 48 H 6.702999 8.111938 9.924033 8.087215 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996113 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669577022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2257 201. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000728 0.000000353 2 9 0.000000329 0.000001107 0.000000662 3 9 -0.000000436 0.000000329 -0.000000124 4 8 -0.000000151 -0.000000050 -0.000000108 5 7 0.000000883 -0.000000284 0.000000453 6 7 0.000000510 -0.000000434 0.000000065 7 7 0.000001252 -0.000000427 0.000000333 8 7 -0.000000200 0.000000055 -0.000000060 9 7 -0.000000435 -0.000002047 -0.000001171 10 6 0.000000955 -0.000000885 0.000000277 11 6 0.000000645 -0.000000240 0.000000567 12 6 0.000000608 0.000000297 0.000000360 13 6 -0.000000005 0.000000319 0.000000181 14 6 -0.000000178 0.000000652 0.000000138 15 6 -0.000000667 0.000000837 -0.000000016 16 6 -0.000000085 0.000000396 0.000000191 17 6 -0.000000037 0.000000269 0.000000115 18 6 -0.000000092 -0.000000003 -0.000000224 19 6 -0.000000317 -0.000001736 -0.000000926 20 6 -0.000000195 -0.000000477 -0.000000365 21 6 -0.000000046 -0.000000659 -0.000000290 22 6 -0.000000125 -0.000001052 -0.000000505 23 6 -0.000000300 -0.000001302 -0.000000780 24 6 -0.000000454 -0.000001126 -0.000000769 25 6 -0.000000414 -0.000000707 -0.000000569 26 6 -0.000000017 0.000000519 0.000000216 27 6 -0.000000232 0.000000331 0.000000050 28 6 -0.000000279 0.000000548 0.000000052 29 6 -0.000000106 0.000000902 0.000000332 30 6 0.000000067 0.000001092 0.000000570 31 6 0.000000113 0.000000903 0.000000446 32 1 0.000001060 -0.000001129 0.000000108 33 1 0.000000928 0.000000225 0.000000599 34 1 -0.000000163 -0.000000136 -0.000000176 35 1 -0.000000034 0.000000947 0.000000394 36 1 -0.000000001 0.000000285 0.000000132 37 1 0.000000125 -0.000000481 -0.000000116 38 1 0.000000016 -0.000001188 -0.000000497 39 1 -0.000000606 -0.000001320 -0.000000952 40 1 -0.000000502 -0.000000601 -0.000000556 41 1 -0.000000335 0.000000042 -0.000000170 42 1 -0.000000155 0.000001042 0.000000365 43 1 0.000000204 0.000001391 0.000000727 44 1 0.000000647 0.000000449 0.000000615 45 1 0.000000532 0.000000051 0.000000298 46 1 -0.000000788 0.000000538 -0.000000230 47 1 -0.000000790 0.000001036 -0.000000014 48 1 -0.000000688 0.000000990 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000036 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= -3.32D-11 DEPred=-7.14D-12 R= 4.65D+00 Trust test= 4.65D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.35810148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 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=-8.917742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979441 6.699204 2 9 0 -1.993400 10.817139 2.790044 3 9 0 2.391249 9.345357 -0.041548 4 8 0 1.083782 8.428268 4.480474 5 7 0 1.110924 11.214479 5.090748 6 7 0 2.125432 10.941162 5.939232 7 7 0 2.681447 12.650945 4.565652 8 7 0 -0.489315 7.380109 6.492300 9 7 0 3.766274 4.199846 11.972368 10 6 0 3.039740 11.827357 5.584471 11 6 0 1.459946 12.231500 4.281590 12 6 0 -0.109707 10.439036 5.114133 13 6 0 -0.053206 9.196322 4.182530 14 6 0 -1.352522 8.344489 4.379651 15 6 0 -1.369710 7.119359 3.455901 16 6 0 -1.475292 7.895661 5.810218 17 6 0 -2.183647 7.277653 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981169 4.681896 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110577 6.362920 10.063664 22 6 0 0.820028 5.787079 10.912863 23 6 0 2.016342 5.273749 10.389949 24 6 0 2.265938 5.345748 9.012313 25 6 0 1.325516 5.920996 8.171961 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188307 9.284858 1.974575 28 6 0 1.302951 9.709534 0.659560 29 6 0 0.339072 10.493222 0.044142 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099959 32 1 0 3.997231 11.884325 6.085037 33 1 0 0.802096 12.631976 3.522952 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210886 8.979399 4.143960 36 1 0 -2.733843 7.070003 8.960846 37 1 0 -1.020678 6.776300 10.485658 38 1 0 0.630840 5.739799 11.979830 39 1 0 3.190910 4.948748 8.607883 40 1 0 1.514029 5.969867 7.105403 41 1 0 1.960964 8.672112 2.421671 42 1 0 0.462180 10.806224 -0.986532 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941684 11.087888 4.836111 45 1 0 -0.251798 10.115168 6.146513 46 1 0 -0.489984 6.497029 3.635538 47 1 0 -2.265066 6.519402 3.637534 48 1 0 -1.371449 7.427343 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446989 3.884320 5.610108 2.852393 0.000000 6 N 5.938582 5.186284 6.195723 3.086689 1.350502 7 N 7.633007 5.326333 5.677800 4.515616 2.192191 8 N 2.556053 5.270877 7.406147 2.760564 4.384918 9 N 9.349231 12.699507 13.141581 9.011315 10.179031 10 C 7.218848 5.844815 6.183280 4.074111 2.083198 11 C 6.596156 4.018797 5.280783 3.826961 1.345691 12 C 4.088705 3.015402 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715540 3.808665 5.597502 2.963547 5.059276 16 C 1.737234 4.233784 7.162047 2.932703 4.268572 17 C 1.714640 6.346360 9.526145 4.977155 5.927504 18 C 2.543228 6.358949 8.775520 4.072238 5.347595 19 C 8.188873 11.582981 12.242190 7.976689 9.179305 20 C 3.982869 7.642692 9.472002 4.748935 6.060291 21 C 4.699278 8.734451 10.829098 6.071587 7.054048 22 C 6.073834 9.959773 11.624508 6.958526 7.964818 23 C 6.764683 10.225740 11.204225 6.763324 8.012090 24 C 6.297187 9.316368 9.898736 5.606870 7.152255 25 C 4.981853 7.997027 8.962352 4.468996 6.128694 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155986 30 C 6.931761 2.343705 3.610220 4.799928 4.715117 31 C 5.611392 1.354436 4.068842 3.688089 3.682704 32 H 8.006540 6.919793 6.823531 4.796575 3.125392 33 H 6.777116 3.412563 5.102247 4.320573 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257278 10.605984 6.040934 6.851028 37 H 4.423465 8.746259 11.360606 6.574191 7.303850 38 H 6.770121 10.822116 12.673303 7.979560 8.812609 39 H 7.122451 9.755118 9.735619 5.795046 7.480372 40 H 4.926398 7.377021 7.952506 3.622031 5.632698 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877506 4.504722 2.597775 5.994098 6.125428 43 H 7.374142 2.555514 4.510065 5.769501 5.444257 44 H 4.150821 2.316420 6.159254 3.361929 2.072212 45 H 3.497267 3.846014 6.772769 2.721230 2.044538 46 H 4.208525 4.651717 5.471328 2.630654 5.189882 47 H 3.463541 4.388917 6.572894 3.945770 5.962625 48 H 4.611340 3.467547 4.882061 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445729 0.000000 9 N 9.194370 11.289702 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975570 0.000000 11 C 2.203547 1.322380 5.676518 11.356702 2.087242 12 C 2.434906 3.603320 3.376460 10.049184 3.473855 13 C 3.298020 4.422615 2.970498 10.011732 4.295823 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743616 6.945636 3.172192 10.364945 6.792591 16 C 4.717726 6.437403 1.305059 8.894107 5.991219 17 C 6.038450 8.044371 2.306736 7.760535 7.354149 18 C 5.252657 7.378509 1.378669 6.862473 6.560182 19 C 8.261053 10.413439 6.486665 1.163211 9.126772 20 C 5.643290 7.882904 2.462904 5.393126 6.869450 21 C 6.555225 8.806974 3.732661 4.832392 7.736131 22 C 7.280499 9.532294 4.877859 3.510303 8.354869 23 C 7.206965 9.422729 5.089866 2.592215 8.190832 24 C 6.385314 8.562205 4.252119 3.510844 7.372932 25 C 5.552208 7.754755 2.871216 4.833503 6.672238 26 C 4.023643 4.382610 4.427036 11.345402 4.659534 27 C 4.397733 4.502632 5.181923 11.509089 4.787845 28 C 5.483458 5.080325 6.531408 12.822022 5.635278 29 C 6.176068 5.530510 7.208081 13.915275 6.306248 30 C 5.916411 5.428757 6.690540 13.790251 6.208806 31 C 4.909165 4.873860 5.366006 12.571993 5.434688 32 H 2.101058 2.151169 6.370473 9.683244 1.081943 33 H 3.232411 2.149312 6.169836 12.299585 3.147114 34 H 3.262022 5.057112 1.907288 8.163255 4.409796 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908588 8.932526 3.350790 7.717421 8.207715 37 H 6.922000 9.124892 4.073554 5.635897 8.125380 38 H 8.110291 10.341130 5.835954 3.493201 9.152146 39 H 6.645748 8.713382 4.891959 3.494518 7.515260 40 H 5.142718 7.242238 2.525483 5.647382 6.241091 41 H 4.189138 4.576774 4.923734 10.699352 4.595937 42 H 7.123962 6.257387 8.281095 14.916245 7.131943 43 H 6.713339 6.094539 7.452685 14.704768 6.976037 44 H 3.262761 3.955171 4.085979 10.978896 4.118082 45 H 2.525164 4.187268 2.767044 9.223694 3.752560 46 H 5.647807 6.985253 2.990136 9.638231 6.683538 47 H 6.642760 7.932542 3.470417 10.546414 7.752801 48 H 6.086725 6.954825 4.179229 11.326940 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214536 4.789573 4.817727 3.915581 4.672537 18 C 6.681032 4.387800 4.270130 3.670766 4.346688 19 C 10.394227 8.972026 8.928024 8.919940 9.263375 20 C 7.400212 5.369015 5.282798 4.933538 5.478287 21 C 8.386844 6.411909 6.528338 6.146304 6.769058 22 C 9.268972 7.492021 7.594924 7.344602 7.885189 23 C 9.275339 7.683391 7.629001 7.543366 7.934270 24 C 8.393030 6.839669 6.597891 6.599035 6.872943 25 C 7.414548 5.641175 5.342677 5.237062 5.562511 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752174 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372148 4.400193 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637668 7.643383 33 H 1.081055 2.858711 3.601430 4.874306 5.925384 34 H 4.414062 2.665860 1.923667 2.470438 3.065846 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131688 5.747493 5.877020 4.951739 5.671659 37 H 8.625727 6.564966 6.820700 6.312897 7.046772 38 H 10.104084 8.352786 8.556481 8.275317 8.863563 39 H 8.645896 7.296822 6.939015 7.074728 7.214826 40 H 6.869126 5.155109 4.627033 4.613640 4.791257 41 H 4.047168 3.828714 2.726224 3.862668 3.817598 42 H 5.547979 6.138404 5.438438 6.176504 6.056732 43 H 5.013522 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091286 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097447 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777424 7.956292 7.073798 8.928083 7.173407 33 H 5.731559 7.623407 7.225593 11.307012 8.092833 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940737 37 H 4.829015 2.741436 2.729872 4.583053 2.163398 38 H 6.866414 5.069153 4.648098 2.675473 3.408062 39 H 6.187460 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379931 5.139742 5.008941 9.885368 6.130799 45 H 2.556608 3.927225 3.540233 8.132839 4.485810 46 H 2.766990 4.796156 4.187604 8.573798 5.083959 47 H 2.690425 4.482095 4.395357 9.435855 5.582047 48 H 3.436361 5.706849 5.403199 10.241529 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036426 9.077380 9.031161 7.922438 6.712280 27 C 8.698172 9.605368 9.359122 8.136808 7.052800 28 C 10.081421 10.988589 10.717536 9.473038 8.413661 29 C 10.846769 11.853615 11.708623 10.518431 9.377620 30 C 10.332339 11.439340 11.457360 10.361722 9.131677 31 C 8.978986 10.109989 10.189819 9.146861 7.884980 32 H 7.949180 8.401127 8.133627 7.370163 6.859636 33 H 9.105765 10.072920 10.137728 9.239320 8.180740 34 H 5.103198 5.998820 5.846317 4.729860 3.535676 35 H 6.804422 8.074367 8.403194 7.546273 6.171285 36 H 2.932184 4.252795 5.275711 5.289000 4.291964 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247649 9.040216 8.662874 7.388794 6.406112 42 H 11.923835 12.919577 12.745510 11.534611 10.415795 43 H 11.065136 12.224335 12.325102 11.275015 10.012253 44 H 7.095306 8.254037 8.567336 7.791128 6.554759 45 H 5.426176 6.526811 6.825727 6.107305 4.917463 46 H 6.440709 7.428298 7.307540 6.150631 4.920059 47 H 6.779488 7.936278 8.091799 7.127111 5.814756 48 H 7.831961 8.934998 8.935018 7.822221 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627699 5.616332 6.436199 7.197896 7.207492 33 H 3.174464 3.708076 4.121957 4.109839 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106801 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340740 9.143906 10.514529 11.166454 10.527534 38 H 10.055708 10.629363 12.014951 12.850712 12.390328 39 H 8.144586 8.173925 9.455438 10.593008 10.578301 40 H 5.893381 6.117243 7.455103 8.467743 8.313727 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995691 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653416 4.731939 5.436453 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471677 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040851 4.990946 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860977 8.761012 8.544536 5.215984 5.207847 37 H 9.150454 8.404570 9.278509 5.631551 6.818165 38 H 11.044742 9.156220 10.911014 7.022307 8.942666 39 H 9.441102 7.424091 9.518138 5.019118 8.084068 40 H 7.126769 6.495248 7.597664 2.752090 5.630490 41 H 3.369654 5.280620 4.270400 3.172604 4.523829 42 H 3.390749 7.979097 4.876921 6.933497 6.066673 43 H 2.136507 7.995590 4.120279 6.556898 4.579150 44 H 2.813146 5.156260 2.673830 3.644904 2.556496 45 H 4.109435 4.603036 3.785246 2.558526 3.022949 46 H 4.246890 7.426850 6.270544 2.645876 3.063030 47 H 4.426081 8.601688 6.839896 3.874087 2.512168 48 H 3.062226 7.887438 5.749498 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312195 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306942 0.000000 40 H 4.764178 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804101 10.085936 7.324304 5.425793 42 H 11.096137 12.249502 13.922057 11.567575 9.485576 43 H 9.734726 11.177375 13.144235 11.543605 9.235706 44 H 6.030644 7.107279 9.061326 8.306241 6.113457 45 H 4.832603 5.528779 7.345100 6.678509 4.606641 46 H 5.807074 6.876320 8.453215 6.377332 4.041526 47 H 5.372203 6.965005 8.864985 7.545793 5.158456 48 H 6.702994 8.111936 9.924033 8.087228 5.702674 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482282 5.996110 4.538614 0.000000 45 H 4.566528 7.201921 6.089775 1.771801 0.000000 46 H 3.494510 6.390564 6.054323 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557333 5.128207 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672344133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000014 0.000000736 0.000000267 2 9 0.000000299 0.000001103 0.000000686 3 9 -0.000000465 0.000000350 -0.000000116 4 8 -0.000000157 -0.000000050 -0.000000105 5 7 0.000000650 -0.000000031 0.000000304 6 7 0.000000899 -0.000000717 0.000000210 7 7 0.000000896 -0.000000533 0.000000433 8 7 -0.000000267 0.000000076 -0.000000083 9 7 -0.000000411 -0.000002056 -0.000001148 10 6 0.000000948 -0.000000744 0.000000226 11 6 0.000001058 -0.000000068 0.000000400 12 6 0.000000397 0.000000105 0.000000410 13 6 0.000000061 0.000000327 0.000000119 14 6 -0.000000197 0.000000686 0.000000208 15 6 -0.000000615 0.000000789 -0.000000031 16 6 -0.000000068 0.000000483 0.000000048 17 6 -0.000000005 0.000000268 0.000000128 18 6 -0.000000135 -0.000000084 -0.000000034 19 6 -0.000000324 -0.000001761 -0.000000933 20 6 -0.000000192 -0.000000492 -0.000000252 21 6 -0.000000025 -0.000000626 -0.000000362 22 6 -0.000000109 -0.000001030 -0.000000519 23 6 -0.000000363 -0.000001265 -0.000000771 24 6 -0.000000456 -0.000001146 -0.000000828 25 6 -0.000000413 -0.000000751 -0.000000532 26 6 -0.000000031 0.000000545 0.000000230 27 6 -0.000000219 0.000000360 -0.000000000 28 6 -0.000000232 0.000000496 0.000000123 29 6 -0.000000132 0.000000917 0.000000317 30 6 0.000000087 0.000001106 0.000000482 31 6 0.000000154 0.000000894 0.000000519 32 1 0.000001007 -0.000001137 0.000000102 33 1 0.000000927 0.000000160 0.000000658 34 1 -0.000000170 -0.000000138 -0.000000151 35 1 -0.000000044 0.000000930 0.000000390 36 1 0.000000052 0.000000277 0.000000146 37 1 0.000000140 -0.000000436 -0.000000127 38 1 0.000000040 -0.000001167 -0.000000497 39 1 -0.000000620 -0.000001354 -0.000000945 40 1 -0.000000529 -0.000000617 -0.000000587 41 1 -0.000000333 0.000000056 -0.000000193 42 1 -0.000000156 0.000001042 0.000000364 43 1 0.000000193 0.000001391 0.000000731 44 1 0.000000645 0.000000474 0.000000550 45 1 0.000000532 0.000000047 0.000000376 46 1 -0.000000815 0.000000539 -0.000000244 47 1 -0.000000800 0.000001044 -0.000000007 48 1 -0.000000690 0.000000998 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000609 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 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= 2.59D-11 DEPred=-8.92D-12 R=-2.91D+00 Trust test=-2.91D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.25555087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 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0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-8.866050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214485 5.090746 6 7 0 2.125433 10.941169 5.939222 7 7 0 2.681423 12.650970 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972367 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459925 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997224 11.884348 6.085025 33 1 0 0.802066 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070014 8.960849 37 1 0 -1.020647 6.776363 10.485665 38 1 0 0.630867 5.739852 11.979838 39 1 0 3.190876 4.948674 8.607874 40 1 0 1.513999 5.969803 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519393 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186280 6.195708 3.086686 1.350502 7 N 7.632996 5.326325 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179048 10 C 7.218843 5.844808 6.183271 4.074117 2.083198 11 C 6.596143 4.018789 5.280794 3.826973 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446305 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763326 8.012103 24 C 6.297185 9.316378 9.898750 5.606884 7.152291 25 C 4.981851 7.997038 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823517 4.796579 3.125392 33 H 6.777098 3.412555 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746237 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735642 5.795069 7.480428 40 H 4.926394 7.377040 7.952531 3.622063 5.632759 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445740 0.000000 9 N 9.194394 11.289735 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975604 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434906 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422620 2.970499 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743614 6.945641 3.172188 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261075 10.413469 6.486665 1.163211 9.126803 20 C 5.643302 7.882916 2.462904 5.393125 6.869465 21 C 6.555211 8.806958 3.732658 4.832392 7.736118 22 C 7.280492 9.532286 4.877856 3.510303 8.354864 23 C 7.206985 9.422753 5.089866 2.592215 8.190859 24 C 6.385360 8.562260 4.252120 3.510843 7.372989 25 C 5.552254 7.754806 2.871219 4.833503 6.672292 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151169 6.370486 9.683286 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262025 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207712 37 H 6.921963 9.124848 4.073549 5.635898 8.125340 38 H 8.110269 10.341105 5.835951 3.493201 9.152124 39 H 6.645816 8.713463 4.891962 3.494518 7.515343 40 H 5.142790 7.242317 2.525489 5.647383 6.241173 41 H 4.189127 4.576785 4.923737 10.699357 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094530 7.452685 14.704771 6.976026 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647805 6.985263 2.990132 9.638222 6.683542 47 H 6.642759 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394248 8.972032 8.928027 8.919940 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597903 6.599037 6.872933 25 C 7.414589 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470437 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645963 7.296857 6.939036 7.074732 7.214812 40 H 6.869194 5.155150 4.627059 4.613644 4.791241 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616151 11.491724 7.770021 32 H 6.777430 7.956295 7.073809 8.928122 7.173426 33 H 5.731556 7.623393 7.225590 11.307030 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712293 27 C 8.698163 9.605361 9.359125 8.136821 7.052814 28 C 10.081413 10.988582 10.717539 9.473052 8.413674 29 C 10.846760 11.853608 11.708625 10.518444 9.377632 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949170 8.401125 8.133660 7.370229 6.859696 33 H 9.105743 10.072907 10.137742 9.239359 8.180776 34 H 5.103189 5.998813 5.846319 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406127 42 H 11.923826 12.919570 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567337 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107325 4.917485 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197882 7.207480 33 H 3.174476 3.708097 4.121977 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340720 9.143889 10.514511 11.166435 10.527514 38 H 10.055695 10.629351 12.014939 12.850700 12.390314 39 H 8.144607 8.173947 9.455460 10.593029 10.578321 40 H 5.893406 6.117269 7.455127 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040860 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544519 5.215982 5.207847 37 H 9.150434 8.404533 9.278463 5.631534 6.818158 38 H 11.044728 9.156200 10.910986 7.022295 8.942662 39 H 9.441122 7.424186 9.518198 5.019139 8.084073 40 H 7.126791 6.495336 7.597725 2.752123 5.630496 41 H 3.369654 5.280613 4.270423 3.172605 4.523830 42 H 3.390749 7.979081 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085925 7.324328 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030630 7.107240 9.061300 8.306271 6.113491 45 H 4.832592 5.528739 7.345075 6.678541 4.606681 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545770 5.158428 48 H 6.702998 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669398772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000040 0.000000706 0.000000364 2 9 0.000000324 0.000001109 0.000000667 3 9 -0.000000448 0.000000331 -0.000000114 4 8 -0.000000129 -0.000000048 -0.000000126 5 7 0.000000722 -0.000000261 0.000000340 6 7 0.000000682 -0.000000499 0.000000254 7 7 0.000001120 -0.000000569 0.000000385 8 7 -0.000000111 0.000000053 -0.000000128 9 7 -0.000000372 -0.000002087 -0.000001113 10 6 0.000000953 -0.000000772 0.000000158 11 6 0.000000861 -0.000000069 0.000000532 12 6 0.000000538 0.000000212 0.000000338 13 6 -0.000000003 0.000000300 0.000000207 14 6 -0.000000167 0.000000638 0.000000166 15 6 -0.000000672 0.000000840 -0.000000012 16 6 -0.000000223 0.000000439 0.000000159 17 6 -0.000000074 0.000000292 0.000000073 18 6 -0.000000164 -0.000000018 -0.000000115 19 6 -0.000000618 -0.000001548 -0.000001200 20 6 -0.000000183 -0.000000467 -0.000000391 21 6 -0.000000030 -0.000000682 -0.000000200 22 6 0.000000042 -0.000001127 -0.000000562 23 6 -0.000000194 -0.000001366 -0.000000683 24 6 -0.000000466 -0.000001147 -0.000000571 25 6 -0.000000332 -0.000000744 -0.000000566 26 6 -0.000000013 0.000000521 0.000000227 27 6 -0.000000197 0.000000320 0.000000023 28 6 -0.000000287 0.000000562 0.000000032 29 6 -0.000000100 0.000000891 0.000000347 30 6 0.000000084 0.000001088 0.000000558 31 6 0.000000080 0.000000933 0.000000421 32 1 0.000001028 -0.000001150 0.000000110 33 1 0.000000915 0.000000203 0.000000614 34 1 -0.000000169 -0.000000137 -0.000000165 35 1 -0.000000027 0.000000949 0.000000395 36 1 0.000000001 0.000000285 0.000000131 37 1 0.000000106 -0.000000476 -0.000000123 38 1 -0.000000004 -0.000001178 -0.000000540 39 1 -0.000000644 -0.000001294 -0.000000964 40 1 -0.000000507 -0.000000591 -0.000000583 41 1 -0.000000336 0.000000040 -0.000000161 42 1 -0.000000157 0.000001041 0.000000372 43 1 0.000000205 0.000001389 0.000000731 44 1 0.000000644 0.000000469 0.000000615 45 1 0.000000542 0.000000052 0.000000321 46 1 -0.000000785 0.000000538 -0.000000230 47 1 -0.000000785 0.000001038 -0.000000016 48 1 -0.000000688 0.000000991 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000041 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= 7.37D-11 DEPred=-8.87D-12 R=-8.31D+00 Trust test=-8.31D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.26930753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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0.00000 0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.241212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979441 6.699204 2 9 0 -1.993399 10.817140 2.790045 3 9 0 2.391248 9.345354 -0.041548 4 8 0 1.083782 8.428268 4.480474 5 7 0 1.110925 11.214480 5.090746 6 7 0 2.125434 10.941163 5.939230 7 7 0 2.681449 12.650944 4.565648 8 7 0 -0.489315 7.380110 6.492301 9 7 0 3.766273 4.199845 11.972368 10 6 0 3.039742 11.827357 5.584468 11 6 0 1.459947 12.231500 4.281588 12 6 0 -0.109705 10.439036 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352522 8.344490 4.379652 15 6 0 -1.369711 7.119360 3.455903 16 6 0 -1.475292 7.895662 5.810219 17 6 0 -2.183648 7.277653 8.054276 18 6 0 -0.864023 7.030415 7.772158 19 6 0 2.981169 4.681895 11.262228 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110581 6.362913 10.063664 22 6 0 0.820024 5.787071 10.912863 23 6 0 2.016342 5.273749 10.389949 24 6 0 2.265941 5.345755 9.012315 25 6 0 1.325519 5.921003 8.171963 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188306 9.284856 1.974574 28 6 0 1.302950 9.709533 0.659560 29 6 0 0.339072 10.493221 0.044142 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997234 11.884325 6.085033 33 1 0 0.802097 12.631975 3.522949 34 1 0 0.898577 7.980672 5.330049 35 1 0 -2.210885 8.979400 4.143961 36 1 0 -2.733844 7.070003 8.960846 37 1 0 -1.020685 6.776286 10.485658 38 1 0 0.630834 5.739785 11.979829 39 1 0 3.190916 4.948761 8.607885 40 1 0 1.514035 5.969880 7.105406 41 1 0 1.960963 8.672110 2.421670 42 1 0 0.462180 10.806222 -0.986533 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941683 11.087888 4.836111 45 1 0 -0.251796 10.115169 6.146514 46 1 0 -0.489985 6.497030 3.635539 47 1 0 -2.265068 6.519403 3.637536 48 1 0 -1.371450 7.427344 2.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927374 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446991 3.884319 5.610107 2.852393 0.000000 6 N 5.938585 5.186284 6.195722 3.086690 1.350502 7 N 7.633009 5.326331 5.677799 4.515616 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384919 9 N 9.349231 12.699507 13.141581 9.011315 10.179032 10 C 7.218851 5.844814 6.183279 4.074112 2.083198 11 C 6.596158 4.018795 5.280783 3.826961 1.345691 12 C 4.088706 3.015402 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848515 15 C 3.715539 3.808665 5.597501 2.963548 5.059276 16 C 1.737233 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346361 9.526145 4.977155 5.927506 18 C 2.543228 6.358950 8.775520 4.072238 5.347597 19 C 8.188873 11.582981 12.242190 7.976689 9.179306 20 C 3.982869 7.642692 9.472002 4.748936 6.060293 21 C 4.699278 8.734454 10.829101 6.071590 7.054055 22 C 6.073834 9.959775 11.624510 6.958528 7.964824 23 C 6.764683 10.225740 11.204225 6.763324 8.012092 24 C 6.297187 9.316367 9.898734 5.606868 7.152251 25 C 4.981854 7.997025 8.962350 4.468993 6.128690 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931762 2.343705 3.610220 4.799928 4.715116 31 C 5.611392 1.354436 4.068842 3.688089 3.682703 32 H 8.006543 6.919791 6.823530 4.796576 3.125392 33 H 6.777117 3.412561 5.102246 4.320573 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249596 35 H 2.845804 2.292963 6.231536 3.357353 4.114172 36 H 2.448624 7.257279 10.605984 6.040935 6.851031 37 H 4.423465 8.746264 11.360610 6.574196 7.303862 38 H 6.770121 10.822120 12.673307 7.979563 8.812618 39 H 7.122451 9.755115 9.735615 5.795041 7.480365 40 H 4.926399 7.377017 7.952502 3.622024 5.632689 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877506 4.504722 2.597775 5.994098 6.125427 43 H 7.374143 2.555514 4.510065 5.769501 5.444256 44 H 4.150822 2.316420 6.159254 3.361929 2.072212 45 H 3.497270 3.846015 6.772769 2.721230 2.044538 46 H 4.208524 4.651717 5.471328 2.630654 5.189882 47 H 3.463539 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467547 4.882060 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445730 0.000000 9 N 9.194372 11.289704 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975573 0.000000 11 C 2.203547 1.322380 5.676518 11.356704 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298020 4.422615 2.970498 10.011732 4.295823 14 C 4.612069 5.903648 2.477588 10.051342 5.733579 15 C 5.743617 6.945635 3.172192 10.364945 6.792592 16 C 4.717728 6.437403 1.305059 8.894107 5.991221 17 C 6.038453 8.044374 2.306735 7.760535 7.354153 18 C 5.252660 7.378512 1.378669 6.862472 6.560185 19 C 8.261055 10.413441 6.486665 1.163211 9.126775 20 C 5.643293 7.882907 2.462904 5.393126 6.869453 21 C 6.555234 8.806983 3.732662 4.832391 7.736142 22 C 7.280507 9.532303 4.877859 3.510302 8.354879 23 C 7.206968 9.422731 5.089866 2.592215 8.190835 24 C 6.385310 8.562201 4.252118 3.510843 7.372928 25 C 5.552204 7.754751 2.871215 4.833503 6.672234 26 C 4.023643 4.382609 4.427036 11.345402 4.659533 27 C 4.397733 4.502631 5.181923 11.509089 4.787844 28 C 5.483458 5.080323 6.531408 12.822022 5.635277 29 C 6.176067 5.530507 7.208081 13.915274 6.306247 30 C 5.916410 5.428754 6.690540 13.790250 6.208804 31 C 4.909165 4.873858 5.366007 12.571993 5.434687 32 H 2.101058 2.151169 6.370474 9.683248 1.081943 33 H 3.232411 2.149312 6.169836 12.299587 3.147114 34 H 3.262023 5.057113 1.907288 8.163255 4.409797 35 H 5.086765 6.131312 3.322083 10.947809 6.144510 36 H 6.908592 8.932529 3.350790 7.717422 8.207719 37 H 6.922014 9.124907 4.073556 5.635896 8.125395 38 H 8.110302 10.341143 5.835955 3.493201 9.152159 39 H 6.645740 8.713373 4.891958 3.494518 7.515251 40 H 5.142707 7.242227 2.525482 5.647382 6.241080 41 H 4.189138 4.576774 4.923734 10.699352 4.595937 42 H 7.123961 6.257385 8.281095 14.916245 7.131941 43 H 6.713338 6.094536 7.452685 14.704767 6.976035 44 H 3.262761 3.955171 4.085978 10.978895 4.118082 45 H 2.525164 4.187268 2.767044 9.223693 3.752560 46 H 5.647808 6.985253 2.990137 9.638231 6.683539 47 H 6.642761 7.932541 3.470417 10.546414 7.752801 48 H 6.086725 6.954824 4.179230 11.326940 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392896 1.554160 0.000000 14 C 4.798796 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214539 4.789574 4.817727 3.915581 4.672536 18 C 6.681034 4.387801 4.270131 3.670767 4.346688 19 C 10.394228 8.972026 8.928023 8.919940 9.263374 20 C 7.400214 5.369016 5.282798 4.933538 5.478287 21 C 8.386852 6.411914 6.528341 6.146305 6.769057 22 C 9.268979 7.492025 7.594926 7.344603 7.885188 23 C 9.275341 7.683391 7.629001 7.543366 7.934270 24 C 8.393026 6.839666 6.597889 6.599034 6.872944 25 C 7.414544 5.641171 5.342674 5.237061 5.562512 26 C 3.319218 2.518462 1.525002 2.538021 2.997933 27 C 3.752174 3.588007 2.534612 3.622774 3.664309 28 C 4.416339 4.729798 3.809706 4.770110 4.655281 29 C 4.715286 5.090103 4.354547 5.125932 5.093426 30 C 4.372146 4.400193 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220243 6.637669 7.643384 33 H 1.081055 2.858711 3.601430 4.874305 5.925383 34 H 4.414063 2.665860 1.923667 2.470438 3.065846 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131691 5.747494 5.877020 4.951738 5.671658 37 H 8.625739 6.564975 6.820705 6.312899 7.046771 38 H 10.104094 8.352792 8.556485 8.275318 8.863562 39 H 8.645889 7.296816 6.939011 7.074727 7.214828 40 H 6.869117 5.155100 4.627027 4.613638 4.791260 41 H 4.047167 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056732 43 H 5.013520 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091286 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722664 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406290 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290466 6.763032 27 C 4.872041 7.236140 6.550309 10.519606 7.365542 28 C 6.126830 8.529492 7.903322 11.853696 8.745299 29 C 6.579276 8.992566 8.553403 12.907270 9.546596 30 C 5.875445 8.224445 7.967943 12.730926 9.097448 31 C 4.534338 6.862814 6.616153 11.491721 7.770022 32 H 6.777426 7.956296 7.073801 8.928087 7.173411 33 H 5.731559 7.623409 7.225594 11.307013 8.092834 34 H 2.423436 4.173219 3.158108 7.099990 3.772101 35 H 2.119435 4.264651 4.333174 9.802841 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583052 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675957 3.408616 40 H 3.784471 4.035280 2.687834 4.592445 2.152612 41 H 4.888044 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379931 5.139743 5.008942 9.885367 6.130800 45 H 2.556609 3.927227 3.540234 8.132838 4.485810 46 H 2.766990 4.796155 4.187603 8.573798 5.083959 47 H 2.690425 4.482094 4.395357 9.435855 5.582046 48 H 3.436361 5.706848 5.403199 10.241529 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077383 9.031161 7.922436 6.712278 27 C 8.698174 9.605370 9.359122 8.136806 7.052798 28 C 10.081424 10.988591 10.717536 9.473036 8.413659 29 C 10.846772 11.853617 11.708623 10.518429 9.377618 30 C 10.332342 11.439343 11.457360 10.361720 9.131675 31 C 8.978989 10.109992 10.189820 9.146859 7.884978 32 H 7.949191 8.401138 8.133631 7.370160 6.859632 33 H 9.105771 10.072926 10.137730 9.239317 8.180736 34 H 5.103201 5.998822 5.846317 4.729858 3.535674 35 H 6.804423 8.074367 8.403194 7.546272 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147014 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662874 7.388792 6.406110 42 H 11.923837 12.919579 12.745510 11.534609 10.415793 43 H 11.065139 12.224337 12.325102 11.275014 10.012252 44 H 7.095311 8.254040 8.567336 7.791125 6.554755 45 H 5.426181 6.526815 6.825726 6.107301 4.917458 46 H 6.440708 7.428297 7.307540 6.150633 4.920061 47 H 6.779486 7.936276 8.091799 7.127113 5.814758 48 H 7.831960 8.934998 8.935018 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627698 5.616332 6.436198 7.197894 7.207491 33 H 3.174463 3.708075 4.121956 4.109837 3.623773 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106801 36 H 7.302186 8.312451 9.600738 10.033387 9.220700 37 H 8.340745 9.143911 10.514533 11.166458 10.527539 38 H 10.055712 10.629366 12.014954 12.850716 12.390331 39 H 8.144582 8.173921 9.455434 10.593004 10.578297 40 H 5.893376 6.117238 7.455098 8.467739 8.313723 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653415 4.731938 5.436452 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471675 0.000000 33 H 3.117143 4.163190 0.000000 34 H 4.434957 5.040852 4.990946 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860978 8.761017 8.544539 5.215984 5.207847 37 H 9.150459 8.404587 9.278520 5.631555 6.818167 38 H 11.044745 9.156236 10.911023 7.022310 8.942668 39 H 9.441099 7.424082 9.518130 5.019115 8.084066 40 H 7.126765 6.495237 7.597655 2.752084 5.630489 41 H 3.369654 5.280620 4.270399 3.172604 4.523829 42 H 3.390749 7.979095 4.876919 6.933497 6.066673 43 H 2.136507 7.995588 4.120276 6.556898 4.579150 44 H 2.813146 5.156260 2.673830 3.644904 2.556495 45 H 4.109435 4.603036 3.785246 2.558525 3.022949 46 H 4.246890 7.426850 6.270542 2.645876 3.063030 47 H 4.426081 8.601689 6.839895 3.874087 2.512168 48 H 3.062226 7.887438 5.749497 3.741720 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712196 2.456501 0.000000 39 H 6.302938 4.960188 4.306941 0.000000 40 H 4.764180 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804105 10.085939 7.324300 5.425788 42 H 11.096137 12.249507 13.922060 11.567571 9.485572 43 H 9.734727 11.177380 13.144239 11.543602 9.235702 44 H 6.030645 7.107287 9.061331 8.306235 6.113449 45 H 4.832605 5.528788 7.345107 6.678502 4.606632 46 H 5.807073 6.876318 8.453214 6.377334 4.041529 47 H 5.372201 6.965002 8.864982 7.545796 5.158460 48 H 6.702993 8.111935 9.924032 8.087230 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566528 7.201921 6.089776 1.771802 0.000000 46 H 3.494510 6.390564 6.054323 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128206 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672033480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000019 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3596 1034. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000026 0.000000740 0.000000263 2 9 0.000000308 0.000001099 0.000000683 3 9 -0.000000458 0.000000350 -0.000000122 4 8 -0.000000154 -0.000000050 -0.000000102 5 7 0.000000624 -0.000000042 0.000000320 6 7 0.000000883 -0.000000703 0.000000160 7 7 0.000000946 -0.000000506 0.000000451 8 7 -0.000000273 0.000000081 -0.000000092 9 7 -0.000000438 -0.000002038 -0.000001172 10 6 0.000000943 -0.000000747 0.000000232 11 6 0.000001041 -0.000000119 0.000000423 12 6 0.000000411 0.000000114 0.000000418 13 6 0.000000056 0.000000360 0.000000103 14 6 -0.000000198 0.000000694 0.000000213 15 6 -0.000000611 0.000000782 -0.000000034 16 6 -0.000000047 0.000000460 0.000000078 17 6 -0.000000002 0.000000265 0.000000123 18 6 -0.000000131 -0.000000085 -0.000000044 19 6 -0.000000187 -0.000001845 -0.000000810 20 6 -0.000000194 -0.000000492 -0.000000245 21 6 -0.000000056 -0.000000607 -0.000000384 22 6 -0.000000186 -0.000000991 -0.000000497 23 6 -0.000000381 -0.000001255 -0.000000780 24 6 -0.000000454 -0.000001137 -0.000000928 25 6 -0.000000430 -0.000000740 -0.000000563 26 6 -0.000000039 0.000000548 0.000000218 27 6 -0.000000236 0.000000367 0.000000013 28 6 -0.000000227 0.000000487 0.000000137 29 6 -0.000000139 0.000000923 0.000000309 30 6 0.000000083 0.000001106 0.000000485 31 6 0.000000172 0.000000878 0.000000540 32 1 0.000001016 -0.000001134 0.000000106 33 1 0.000000910 0.000000170 0.000000641 34 1 -0.000000171 -0.000000144 -0.000000143 35 1 -0.000000043 0.000000927 0.000000387 36 1 0.000000057 0.000000278 0.000000151 37 1 0.000000151 -0.000000435 -0.000000132 38 1 0.000000042 -0.000001166 -0.000000474 39 1 -0.000000603 -0.000001366 -0.000000949 40 1 -0.000000535 -0.000000619 -0.000000574 41 1 -0.000000334 0.000000059 -0.000000197 42 1 -0.000000155 0.000001043 0.000000360 43 1 0.000000191 0.000001393 0.000000729 44 1 0.000000652 0.000000471 0.000000548 45 1 0.000000535 0.000000048 0.000000363 46 1 -0.000000819 0.000000540 -0.000000246 47 1 -0.000000802 0.000001042 -0.000000008 48 1 -0.000000690 0.000000998 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000040 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= -1.00D-10 DEPred=-1.24D-11 R= 8.10D+00 Trust test= 8.10D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.28888983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425215D-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 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 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 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.273737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125433 10.941169 5.939221 7 7 0 2.681423 12.650971 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972367 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459924 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369698 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681879 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110560 6.362953 10.063669 22 6 0 0.820042 5.787107 10.912868 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345703 9.012308 25 6 0 1.325498 5.920956 8.171956 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099960 32 1 0 3.997224 11.884349 6.085024 33 1 0 0.802066 12.631994 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070014 8.960849 37 1 0 -1.020646 6.776364 10.485665 38 1 0 0.630867 5.739853 11.979838 39 1 0 3.190875 4.948673 8.607874 40 1 0 1.513999 5.969802 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941690 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497024 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938580 5.186279 6.195708 3.086686 1.350502 7 N 7.632996 5.326324 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179049 10 C 7.218844 5.844808 6.183271 4.074117 2.083198 11 C 6.596143 4.018789 5.280794 3.826974 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927498 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316378 9.898750 5.606885 7.152292 25 C 4.981851 7.997038 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006539 6.919785 6.823517 4.796579 3.125392 33 H 6.777098 3.412554 5.102272 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746237 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735642 5.795069 7.480429 40 H 4.926394 7.377040 7.952531 3.622064 5.632760 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444251 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497258 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194395 11.289736 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975605 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261076 10.413470 6.486665 1.163211 9.126804 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555212 8.806958 3.732658 4.832392 7.736118 22 C 7.280492 9.532286 4.877856 3.510303 8.354864 23 C 7.206986 9.422754 5.089866 2.592215 8.190860 24 C 6.385361 8.562261 4.252120 3.510843 7.372990 25 C 5.552255 7.754807 2.871219 4.833503 6.672293 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502638 5.181924 11.509094 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176055 5.530508 7.208082 13.915279 6.306237 30 C 5.916400 5.428751 6.690540 13.790254 6.208795 31 C 4.909157 4.873855 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370487 9.683287 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908588 8.932517 3.350790 7.717418 8.207713 37 H 6.921963 9.124848 4.073549 5.635898 8.125340 38 H 8.110269 10.341105 5.835951 3.493201 9.152124 39 H 6.645817 8.713465 4.891962 3.494518 7.515345 40 H 5.142791 7.242318 2.525489 5.647383 6.241174 41 H 4.189126 4.576786 4.923737 10.699357 4.595934 42 H 7.123948 6.257384 8.281096 14.916249 7.131931 43 H 6.713329 6.094529 7.452685 14.704771 6.976026 44 H 3.262763 3.955167 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223698 3.752561 46 H 5.647805 6.985264 2.990132 9.638222 6.683543 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394249 8.972032 8.928026 8.919940 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594915 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393074 6.839691 6.597904 6.599037 6.872933 25 C 7.414590 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470438 3.065843 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820678 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645964 7.296858 6.939036 7.074732 7.214812 40 H 6.869195 5.155150 4.627060 4.613644 4.791240 41 H 4.047182 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178995 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956296 7.073809 8.928123 7.173427 33 H 5.731556 7.623393 7.225591 11.307031 8.092837 34 H 2.423436 4.173218 3.158108 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712294 27 C 8.698163 9.605361 9.359125 8.136822 7.052814 28 C 10.081413 10.988582 10.717539 9.473052 8.413674 29 C 10.846760 11.853608 11.708625 10.518444 9.377633 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949171 8.401126 8.133662 7.370230 6.859697 33 H 9.105743 10.072907 10.137743 9.239360 8.180777 34 H 5.103189 5.998813 5.846319 4.729873 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406128 42 H 11.923826 12.919570 12.745512 11.534624 10.415808 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567337 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440711 7.428297 7.307532 6.150617 4.920045 47 H 6.779496 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197881 7.207479 33 H 3.174476 3.708097 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340720 9.143888 10.514511 11.166435 10.527514 38 H 10.055695 10.629350 12.014938 12.850700 12.390314 39 H 8.144607 8.173948 9.455460 10.593030 10.578321 40 H 5.893406 6.117270 7.455127 8.467766 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544519 5.215982 5.207847 37 H 9.150434 8.404533 9.278462 5.631533 6.818158 38 H 11.044728 9.156201 10.910986 7.022295 8.942662 39 H 9.441122 7.424188 9.518199 5.019139 8.084073 40 H 7.126791 6.495338 7.597726 2.752123 5.630496 41 H 3.369654 5.280614 4.270424 3.172605 4.523830 42 H 3.390749 7.979080 4.876935 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673822 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270557 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085925 7.324329 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144221 11.543624 9.235725 44 H 6.030630 7.107240 9.061300 8.306272 6.113491 45 H 4.832592 5.528739 7.345074 6.678542 4.606682 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545770 5.158427 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869987 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669233817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2036 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2129 321. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000054 0.000000726 0.000000383 2 9 0.000000323 0.000001110 0.000000663 3 9 -0.000000441 0.000000327 -0.000000116 4 8 -0.000000145 -0.000000046 -0.000000112 5 7 0.000000905 -0.000000329 0.000000474 6 7 0.000000473 -0.000000402 0.000000063 7 7 0.000001289 -0.000000423 0.000000324 8 7 -0.000000173 0.000000042 -0.000000045 9 7 -0.000000447 -0.000002042 -0.000001181 10 6 0.000000948 -0.000000900 0.000000273 11 6 0.000000607 -0.000000244 0.000000583 12 6 0.000000643 0.000000321 0.000000347 13 6 -0.000000002 0.000000306 0.000000222 14 6 -0.000000175 0.000000633 0.000000119 15 6 -0.000000678 0.000000846 -0.000000016 16 6 -0.000000087 0.000000384 0.000000238 17 6 -0.000000041 0.000000274 0.000000110 18 6 -0.000000099 0.000000023 -0.000000289 19 6 -0.000000304 -0.000001738 -0.000000915 20 6 -0.000000196 -0.000000471 -0.000000396 21 6 -0.000000049 -0.000000665 -0.000000266 22 6 -0.000000123 -0.000001058 -0.000000497 23 6 -0.000000297 -0.000001304 -0.000000789 24 6 -0.000000453 -0.000001123 -0.000000757 25 6 -0.000000405 -0.000000704 -0.000000578 26 6 -0.000000022 0.000000512 0.000000232 27 6 -0.000000202 0.000000316 0.000000035 28 6 -0.000000296 0.000000576 0.000000013 29 6 -0.000000105 0.000000892 0.000000353 30 6 0.000000083 0.000001083 0.000000574 31 6 0.000000088 0.000000932 0.000000398 32 1 0.000001063 -0.000001132 0.000000108 33 1 0.000000922 0.000000237 0.000000588 34 1 -0.000000170 -0.000000133 -0.000000182 35 1 -0.000000036 0.000000955 0.000000394 36 1 -0.000000012 0.000000287 0.000000124 37 1 0.000000120 -0.000000488 -0.000000114 38 1 0.000000013 -0.000001192 -0.000000499 39 1 -0.000000605 -0.000001314 -0.000000951 40 1 -0.000000498 -0.000000599 -0.000000549 41 1 -0.000000333 0.000000036 -0.000000158 42 1 -0.000000156 0.000001040 0.000000374 43 1 0.000000209 0.000001387 0.000000731 44 1 0.000000641 0.000000448 0.000000627 45 1 0.000000533 0.000000052 0.000000288 46 1 -0.000000780 0.000000537 -0.000000226 47 1 -0.000000788 0.000001035 -0.000000015 48 1 -0.000000688 0.000000989 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000046 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= 6.05D-11 DEPred=-1.27D-11 R=-4.75D+00 Trust test=-4.75D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.95757043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14157 D30 0.92938 -0.00000 0.00000 -0.00001 -0.00001 0.92937 D31 3.04390 -0.00000 0.00000 -0.00001 -0.00001 3.04389 D32 -1.12513 -0.00000 0.00000 -0.00001 -0.00001 -1.12514 D33 3.05776 -0.00000 0.00000 -0.00001 -0.00001 3.05776 D34 -1.11090 -0.00000 0.00000 -0.00000 -0.00000 -1.11091 D35 1.00325 -0.00000 0.00000 -0.00000 -0.00000 1.00325 D36 -1.13861 -0.00000 0.00000 -0.00001 -0.00001 -1.13861 D37 0.97591 -0.00000 0.00000 -0.00000 -0.00000 0.97591 D38 3.09006 0.00000 0.00000 -0.00000 -0.00000 3.09006 D39 -1.05801 0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 -0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 0.00000 0.00000 -0.00000 -0.00000 3.11580 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 0.00000 0.00000 -0.00000 -0.00000 1.02639 D45 1.00835 -0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D47 -1.08106 -0.00000 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0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.487400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979439 6.699204 2 9 0 -1.993399 10.817141 2.790044 3 9 0 2.391246 9.345353 -0.041549 4 8 0 1.083781 8.428268 4.480473 5 7 0 1.110926 11.214478 5.090747 6 7 0 2.125434 10.941161 5.939233 7 7 0 2.681453 12.650940 4.565650 8 7 0 -0.489315 7.380111 6.492300 9 7 0 3.766275 4.199850 11.972369 10 6 0 3.039744 11.827353 5.584471 11 6 0 1.459951 12.231497 4.281589 12 6 0 -0.109706 10.439036 5.114133 13 6 0 -0.053206 9.196323 4.182530 14 6 0 -1.352523 8.344490 4.379651 15 6 0 -1.369713 7.119361 3.455902 16 6 0 -1.475292 7.895662 5.810219 17 6 0 -2.183648 7.277651 8.054275 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981170 4.681899 11.262229 20 6 0 0.123649 6.433704 8.681931 21 6 0 -0.110582 6.362911 10.063663 22 6 0 0.820023 5.787070 10.912862 23 6 0 2.016343 5.273752 10.389949 24 6 0 2.265943 5.345760 9.012315 25 6 0 1.325520 5.921007 8.171963 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188305 9.284856 1.974574 28 6 0 1.302949 9.709532 0.659560 29 6 0 0.339071 10.493221 0.044142 30 6 0 -0.779467 10.860590 0.785691 31 6 0 -0.891988 10.436125 2.099960 32 1 0 3.997235 11.884320 6.085037 33 1 0 0.802102 12.631973 3.522949 34 1 0 0.898576 7.980672 5.330048 35 1 0 -2.210886 8.979401 4.143961 36 1 0 -2.733845 7.070000 8.960845 37 1 0 -1.020688 6.776282 10.485657 38 1 0 0.630832 5.739782 11.979828 39 1 0 3.190919 4.948769 8.607886 40 1 0 1.514038 5.969885 7.105406 41 1 0 1.960962 8.672110 2.421670 42 1 0 0.462179 10.806222 -0.986533 43 1 0 -1.566011 11.471829 0.357068 44 1 0 -0.941682 11.087889 4.836110 45 1 0 -0.251797 10.115169 6.146513 46 1 0 -0.489987 6.497030 3.635538 47 1 0 -2.265069 6.519404 3.637536 48 1 0 -1.371452 7.427345 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927375 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446992 3.884321 5.610108 2.852392 0.000000 6 N 5.938584 5.186285 6.195725 3.086689 1.350502 7 N 7.633011 5.326334 5.677799 4.515614 2.192191 8 N 2.556053 5.270877 7.406146 2.760564 4.384917 9 N 9.349232 12.699507 13.141580 9.011315 10.179028 10 C 7.218851 5.844816 6.183281 4.074110 2.083198 11 C 6.596160 4.018798 5.280782 3.826959 1.345691 12 C 4.088708 3.015403 5.833692 2.422628 1.446305 13 C 4.036807 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715538 3.808665 5.597501 2.963548 5.059276 16 C 1.737234 4.233784 7.162047 2.932703 4.268572 17 C 1.714640 6.346362 9.526145 4.977155 5.927506 18 C 2.543228 6.358950 8.775519 4.072238 5.347596 19 C 8.188874 11.582981 12.242190 7.976689 9.179302 20 C 3.982869 7.642692 9.472001 4.748935 6.060291 21 C 4.699278 8.734455 10.829101 6.071591 7.054054 22 C 6.073834 9.959776 11.624511 6.958528 7.964823 23 C 6.764683 10.225740 11.204225 6.763324 8.012088 24 C 6.297188 9.316366 9.898733 5.606867 7.152245 25 C 4.981854 7.997025 8.962349 4.468992 6.128685 26 C 5.267955 2.374889 3.627073 2.359807 3.018256 27 C 6.424967 3.624380 2.348506 2.650321 3.666056 28 C 7.595395 4.078195 1.344831 4.035970 4.683712 29 C 7.844044 3.617364 2.352948 4.949713 5.155987 30 C 6.931762 2.343705 3.610220 4.799927 4.715117 31 C 5.611393 1.354436 4.068842 3.688089 3.682704 32 H 8.006543 6.919794 6.823533 4.796575 3.125392 33 H 6.777120 3.412564 5.102244 4.320571 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249594 35 H 2.845805 2.292963 6.231536 3.357353 4.114172 36 H 2.448624 7.257280 10.605984 6.040935 6.851031 37 H 4.423465 8.746265 11.360611 6.574198 7.303863 38 H 6.770121 10.822121 12.673307 7.979564 8.812618 39 H 7.122452 9.755113 9.735613 5.795039 7.480358 40 H 4.926399 7.377015 7.952500 3.622021 5.632682 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877506 4.504722 2.597775 5.994098 6.125429 43 H 7.374144 2.555514 4.510065 5.769501 5.444258 44 H 4.150825 2.316420 6.159254 3.361929 2.072213 45 H 3.497271 3.846014 6.772770 2.721230 2.044538 46 H 4.208523 4.651716 5.471327 2.630654 5.189882 47 H 3.463537 4.388917 6.572894 3.945771 5.962625 48 H 4.611338 3.467546 4.882060 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452401 6.445727 0.000000 9 N 9.194366 11.289697 7.632513 0.000000 10 C 1.321800 1.358184 5.749467 9.975565 0.000000 11 C 2.203547 1.322380 5.676517 11.356698 2.087242 12 C 2.434906 3.603320 3.376459 10.049183 3.473855 13 C 3.298020 4.422615 2.970498 10.011732 4.295823 14 C 4.612068 5.903648 2.477588 10.051343 5.733578 15 C 5.743617 6.945635 3.172193 10.364947 6.792591 16 C 4.717726 6.437403 1.305059 8.894108 5.991219 17 C 6.038452 8.044374 2.306735 7.760535 7.354151 18 C 5.252657 7.378510 1.378669 6.862473 6.560182 19 C 8.261049 10.413434 6.486666 1.163211 9.126767 20 C 5.643289 7.882903 2.462904 5.393126 6.869448 21 C 6.555232 8.806981 3.732662 4.832392 7.736139 22 C 7.280504 9.532299 4.877859 3.510303 8.354874 23 C 7.206962 9.422725 5.089866 2.592215 8.190828 24 C 6.385303 8.562192 4.252118 3.510844 7.372918 25 C 5.552197 7.754743 2.871215 4.833503 6.672226 26 C 4.023645 4.382610 4.427036 11.345402 4.659534 27 C 4.397735 4.502631 5.181922 11.509089 4.787846 28 C 5.483460 5.080324 6.531407 12.822021 5.635279 29 C 6.176070 5.530510 7.208081 13.915274 6.306250 30 C 5.916412 5.428758 6.690540 13.790250 6.208807 31 C 4.909166 4.873861 5.366007 12.571993 5.434689 32 H 2.101058 2.151169 6.370470 9.683238 1.081943 33 H 3.232411 2.149312 6.169835 12.299582 3.147114 34 H 3.262021 5.057110 1.907288 8.163255 4.409794 35 H 5.086764 6.131313 3.322083 10.947810 6.144510 36 H 6.908590 8.932529 3.350790 7.717422 8.207718 37 H 6.922014 9.124907 4.073556 5.635897 8.125395 38 H 8.110300 10.341141 5.835955 3.493201 9.152157 39 H 6.645730 8.713362 4.891958 3.494518 7.515238 40 H 5.142698 7.242217 2.525482 5.647382 6.241069 41 H 4.189140 4.576773 4.923734 10.699351 4.595937 42 H 7.123963 6.257387 8.281095 14.916244 7.131945 43 H 6.713340 6.094540 7.452685 14.704767 6.976039 44 H 3.262760 3.955171 4.085979 10.978895 4.118082 45 H 2.525164 4.187268 2.767044 9.223693 3.752559 46 H 5.647807 6.985252 2.990138 9.638234 6.683537 47 H 6.642760 7.932541 3.470418 10.546416 7.752800 48 H 6.086725 6.954824 4.179230 11.326942 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392896 1.554160 0.000000 14 C 4.798796 2.543851 1.566110 0.000000 15 C 5.901075 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969532 2.522582 1.504341 2.481249 17 C 7.214539 4.789576 4.817728 3.915581 4.672535 18 C 6.681033 4.387801 4.270131 3.670767 4.346688 19 C 10.394223 8.972025 8.928023 8.919941 9.263376 20 C 7.400211 5.369016 5.282798 4.933538 5.478288 21 C 8.386851 6.411915 6.528342 6.146305 6.769057 22 C 9.268977 7.492026 7.594926 7.344603 7.885189 23 C 9.275337 7.683390 7.629001 7.543366 7.934271 24 C 8.393020 6.839664 6.597887 6.599034 6.872946 25 C 7.414538 5.641169 5.342673 5.237061 5.562514 26 C 3.319218 2.518462 1.525002 2.538021 2.997933 27 C 3.752173 3.588007 2.534612 3.622774 3.664309 28 C 4.416339 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093425 30 C 4.372148 4.400193 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614930 32 H 3.132215 4.460769 5.220242 6.637668 7.643383 33 H 1.081055 2.858711 3.601429 4.874305 5.925383 34 H 4.414060 2.665860 1.923667 2.470438 3.065846 35 H 4.906131 2.736189 2.168900 1.093366 2.154240 36 H 8.131692 5.747496 5.877021 4.951738 5.671657 37 H 8.625741 6.564977 6.820706 6.312899 7.046770 38 H 10.104093 8.352794 8.556486 8.275318 8.863562 39 H 8.645880 7.296813 6.939009 7.074727 7.214830 40 H 6.869109 5.155097 4.627025 4.613638 4.791262 41 H 4.047166 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013522 5.081058 4.701135 5.099706 5.346521 44 H 2.717200 1.091096 2.189653 2.811296 4.223435 45 H 3.299525 1.091278 2.177372 2.732892 4.178994 46 H 6.091285 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028530 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290466 6.763032 27 C 4.872041 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529492 7.903322 11.853696 8.745299 29 C 6.579276 8.992566 8.553403 12.907270 9.546596 30 C 5.875445 8.224445 7.967943 12.730925 9.097448 31 C 4.534338 6.862814 6.616153 11.491721 7.770022 32 H 6.777423 7.956294 7.073797 8.928077 7.173405 33 H 5.731559 7.623410 7.225594 11.307010 8.092832 34 H 2.423436 4.173219 3.158108 7.099990 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940738 37 H 4.829016 2.741434 2.729872 4.583053 2.163398 38 H 6.866415 5.069152 4.648098 2.675473 3.408062 39 H 6.187459 5.883550 4.634032 2.675958 3.408616 40 H 3.784471 4.035280 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269244 9.752850 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521814 8.787469 8.671938 13.627272 9.876285 44 H 3.379933 5.139745 5.008943 9.885367 6.130800 45 H 2.556609 3.927228 3.540234 8.132838 4.485810 46 H 2.766990 4.796155 4.187604 8.573800 5.083960 47 H 2.690425 4.482093 4.395357 9.435857 5.582047 48 H 3.436361 5.706848 5.403199 10.241531 6.526186 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077383 9.031160 7.922435 6.712277 27 C 8.698175 9.605370 9.359121 8.136804 7.052796 28 C 10.081424 10.988591 10.717535 9.473035 8.413658 29 C 10.846772 11.853618 11.708622 10.518428 9.377617 30 C 10.332342 11.439343 11.457360 10.361719 9.131674 31 C 8.978989 10.109992 10.189819 9.146858 7.884976 32 H 7.949187 8.401132 8.133622 7.370148 6.859622 33 H 9.105772 10.072926 10.137726 9.239311 8.180731 34 H 5.103201 5.998822 5.846317 4.729857 3.535672 35 H 6.804423 8.074367 8.403194 7.546272 6.171284 36 H 2.932182 4.252794 5.275711 5.289002 4.291966 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247652 9.040218 8.662874 7.388790 6.406108 42 H 11.923838 12.919580 12.745509 11.534608 10.415792 43 H 11.065140 12.224338 12.325102 11.275012 10.012251 44 H 7.095313 8.254041 8.567335 7.791123 6.554753 45 H 5.426182 6.526816 6.825726 6.107299 4.917456 46 H 6.440709 7.428298 7.307542 6.150635 4.920063 47 H 6.779485 7.936277 8.091800 7.127115 5.814761 48 H 7.831960 8.934999 8.935019 7.822224 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627700 5.616333 6.436201 7.197898 7.207494 33 H 3.174462 3.708073 4.121954 4.109837 3.623774 34 H 3.195852 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302187 8.312451 9.600738 10.033387 9.220700 37 H 8.340746 9.143912 10.514534 11.166459 10.527540 38 H 10.055713 10.629367 12.014955 12.850717 12.390332 39 H 8.144580 8.173919 9.455432 10.593003 10.578296 40 H 5.893374 6.117236 7.455096 8.467737 8.313721 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745720 3.997020 4.937794 4.995690 4.060034 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653415 4.731938 5.436451 5.219778 47 H 4.007327 4.726411 5.637022 5.956950 5.402400 48 H 2.666401 3.192199 3.926335 4.232135 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471678 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040849 4.990944 0.000000 35 H 2.835397 7.123699 4.775462 3.474625 0.000000 36 H 7.860978 8.761015 8.544541 5.215984 5.207847 37 H 9.150461 8.404585 9.278523 5.631556 6.818167 38 H 11.044746 9.156231 10.911024 7.022311 8.942668 39 H 9.441097 7.424067 9.518123 5.019113 8.084066 40 H 7.126763 6.495225 7.597648 2.752081 5.630488 41 H 3.369654 5.280621 4.270397 3.172604 4.523829 42 H 3.390749 7.979099 4.876919 6.933497 6.066673 43 H 2.136507 7.995592 4.120279 6.556898 4.579151 44 H 2.813146 5.156260 2.673830 3.644904 2.556496 45 H 4.109435 4.603036 3.785247 2.558526 3.022948 46 H 4.246889 7.426849 6.270542 2.645877 3.063030 47 H 4.426081 8.601688 6.839895 3.874088 2.512168 48 H 3.062225 7.887438 5.749497 3.741720 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712196 2.456501 0.000000 39 H 6.302939 4.960188 4.306942 0.000000 40 H 4.764180 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804106 10.085940 7.324298 5.425785 42 H 11.096137 12.249508 13.922061 11.567569 9.485570 43 H 9.734727 11.177381 13.144240 11.543600 9.235700 44 H 6.030648 7.107290 9.061333 8.306232 6.113446 45 H 4.832606 5.528791 7.345108 6.678499 4.606629 46 H 5.807072 6.876318 8.453215 6.377337 4.041532 47 H 5.372200 6.965000 8.864982 7.545800 5.158464 48 H 6.702992 8.111935 9.924032 8.087232 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482282 5.996110 4.538614 0.000000 45 H 4.566528 7.201921 6.089775 1.771801 0.000000 46 H 3.494509 6.390563 6.054322 4.766696 4.410517 47 H 4.896101 6.869986 5.981360 4.904997 4.824703 48 H 3.557333 5.128206 4.538721 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672487000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1102 309. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000001 0.000000738 0.000000242 2 9 0.000000308 0.000001099 0.000000684 3 9 -0.000000459 0.000000352 -0.000000123 4 8 -0.000000166 -0.000000052 -0.000000098 5 7 0.000000630 0.000000017 0.000000290 6 7 0.000000932 -0.000000745 0.000000206 7 7 0.000000861 -0.000000528 0.000000435 8 7 -0.000000290 0.000000081 -0.000000079 9 7 -0.000000403 -0.000002059 -0.000001140 10 6 0.000000951 -0.000000741 0.000000239 11 6 0.000001087 -0.000000074 0.000000384 12 6 0.000000375 0.000000085 0.000000419 13 6 0.000000065 0.000000341 0.000000086 14 6 -0.000000201 0.000000695 0.000000217 15 6 -0.000000607 0.000000783 -0.000000033 16 6 -0.000000075 0.000000500 0.000000002 17 6 0.000000009 0.000000263 0.000000135 18 6 -0.000000123 -0.000000110 0.000000016 19 6 -0.000000314 -0.000001770 -0.000000926 20 6 -0.000000193 -0.000000496 -0.000000227 21 6 -0.000000019 -0.000000619 -0.000000398 22 6 -0.000000127 -0.000001016 -0.000000518 23 6 -0.000000376 -0.000001258 -0.000000773 24 6 -0.000000453 -0.000001149 -0.000000857 25 6 -0.000000435 -0.000000747 -0.000000519 26 6 -0.000000024 0.000000550 0.000000210 27 6 -0.000000246 0.000000373 0.000000015 28 6 -0.000000219 0.000000474 0.000000156 29 6 -0.000000131 0.000000924 0.000000298 30 6 0.000000071 0.000001114 0.000000484 31 6 0.000000173 0.000000871 0.000000559 32 1 0.000001005 -0.000001133 0.000000102 33 1 0.000000932 0.000000152 0.000000669 34 1 -0.000000165 -0.000000140 -0.000000147 35 1 -0.000000041 0.000000924 0.000000392 36 1 0.000000059 0.000000275 0.000000151 37 1 0.000000147 -0.000000431 -0.000000127 38 1 0.000000046 -0.000001164 -0.000000492 39 1 -0.000000618 -0.000001362 -0.000000943 40 1 -0.000000531 -0.000000622 -0.000000591 41 1 -0.000000337 0.000000063 -0.000000202 42 1 -0.000000155 0.000001045 0.000000356 43 1 0.000000188 0.000001395 0.000000727 44 1 0.000000650 0.000000474 0.000000543 45 1 0.000000530 0.000000047 0.000000385 46 1 -0.000000821 0.000000539 -0.000000248 47 1 -0.000000801 0.000001044 -0.000000007 48 1 -0.000000690 0.000000998 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000043 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= -8.23D-11 DEPred=-1.49D-11 R= 5.53D+00 Trust test= 5.53D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.03833257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.568118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345368 -0.041544 4 8 0 1.083787 8.428269 4.480475 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125433 10.941169 5.939221 7 7 0 2.681422 12.650972 4.565655 8 7 0 -0.489312 7.380103 6.492298 9 7 0 3.766263 4.199824 11.972367 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459924 12.231518 4.281597 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344483 4.379648 15 6 0 -1.369698 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277660 8.054277 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681879 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110559 6.362954 10.063669 22 6 0 0.820042 5.787108 10.912868 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265917 5.345702 9.012308 25 6 0 1.325498 5.920955 8.171956 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188313 9.284863 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099960 32 1 0 3.997224 11.884349 6.085024 33 1 0 0.802065 12.631994 3.522967 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070014 8.960849 37 1 0 -1.020645 6.776367 10.485665 38 1 0 0.630868 5.739855 11.979839 39 1 0 3.190874 4.948671 8.607874 40 1 0 1.513998 5.969800 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471823 0.357067 44 1 0 -0.941690 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497024 3.635541 47 1 0 -2.265054 6.519393 3.637531 48 1 0 -1.371434 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938580 5.186279 6.195708 3.086686 1.350502 7 N 7.632996 5.326324 5.677808 4.515630 2.192191 8 N 2.556053 5.270876 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141587 9.011319 10.179049 10 C 7.218844 5.844808 6.183272 4.074117 2.083198 11 C 6.596142 4.018789 5.280795 3.826974 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977154 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242196 7.976693 9.179322 20 C 3.982868 7.642690 9.472004 4.748936 6.060297 21 C 4.699279 8.734439 10.829091 6.071577 7.054029 22 C 6.073834 9.959763 11.624503 6.958518 7.964806 23 C 6.764682 10.225740 11.204230 6.763327 8.012104 24 C 6.297185 9.316379 9.898751 5.606885 7.152293 25 C 4.981851 7.997038 8.962367 4.469013 6.128733 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006539 6.919785 6.823517 4.796579 3.125392 33 H 6.777097 3.412554 5.102273 4.320590 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746236 11.360589 6.574171 7.303808 38 H 6.770123 10.822101 12.673292 7.979546 8.812583 39 H 7.122449 9.755137 9.735644 5.795071 7.480431 40 H 4.926394 7.377041 7.952533 3.622065 5.632762 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445740 0.000000 9 N 9.194395 11.289736 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975605 0.000000 11 C 2.203547 1.322380 5.676526 11.356727 2.087242 12 C 2.434906 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422620 2.970500 10.011736 4.295824 14 C 4.612068 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261076 10.413470 6.486665 1.163211 9.126804 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555210 8.806956 3.732658 4.832392 7.736117 22 C 7.280491 9.532285 4.877856 3.510303 8.354863 23 C 7.206986 9.422755 5.089866 2.592216 8.190860 24 C 6.385362 8.562262 4.252121 3.510843 7.372992 25 C 5.552256 7.754809 2.871219 4.833503 6.672295 26 C 4.023634 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502639 5.181925 11.509094 4.787839 28 C 5.483444 5.080329 6.531409 12.822027 5.635269 29 C 6.176055 5.530508 7.208082 13.915279 6.306238 30 C 5.916400 5.428751 6.690540 13.790255 6.208795 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151169 6.370487 9.683288 1.081943 33 H 3.232411 2.149312 6.169842 12.299607 3.147114 34 H 3.262025 5.057127 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908588 8.932517 3.350790 7.717418 8.207713 37 H 6.921961 9.124846 4.073548 5.635898 8.125338 38 H 8.110268 10.341103 5.835951 3.493201 9.152122 39 H 6.645819 8.713467 4.891963 3.494518 7.515347 40 H 5.142793 7.242321 2.525489 5.647383 6.241177 41 H 4.189126 4.576787 4.923737 10.699358 4.595934 42 H 7.123948 6.257385 8.281096 14.916250 7.131932 43 H 6.713329 6.094530 7.452685 14.704771 6.976026 44 H 3.262763 3.955167 4.085977 10.978901 4.118081 45 H 2.525169 4.187267 2.767046 9.223699 3.752562 46 H 5.647805 6.985264 2.990132 9.638222 6.683543 47 H 6.642759 7.932547 3.470414 10.546406 7.752803 48 H 6.086719 6.954830 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394249 8.972032 8.928027 8.919940 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386824 6.411889 6.528327 6.146300 6.769060 22 C 9.268960 7.492006 7.594915 7.344599 7.885189 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393076 6.839692 6.597904 6.599037 6.872932 25 C 7.414591 5.641199 5.342692 5.237065 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752185 3.588007 2.534612 3.622775 3.664311 28 C 4.416349 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424443 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858710 3.601439 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877017 4.951739 5.671664 37 H 8.625680 6.564928 6.820678 6.312889 7.046777 38 H 10.104056 8.352762 8.556467 8.275312 8.863566 39 H 8.645966 7.296859 6.939037 7.074732 7.214812 40 H 6.869197 5.155152 4.627061 4.613645 4.791240 41 H 4.047182 3.828714 2.726225 3.862670 3.817601 42 H 5.547982 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717194 1.091096 2.189652 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091297 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452350 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875443 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956296 7.073809 8.928123 7.173427 33 H 5.731556 7.623393 7.225590 11.307031 8.092837 34 H 2.423436 4.173218 3.158108 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924258 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031163 7.922452 6.712294 27 C 8.698163 9.605361 9.359125 8.136823 7.052815 28 C 10.081413 10.988582 10.717539 9.473053 8.413675 29 C 10.846760 11.853608 11.708626 10.518445 9.377633 30 C 10.332329 11.439332 11.457362 10.361735 9.131689 31 C 8.978974 10.109981 10.189821 9.146873 7.884992 32 H 7.949169 8.401125 8.133662 7.370232 6.859699 33 H 9.105742 10.072906 10.137743 9.239361 8.180778 34 H 5.103188 5.998813 5.846319 4.729873 3.535692 35 H 6.804418 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275707 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662879 7.388810 6.406129 42 H 11.923826 12.919570 12.745513 11.534624 10.415808 43 H 11.065125 12.224327 12.325103 11.275027 10.012265 44 H 7.095284 8.254020 8.567337 7.791147 6.554778 45 H 5.426153 6.526794 6.825729 6.107326 4.917486 46 H 6.440711 7.428297 7.307532 6.150617 4.920045 47 H 6.779496 7.936283 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197882 7.207480 33 H 3.174477 3.708098 4.121979 4.109854 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340719 9.143888 10.514510 11.166434 10.527513 38 H 10.055694 10.629350 12.014938 12.850699 12.390314 39 H 8.144608 8.173949 9.455462 10.593031 10.578322 40 H 5.893407 6.117271 7.455129 8.467767 8.313749 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731945 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040861 4.990960 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544519 5.215982 5.207847 37 H 9.150433 8.404530 9.278460 5.631533 6.818157 38 H 11.044727 9.156199 10.910984 7.022295 8.942662 39 H 9.441123 7.424190 9.518201 5.019140 8.084074 40 H 7.126792 6.495341 7.597728 2.752125 5.630496 41 H 3.369654 5.280614 4.270424 3.172605 4.523830 42 H 3.390749 7.979081 4.876936 6.933497 6.066671 43 H 2.136507 7.995576 4.120279 6.556898 4.579148 44 H 2.813146 5.156260 2.673822 3.644904 2.556494 45 H 4.109435 4.603039 3.785242 2.558525 3.022953 46 H 4.246894 7.426853 6.270557 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749508 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085925 7.324330 5.425824 42 H 11.096135 12.249483 13.922044 11.567598 9.485599 43 H 9.734722 11.177354 13.144221 11.543625 9.235726 44 H 6.030630 7.107238 9.061299 8.306273 6.113493 45 H 4.832592 5.528737 7.345073 6.678543 4.606683 46 H 5.807078 6.876325 8.453218 6.377313 4.041503 47 H 5.372211 6.965022 8.864995 7.545769 5.158427 48 H 6.702999 8.111939 9.924034 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869987 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669027576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000020 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3257 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3490. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1332 709. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000067 0.000000695 0.000000404 2 9 0.000000315 0.000001112 0.000000665 3 9 -0.000000448 0.000000330 -0.000000109 4 8 -0.000000113 -0.000000047 -0.000000128 5 7 0.000000680 -0.000000366 0.000000376 6 7 0.000000646 -0.000000477 0.000000260 7 7 0.000001213 -0.000000623 0.000000474 8 7 -0.000000066 0.000000050 -0.000000173 9 7 -0.000000429 -0.000002053 -0.000001165 10 6 0.000000970 -0.000000676 0.000000056 11 6 0.000000857 -0.000000041 0.000000548 12 6 0.000000565 0.000000239 0.000000325 13 6 -0.000000025 0.000000272 0.000000226 14 6 -0.000000168 0.000000627 0.000000169 15 6 -0.000000688 0.000000858 -0.000000007 16 6 -0.000000254 0.000000436 0.000000173 17 6 -0.000000115 0.000000305 0.000000067 18 6 -0.000000188 -0.000000007 -0.000000105 19 6 -0.000000391 -0.000001683 -0.000000995 20 6 -0.000000164 -0.000000475 -0.000000393 21 6 -0.000000062 -0.000000663 -0.000000231 22 6 -0.000000091 -0.000001069 -0.000000511 23 6 -0.000000245 -0.000001340 -0.000000738 24 6 -0.000000443 -0.000001141 -0.000000706 25 6 -0.000000379 -0.000000712 -0.000000599 26 6 -0.000000014 0.000000520 0.000000233 27 6 -0.000000182 0.000000312 0.000000018 28 6 -0.000000303 0.000000586 0.000000002 29 6 -0.000000094 0.000000882 0.000000362 30 6 0.000000091 0.000001080 0.000000568 31 6 0.000000070 0.000000951 0.000000385 32 1 0.000001006 -0.000001164 0.000000103 33 1 0.000000889 0.000000221 0.000000592 34 1 -0.000000173 -0.000000137 -0.000000169 35 1 -0.000000021 0.000000949 0.000000398 36 1 0.000000003 0.000000291 0.000000113 37 1 0.000000129 -0.000000476 -0.000000119 38 1 0.000000013 -0.000001175 -0.000000507 39 1 -0.000000621 -0.000001321 -0.000000961 40 1 -0.000000504 -0.000000607 -0.000000569 41 1 -0.000000330 0.000000034 -0.000000150 42 1 -0.000000157 0.000001040 0.000000378 43 1 0.000000209 0.000001385 0.000000732 44 1 0.000000643 0.000000466 0.000000627 45 1 0.000000543 0.000000052 0.000000319 46 1 -0.000000774 0.000000533 -0.000000227 47 1 -0.000000779 0.000001038 -0.000000019 48 1 -0.000000686 0.000000988 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000032 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= 6.68D-11 DEPred=-1.57D-11 R=-4.26D+00 Trust test=-4.26D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.75197410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -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 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.703404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391252 9.345360 -0.041546 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110922 11.214480 5.090747 6 7 0 2.125432 10.941163 5.939229 7 7 0 2.681441 12.650951 4.565653 8 7 0 -0.489315 7.380107 6.492299 9 7 0 3.766272 4.199842 11.972367 10 6 0 3.039738 11.827361 5.584469 11 6 0 1.459940 12.231504 4.281592 12 6 0 -0.109708 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344487 4.379650 15 6 0 -1.369708 7.119358 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183647 7.277655 8.054276 18 6 0 -0.864022 7.030414 7.772157 19 6 0 2.981168 4.681893 11.262227 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362929 10.063665 22 6 0 0.820032 5.787087 10.912864 23 6 0 2.016341 5.273747 10.389948 24 6 0 2.265933 5.345736 9.012312 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302953 9.709536 0.659562 29 6 0 0.339075 10.493223 0.044143 30 6 0 -0.779465 10.860590 0.785691 31 6 0 -0.891987 10.436123 2.099959 32 1 0 3.997230 11.884330 6.085034 33 1 0 0.802088 12.631980 3.522956 34 1 0 0.898577 7.980670 5.330048 35 1 0 -2.210885 8.979396 4.143959 36 1 0 -2.733842 7.070006 8.960847 37 1 0 -1.020670 6.776318 10.485660 38 1 0 0.630849 5.739814 11.979832 39 1 0 3.190901 4.948729 8.607880 40 1 0 1.514021 5.969850 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462183 10.806225 -0.986531 43 1 0 -1.566010 11.471827 0.357067 44 1 0 -0.941686 11.087885 4.836111 45 1 0 -0.251798 10.115167 6.146514 46 1 0 -0.489981 6.497028 3.635539 47 1 0 -2.265064 6.519400 3.637533 48 1 0 -1.371446 7.427341 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446987 3.884319 5.610106 2.852394 0.000000 6 N 5.938582 5.186284 6.195718 3.086688 1.350502 7 N 7.633005 5.326331 5.677801 4.515619 2.192191 8 N 2.556053 5.270877 7.406147 2.760564 4.384920 9 N 9.349231 12.699508 13.141580 9.011315 10.179034 10 C 7.218848 5.844813 6.183276 4.074113 2.083198 11 C 6.596153 4.018795 5.280785 3.826964 1.345691 12 C 4.088702 3.015403 5.833691 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808665 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346360 9.526145 4.977154 5.927502 18 C 2.543228 6.358949 8.775520 4.072238 5.347595 19 C 8.188873 11.582981 12.242190 7.976689 9.179308 20 C 3.982869 7.642692 9.472002 4.748935 6.060292 21 C 4.699278 8.734448 10.829095 6.071584 7.054042 22 C 6.073834 9.959770 11.624506 6.958523 7.964814 23 C 6.764682 10.225740 11.204225 6.763324 8.012092 24 C 6.297186 9.316371 9.898738 5.606873 7.152263 25 C 4.981853 7.997030 8.962355 4.469000 6.128703 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949713 5.155984 30 C 6.931761 2.343705 3.610220 4.799927 4.715115 31 C 5.611391 1.354436 4.068841 3.688089 3.682703 32 H 8.006540 6.919791 6.823526 4.796576 3.125392 33 H 6.777111 3.412561 5.102253 4.320578 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040933 6.851025 37 H 4.423466 8.746253 11.360601 6.574186 7.303838 38 H 6.770122 10.822112 12.673299 7.979555 8.812601 39 H 7.122450 9.755123 9.735624 5.795051 7.480386 40 H 4.926397 7.377026 7.952512 3.622039 5.632714 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444256 44 H 4.150817 2.316420 6.159254 3.361929 2.072212 45 H 3.497265 3.846015 6.772769 2.721230 2.044538 46 H 4.208526 4.651717 5.471330 2.630654 5.189883 47 H 3.463543 4.388916 6.572896 3.945770 5.962625 48 H 4.611341 3.467547 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445731 0.000000 9 N 9.194374 11.289709 7.632513 0.000000 10 C 1.321800 1.358184 5.749472 9.975577 0.000000 11 C 2.203547 1.322380 5.676520 11.356707 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422617 2.970498 10.011732 4.295823 14 C 4.612068 5.903649 2.477587 10.051342 5.733579 15 C 5.743616 6.945637 3.172191 10.364944 6.792592 16 C 4.717727 6.437403 1.305059 8.894107 5.991221 17 C 6.038450 8.044370 2.306736 7.760535 7.354149 18 C 5.252659 7.378510 1.378669 6.862473 6.560184 19 C 8.261057 10.413445 6.486665 1.163211 9.126778 20 C 5.643292 7.882907 2.462904 5.393126 6.869453 21 C 6.555220 8.806969 3.732661 4.832392 7.736127 22 C 7.280495 9.532290 4.877858 3.510303 8.354866 23 C 7.206969 9.422734 5.089866 2.592215 8.190838 24 C 6.385325 8.562218 4.252119 3.510844 7.372946 25 C 5.552220 7.754768 2.871217 4.833503 6.672252 26 C 4.023641 4.382610 4.427036 11.345402 4.659532 27 C 4.397729 4.502633 5.181923 11.509089 4.787843 28 C 5.483454 5.080325 6.531408 12.822021 5.635274 29 C 6.176064 5.530508 7.208081 13.915274 6.306244 30 C 5.916408 5.428755 6.690540 13.790251 6.208802 31 C 4.909163 4.873859 5.366006 12.571993 5.434686 32 H 2.101058 2.151168 6.370476 9.683253 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262023 5.057116 1.907288 8.163255 4.409799 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908588 8.932523 3.350790 7.717421 8.207714 37 H 6.921989 9.124880 4.073553 5.635897 8.125369 38 H 8.110283 10.341122 5.835953 3.493201 9.152138 39 H 6.645765 8.713402 4.891960 3.494518 7.515281 40 H 5.142737 7.242258 2.525485 5.647382 6.241112 41 H 4.189134 4.576777 4.923734 10.699351 4.595935 42 H 7.123957 6.257385 8.281095 14.916244 7.131939 43 H 6.713336 6.094536 7.452685 14.704768 6.976034 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525166 4.187268 2.767044 9.223694 3.752560 46 H 5.647807 6.985256 2.990135 9.638230 6.683539 47 H 6.642760 7.932543 3.470416 10.546413 7.752802 48 H 6.086724 6.954826 4.179229 11.326939 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789570 4.817726 3.915581 4.672538 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394231 8.972026 8.928024 8.919940 9.263373 20 C 7.400213 5.369015 5.282798 4.933538 5.478287 21 C 8.386838 6.411903 6.528335 6.146303 6.769059 22 C 9.268968 7.492016 7.594921 7.344601 7.885189 23 C 9.275343 7.683391 7.629001 7.543366 7.934269 24 C 8.393040 6.839674 6.597893 6.599035 6.872941 25 C 7.414558 5.641181 5.342680 5.237063 5.562509 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752177 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601432 4.874306 5.925386 34 H 4.414066 2.665861 1.923668 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131685 5.747490 5.877019 4.951739 5.671660 37 H 8.625714 6.564956 6.820693 6.312895 7.046774 38 H 10.104075 8.352779 8.556477 8.275316 8.863564 39 H 8.645913 7.296831 6.939020 7.074729 7.214823 40 H 6.869144 5.155119 4.627039 4.613641 4.791253 41 H 4.047171 3.828713 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091289 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865293 6.247911 5.756146 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529491 7.903322 11.853696 8.745298 29 C 6.579276 8.992565 8.553402 12.907270 9.546596 30 C 5.875445 8.224444 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777426 7.956293 7.073800 8.928091 7.173411 33 H 5.731558 7.623403 7.225592 11.307016 8.092833 34 H 2.423436 4.173218 3.158107 7.099990 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752850 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379930 5.139738 5.008939 9.885368 6.130798 45 H 2.556608 3.927222 3.540231 8.132839 4.485809 46 H 2.766990 4.796157 4.187604 8.573796 5.083958 47 H 2.690425 4.482097 4.395358 9.435854 5.582047 48 H 3.436361 5.706850 5.403199 10.241528 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036423 9.077378 9.031160 7.922441 6.712283 27 C 8.698169 9.605365 9.359121 8.136810 7.052803 28 C 10.081418 10.988586 10.717535 9.473041 8.413664 29 C 10.846766 11.853613 11.708622 10.518434 9.377623 30 C 10.332336 11.439338 11.457360 10.361725 9.131679 31 C 8.978983 10.109987 10.189819 9.146863 7.884982 32 H 7.949176 8.401125 8.133634 7.370180 6.859651 33 H 9.105758 10.072916 10.137731 9.239330 8.180749 34 H 5.103195 5.998817 5.846316 4.729862 3.535680 35 H 6.804421 8.074366 8.403194 7.546274 6.171285 36 H 2.932186 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247646 9.040213 8.662874 7.388797 6.406115 42 H 11.923832 12.919575 12.745509 11.534613 10.415798 43 H 11.065134 12.224333 12.325102 11.275018 10.012256 44 H 7.095300 8.254032 8.567335 7.791132 6.554763 45 H 5.426169 6.526805 6.825726 6.107310 4.917468 46 H 6.440710 7.428299 7.307539 6.150628 4.920056 47 H 6.779491 7.936280 8.091798 7.127107 5.814752 48 H 7.831961 8.934998 8.935016 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616329 6.436194 7.197891 7.207488 33 H 3.174467 3.708082 4.121962 4.109842 3.623776 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340734 9.143901 10.514523 11.166448 10.527529 38 H 10.055704 10.629359 12.014946 12.850708 12.390324 39 H 8.144591 8.173930 9.455443 10.593013 10.578305 40 H 5.893387 6.117249 7.455109 8.467749 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717379 6.142555 5.438061 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040853 4.990950 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860977 8.761013 8.544532 5.215983 5.207847 37 H 9.150449 8.404559 9.278496 5.631546 6.818163 38 H 11.044738 9.156213 10.911005 7.022303 8.942665 39 H 9.441107 7.424115 9.518153 5.019123 8.084069 40 H 7.126775 6.495271 7.597680 2.752099 5.630492 41 H 3.369654 5.280617 4.270406 3.172604 4.523830 42 H 3.390749 7.979091 4.876924 6.933497 6.066673 43 H 2.136507 7.995586 4.120279 6.556898 4.579150 44 H 2.813146 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022950 46 H 4.246891 7.426851 6.270547 2.645875 3.063030 47 H 4.426081 8.601689 6.839897 3.874087 2.512168 48 H 3.062227 7.887437 5.749501 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804095 10.085932 7.324309 5.425800 42 H 11.096136 12.249497 13.922053 11.567579 9.485581 43 H 9.734726 11.177370 13.144231 11.543610 9.235710 44 H 6.030640 7.107268 9.061318 8.306248 6.113465 45 H 4.832600 5.528768 7.345092 6.678517 4.606651 46 H 5.807075 6.876322 8.453217 6.377327 4.041520 47 H 5.372205 6.965010 8.864988 7.545788 5.158449 48 H 6.702995 8.111937 9.924033 8.087225 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482282 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390565 6.054324 4.766695 4.410517 47 H 4.896103 6.869987 5.981360 4.904995 4.824704 48 H 3.557334 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671875928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2800 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3119 1485. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000012 0.000000735 0.000000283 2 9 0.000000323 0.000001093 0.000000681 3 9 -0.000000449 0.000000344 -0.000000124 4 8 -0.000000166 -0.000000055 -0.000000082 5 7 0.000000691 -0.000000035 0.000000338 6 7 0.000000831 -0.000000699 0.000000183 7 7 0.000000954 -0.000000515 0.000000432 8 7 -0.000000219 0.000000067 -0.000000087 9 7 -0.000000361 -0.000002091 -0.000001101 10 6 0.000000942 -0.000000757 0.000000220 11 6 0.000000960 -0.000000117 0.000000400 12 6 0.000000459 0.000000144 0.000000397 13 6 0.000000060 0.000000330 0.000000120 14 6 -0.000000187 0.000000659 0.000000202 15 6 -0.000000632 0.000000805 -0.000000035 16 6 -0.000000140 0.000000497 0.000000072 17 6 -0.000000008 0.000000285 0.000000096 18 6 -0.000000145 -0.000000091 -0.000000025 19 6 -0.000000564 -0.000001603 -0.000001154 20 6 -0.000000188 -0.000000479 -0.000000294 21 6 -0.000000021 -0.000000636 -0.000000298 22 6 0.000000033 -0.000001087 -0.000000561 23 6 -0.000000263 -0.000001329 -0.000000690 24 6 -0.000000478 -0.000001162 -0.000000661 25 6 -0.000000368 -0.000000769 -0.000000544 26 6 -0.000000028 0.000000545 0.000000196 27 6 -0.000000233 0.000000359 0.000000019 28 6 -0.000000248 0.000000506 0.000000119 29 6 -0.000000122 0.000000912 0.000000310 30 6 0.000000073 0.000001105 0.000000514 31 6 0.000000151 0.000000889 0.000000518 32 1 0.000001028 -0.000001140 0.000000119 33 1 0.000000929 0.000000176 0.000000658 34 1 -0.000000177 -0.000000130 -0.000000161 35 1 -0.000000032 0.000000935 0.000000388 36 1 0.000000038 0.000000274 0.000000156 37 1 0.000000128 -0.000000429 -0.000000130 38 1 0.000000022 -0.000001150 -0.000000523 39 1 -0.000000650 -0.000001344 -0.000000963 40 1 -0.000000535 -0.000000621 -0.000000589 41 1 -0.000000344 0.000000061 -0.000000191 42 1 -0.000000156 0.000001045 0.000000357 43 1 0.000000191 0.000001394 0.000000726 44 1 0.000000653 0.000000463 0.000000568 45 1 0.000000530 0.000000052 0.000000359 46 1 -0.000000808 0.000000538 -0.000000242 47 1 -0.000000795 0.000001038 -0.000000012 48 1 -0.000000689 0.000000991 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000038 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= 1.00D-11 DEPred=-5.70D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.04551178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 -0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 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0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.188833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993401 10.817129 2.790041 3 9 0 2.391263 9.345372 -0.041541 4 8 0 1.083788 8.428270 4.480476 5 7 0 1.110913 11.214486 5.090747 6 7 0 2.125430 10.941170 5.939221 7 7 0 2.681415 12.650977 4.565660 8 7 0 -0.489312 7.380100 6.492296 9 7 0 3.766262 4.199821 11.972365 10 6 0 3.039725 11.827380 5.584466 11 6 0 1.459918 12.231522 4.281601 12 6 0 -0.109711 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379647 15 6 0 -1.369695 7.119350 3.455900 16 6 0 -1.475287 7.895655 5.810215 17 6 0 -2.183641 7.277663 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981160 4.681876 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110552 6.362968 10.063670 22 6 0 0.820050 5.787121 10.912869 23 6 0 2.016337 5.273736 10.389947 24 6 0 2.265910 5.345686 9.012305 25 6 0 1.325491 5.920940 8.171953 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188316 9.284864 1.974578 28 6 0 1.302961 9.709543 0.659565 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997219 11.884353 6.085026 33 1 0 0.802058 12.631999 3.522972 34 1 0 0.898582 7.980670 5.330049 35 1 0 -2.210882 8.979386 4.143952 36 1 0 -2.733835 7.070018 8.960850 37 1 0 -1.020632 6.776392 10.485668 38 1 0 0.630881 5.739879 11.979841 39 1 0 3.190861 4.948643 8.607869 40 1 0 1.513986 5.969775 7.105390 41 1 0 1.960975 8.672122 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941694 11.087878 4.836112 45 1 0 -0.251799 10.115163 6.146514 46 1 0 -0.489968 6.497023 3.635541 47 1 0 -2.265051 6.519390 3.637529 48 1 0 -1.371430 7.427332 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446975 3.884315 5.610104 2.852397 0.000000 6 N 5.938575 5.186279 6.195705 3.086685 1.350502 7 N 7.632991 5.326324 5.677809 4.515632 2.192191 8 N 2.556054 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141586 9.011318 10.179051 10 C 7.218839 5.844807 6.183269 4.074118 2.083198 11 C 6.596137 4.018789 5.280797 3.826977 1.345691 12 C 4.088689 3.015402 5.833691 2.422628 1.446305 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715549 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233781 7.162049 2.932703 4.268571 17 C 1.714640 6.346353 9.526146 4.977152 5.927493 18 C 2.543228 6.358945 8.775521 4.072237 5.347594 19 C 8.188872 11.582983 12.242194 7.976692 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060297 21 C 4.699280 8.734435 10.829087 6.071571 7.054018 22 C 6.073835 9.959760 11.624499 6.958513 7.964797 23 C 6.764681 10.225740 11.204229 6.763326 8.012105 24 C 6.297184 9.316383 9.898754 5.606890 7.152304 25 C 4.981851 7.997042 8.962371 4.469018 6.128744 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715111 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006534 6.919784 6.823514 4.796580 3.125392 33 H 6.777092 3.412554 5.102278 4.320593 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851014 37 H 4.423468 8.746228 11.360582 6.574162 7.303789 38 H 6.770124 10.822095 12.673285 7.979539 8.812569 39 H 7.122448 9.755143 9.735651 5.795079 7.480450 40 H 4.926393 7.377048 7.952541 3.622077 5.632784 41 H 6.561018 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374135 2.555514 4.510065 5.769501 5.444251 44 H 4.150799 2.316419 6.159255 3.361929 2.072212 45 H 3.497252 3.846016 6.772768 2.721229 2.044539 46 H 4.208533 4.651720 5.471336 2.630653 5.189885 47 H 3.463555 4.388917 6.572898 3.945770 5.962625 48 H 4.611348 3.467550 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452414 6.445742 0.000000 9 N 9.194397 11.289740 7.632512 0.000000 10 C 1.321800 1.358184 5.749483 9.975609 0.000000 11 C 2.203547 1.322380 5.676527 11.356729 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422621 2.970500 10.011735 4.295824 14 C 4.612068 5.903652 2.477587 10.051341 5.733581 15 C 5.743613 6.945643 3.172187 10.364936 6.792593 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038447 8.044361 2.306736 7.760533 7.354145 18 C 5.252663 7.378513 1.378669 6.862472 6.560189 19 C 8.261078 10.413473 6.486665 1.163211 9.126807 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555199 8.806944 3.732657 4.832392 7.736105 22 C 7.280482 9.532275 4.877855 3.510302 8.354853 23 C 7.206988 9.422757 5.089865 2.592215 8.190862 24 C 6.385376 8.562277 4.252121 3.510843 7.373007 25 C 5.552270 7.754823 2.871220 4.833503 6.672310 26 C 4.023633 4.382613 4.427037 11.345406 4.659528 27 C 4.397718 4.502640 5.181925 11.509093 4.787838 28 C 5.483442 5.080330 6.531409 12.822026 5.635267 29 C 6.176053 5.530509 7.208082 13.915278 6.306236 30 C 5.916399 5.428751 6.690540 13.790254 6.208794 31 C 4.909155 4.873856 5.366007 12.571996 5.434679 32 H 2.101058 2.151168 6.370488 9.683292 1.081943 33 H 3.232411 2.149312 6.169843 12.299609 3.147114 34 H 3.262026 5.057130 1.907289 8.163258 4.409808 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908583 8.932511 3.350790 7.717417 8.207708 37 H 6.921940 9.124823 4.073546 5.635898 8.125316 38 H 8.110252 10.341086 5.835949 3.493201 9.152105 39 H 6.645841 8.713492 4.891964 3.494517 7.515373 40 H 5.142819 7.242347 2.525491 5.647382 6.241205 41 H 4.189123 4.576789 4.923737 10.699356 4.595933 42 H 7.123946 6.257385 8.281096 14.916249 7.131930 43 H 6.713328 6.094529 7.452684 14.704771 6.976025 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767046 9.223699 3.752562 46 H 5.647804 6.985266 2.990130 9.638219 6.683543 47 H 6.642759 7.932548 3.470413 10.546403 7.752804 48 H 6.086718 6.954831 4.179225 11.326930 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214522 4.789560 4.817722 3.915582 4.672543 18 C 6.681031 4.387794 4.270128 3.670766 4.346688 19 C 10.394251 8.972032 8.928026 8.919939 9.263366 20 C 7.400219 5.369014 5.282798 4.933538 5.478284 21 C 8.386813 6.411880 6.528322 6.146299 6.769061 22 C 9.268951 7.492000 7.594911 7.344598 7.885189 23 C 9.275359 7.683395 7.629003 7.543364 7.934262 24 C 8.393088 6.839700 6.597908 6.599038 6.872929 25 C 7.414604 5.641207 5.342697 5.237065 5.562497 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534612 3.622776 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655285 29 C 4.715292 5.090102 4.354547 5.125932 5.093429 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858710 3.601441 4.874309 5.925395 34 H 4.414078 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168901 1.093366 2.154239 36 H 8.131670 5.747478 5.877015 4.951739 5.671666 37 H 8.625660 6.564913 6.820669 6.312887 7.046780 38 H 10.104040 8.352751 8.556461 8.275310 8.863567 39 H 8.645987 7.296872 6.939045 7.074734 7.214807 40 H 6.869220 5.155168 4.627071 4.613647 4.791234 41 H 4.047185 3.828714 2.726225 3.862670 3.817602 42 H 5.547983 6.138404 5.438438 6.176504 6.056736 43 H 5.013517 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189652 2.811292 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091299 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610916 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967941 12.730928 9.097447 31 C 4.534336 6.862808 6.616150 11.491723 7.770021 32 H 6.777430 7.956292 7.073808 8.928127 7.173427 33 H 5.731556 7.623388 7.225589 11.307033 8.092836 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607626 2.940735 37 H 4.829008 2.741445 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035270 2.687833 4.592446 2.152612 41 H 4.888047 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629651 13.924257 10.616625 43 H 6.521811 8.787462 8.671935 13.627275 9.876284 44 H 3.379923 5.139724 5.008932 9.885372 6.130795 45 H 2.556606 3.927210 3.540226 8.132843 4.485807 46 H 2.766990 4.796161 4.187602 8.573786 5.083954 47 H 2.690427 4.482106 4.395359 9.435845 5.582045 48 H 3.436362 5.706854 5.403198 10.241520 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036411 9.077368 9.031163 7.922456 6.712299 27 C 8.698158 9.605357 9.359124 8.136826 7.052819 28 C 10.081408 10.988578 10.717539 9.473056 8.413679 29 C 10.846755 11.853604 11.708625 10.518448 9.377637 30 C 10.332324 11.439328 11.457362 10.361738 9.131693 31 C 8.978970 10.109977 10.189821 9.146876 7.884996 32 H 7.949157 8.401114 8.133665 7.370249 6.859715 33 H 9.105732 10.072897 10.137744 9.239373 8.180790 34 H 5.103184 5.998808 5.846318 4.729877 3.535697 35 H 6.804417 8.074363 8.403194 7.546277 6.171290 36 H 2.932192 4.252799 5.275707 5.288991 4.291954 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247637 9.040206 8.662878 7.388814 6.406133 42 H 11.923821 12.919566 12.745512 11.534628 10.415812 43 H 11.065121 12.224323 12.325103 11.275030 10.012268 44 H 7.095276 8.254013 8.567337 7.791154 6.554785 45 H 5.426143 6.526787 6.825729 6.107334 4.917495 46 H 6.440712 7.428297 7.307530 6.150612 4.920040 47 H 6.779500 7.936285 8.091791 7.127089 5.814734 48 H 7.831962 8.934997 8.935010 7.822208 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616321 6.436183 7.197879 7.207478 33 H 3.174481 3.708103 4.121984 4.109858 3.623784 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302182 8.312450 9.600737 10.033384 9.220695 37 H 8.340711 9.143880 10.514502 11.166426 10.527505 38 H 10.055688 10.629343 12.014931 12.850693 12.390307 39 H 8.144615 8.173956 9.455469 10.593038 10.578329 40 H 5.893417 6.117280 7.455137 8.467775 8.313757 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726415 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471666 0.000000 33 H 3.117152 4.163190 0.000000 34 H 4.434957 5.040862 4.990963 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860972 8.761009 8.544513 5.215981 5.207847 37 H 9.150424 8.404507 9.278441 5.631525 6.818155 38 H 11.044721 9.156180 10.910970 7.022289 8.942660 39 H 9.441130 7.424219 9.518221 5.019147 8.084075 40 H 7.126800 6.495370 7.597750 2.752137 5.630499 41 H 3.369654 5.280612 4.270429 3.172605 4.523830 42 H 3.390749 7.979078 4.876940 6.933497 6.066671 43 H 2.136507 7.995575 4.120280 6.556898 4.579148 44 H 2.813147 5.156260 2.673821 3.644904 2.556494 45 H 4.109436 4.603040 3.785242 2.558526 3.022953 46 H 4.246894 7.426853 6.270561 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062229 7.887434 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712207 2.456503 0.000000 39 H 6.302925 4.960188 4.306942 0.000000 40 H 4.764163 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804076 10.085918 7.324338 5.425834 42 H 11.096135 12.249475 13.922037 11.567604 9.485607 43 H 9.734721 11.177346 13.144215 11.543632 9.235733 44 H 6.030625 7.107223 9.061288 8.306285 6.113507 45 H 4.832587 5.528720 7.345062 6.678556 4.606700 46 H 5.807081 6.876328 8.453219 6.377306 4.041494 47 H 5.372215 6.965029 8.865000 7.545760 5.158416 48 H 6.703001 8.111940 9.924034 8.087211 5.702655 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669366510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000017 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2036 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000040 0.000000712 0.000000370 2 9 0.000000324 0.000001111 0.000000657 3 9 -0.000000445 0.000000329 -0.000000113 4 8 -0.000000135 -0.000000036 -0.000000131 5 7 0.000000777 -0.000000243 0.000000344 6 7 0.000000632 -0.000000496 0.000000249 7 7 0.000001121 -0.000000531 0.000000335 8 7 -0.000000092 0.000000019 -0.000000058 9 7 -0.000000409 -0.000002067 -0.000001147 10 6 0.000000958 -0.000000809 0.000000185 11 6 0.000000801 -0.000000100 0.000000540 12 6 0.000000570 0.000000232 0.000000327 13 6 0.000000010 0.000000294 0.000000219 14 6 -0.000000172 0.000000611 0.000000149 15 6 -0.000000683 0.000000852 -0.000000011 16 6 -0.000000281 0.000000460 0.000000151 17 6 -0.000000021 0.000000289 0.000000065 18 6 -0.000000127 -0.000000032 -0.000000101 19 6 -0.000000299 -0.000001739 -0.000000913 20 6 -0.000000200 -0.000000458 -0.000000416 21 6 -0.000000050 -0.000000655 -0.000000291 22 6 -0.000000201 -0.000001015 -0.000000485 23 6 -0.000000270 -0.000001323 -0.000000760 24 6 -0.000000448 -0.000001121 -0.000000835 25 6 -0.000000426 -0.000000698 -0.000000573 26 6 0.000000008 0.000000507 0.000000224 27 6 -0.000000199 0.000000316 0.000000031 28 6 -0.000000298 0.000000573 0.000000020 29 6 -0.000000091 0.000000883 0.000000349 30 6 0.000000075 0.000001087 0.000000576 31 6 0.000000063 0.000000949 0.000000402 32 1 0.000001041 -0.000001149 0.000000111 33 1 0.000000937 0.000000205 0.000000634 34 1 -0.000000168 -0.000000139 -0.000000170 35 1 -0.000000026 0.000000951 0.000000400 36 1 -0.000000007 0.000000288 0.000000121 37 1 0.000000132 -0.000000486 -0.000000118 38 1 0.000000014 -0.000001185 -0.000000495 39 1 -0.000000605 -0.000001322 -0.000000957 40 1 -0.000000497 -0.000000606 -0.000000556 41 1 -0.000000338 0.000000038 -0.000000155 42 1 -0.000000157 0.000001042 0.000000373 43 1 0.000000207 0.000001388 0.000000728 44 1 0.000000644 0.000000459 0.000000632 45 1 0.000000536 0.000000053 0.000000322 46 1 -0.000000778 0.000000537 -0.000000227 47 1 -0.000000782 0.000001037 -0.000000017 48 1 -0.000000687 0.000000988 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000032 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= 7.73D-12 DEPred=-1.19D-11 R=-6.50D-01 Trust test=-6.50D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.18827942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00001 -0.00001 -1.55477 D15 2.58225 -0.00000 0.00000 -0.00001 -0.00001 2.58224 D16 0.54377 -0.00000 0.00000 -0.00001 -0.00001 0.54376 D17 1.55441 -0.00000 0.00000 -0.00001 -0.00001 1.55440 D18 -0.59176 -0.00000 0.00000 -0.00001 -0.00001 -0.59177 D19 -2.63024 -0.00000 0.00000 -0.00001 -0.00001 -2.63025 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.254072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979444 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345362 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110920 11.214482 5.090747 6 7 0 2.125432 10.941166 5.939228 7 7 0 2.681436 12.650956 4.565653 8 7 0 -0.489314 7.380106 6.492299 9 7 0 3.766271 4.199838 11.972366 10 6 0 3.039735 11.827365 5.584468 11 6 0 1.459936 12.231507 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379650 15 6 0 -1.369705 7.119356 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681889 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110569 6.362936 10.063666 22 6 0 0.820035 5.787093 10.912865 23 6 0 2.016340 5.273745 10.389948 24 6 0 2.265929 5.345727 9.012310 25 6 0 1.325507 5.920977 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302955 9.709537 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884335 6.085031 33 1 0 0.802082 12.631983 3.522958 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210885 8.979395 4.143957 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020663 6.776330 10.485662 38 1 0 0.630854 5.739825 11.979834 39 1 0 3.190894 4.948713 8.607878 40 1 0 1.514014 5.969836 7.105399 41 1 0 1.960967 8.672115 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087884 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489979 6.497027 3.635540 47 1 0 -2.265061 6.519398 3.637533 48 1 0 -1.371443 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446984 3.884318 5.610106 2.852394 0.000000 6 N 5.938580 5.186283 6.195715 3.086688 1.350502 7 N 7.633002 5.326329 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011315 10.179037 10 C 7.218845 5.844812 6.183274 4.074114 2.083198 11 C 6.596149 4.018793 5.280787 3.826966 1.345691 12 C 4.088699 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927500 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179311 20 C 3.982868 7.642692 9.472002 4.748935 6.060293 21 C 4.699279 8.734446 10.829094 6.071582 7.054038 22 C 6.073834 9.959769 11.624504 6.958521 7.964811 23 C 6.764682 10.225740 11.204225 6.763324 8.012095 24 C 6.297186 9.316373 9.898741 5.606876 7.152271 25 C 4.981853 7.997032 8.962357 4.469003 6.128711 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844043 3.617364 2.352948 4.949713 5.155983 30 C 6.931760 2.343705 3.610220 4.799927 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682702 32 H 8.006539 6.919789 6.823523 4.796577 3.125392 33 H 6.777107 3.412559 5.102257 4.320580 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851023 37 H 4.423466 8.746249 11.360597 6.574182 7.303830 38 H 6.770122 10.822109 12.673296 7.979552 8.812596 39 H 7.122450 9.755126 9.735628 5.795056 7.480398 40 H 4.926396 7.377030 7.952517 3.622046 5.632727 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150812 2.316421 6.159255 3.361929 2.072212 45 H 3.497262 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463546 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445734 0.000000 9 N 9.194379 11.289715 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975584 0.000000 11 C 2.203547 1.322380 5.676521 11.356711 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298019 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364942 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038449 8.044368 2.306736 7.760535 7.354148 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261062 10.413451 6.486665 1.163211 9.126785 20 C 5.643295 7.882909 2.462904 5.393126 6.869456 21 C 6.555217 8.806965 3.732660 4.832392 7.736124 22 C 7.280494 9.532289 4.877857 3.510303 8.354865 23 C 7.206974 9.422739 5.089866 2.592215 8.190843 24 C 6.385335 8.562229 4.252119 3.510843 7.372958 25 C 5.552230 7.754779 2.871217 4.833503 6.672263 26 C 4.023640 4.382610 4.427036 11.345403 4.659531 27 C 4.397727 4.502633 5.181923 11.509089 4.787841 28 C 5.483452 5.080324 6.531408 12.822022 5.635272 29 C 6.176062 5.530507 7.208081 13.915275 6.306242 30 C 5.916406 5.428753 6.690540 13.790251 6.208800 31 C 4.909162 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370479 9.683261 1.081943 33 H 3.232411 2.149312 6.169839 12.299593 3.147114 34 H 3.262024 5.057119 1.907288 8.163255 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932521 3.350790 7.717420 8.207713 37 H 6.921981 9.124871 4.073552 5.635897 8.125360 38 H 8.110279 10.341116 5.835952 3.493201 9.152134 39 H 6.645780 8.713419 4.891960 3.494518 7.515298 40 H 5.142752 7.242275 2.525486 5.647382 6.241130 41 H 4.189132 4.576778 4.923734 10.699352 4.595934 42 H 7.123955 6.257383 8.281095 14.916245 7.131936 43 H 6.713335 6.094533 7.452685 14.704768 6.976031 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985257 2.990134 9.638227 6.683540 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086723 6.954826 4.179228 11.326937 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214531 4.789568 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394235 8.972027 8.928024 8.919940 9.263371 20 C 7.400215 5.369014 5.282798 4.933538 5.478286 21 C 8.386834 6.411899 6.528333 6.146302 6.769059 22 C 9.268965 7.492013 7.594919 7.344601 7.885189 23 C 9.275346 7.683392 7.629001 7.543365 7.934267 24 C 8.393050 6.839679 6.597896 6.599035 6.872938 25 C 7.414567 5.641185 5.342683 5.237063 5.562506 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655283 29 C 4.715287 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601434 4.874306 5.925387 34 H 4.414068 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131682 5.747487 5.877018 4.951739 5.671662 37 H 8.625705 6.564949 6.820689 6.312894 7.046775 38 H 10.104070 8.352774 8.556474 8.275314 8.863564 39 H 8.645927 7.296838 6.939024 7.074729 7.214819 40 H 6.869158 5.155128 4.627045 4.613642 4.791249 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745298 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491721 7.770021 32 H 6.777427 7.956293 7.073802 8.928099 7.173415 33 H 5.731558 7.623400 7.225591 11.307019 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784472 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139734 5.008937 9.885368 6.130797 45 H 2.556608 3.927219 3.540230 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083957 47 H 2.690426 4.482099 4.395358 9.435852 5.582046 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077376 9.031161 7.922443 6.712286 27 C 8.698166 9.605363 9.359122 8.136813 7.052806 28 C 10.081416 10.988584 10.717536 9.473043 8.413666 29 C 10.846764 11.853611 11.708623 10.518436 9.377625 30 C 10.332334 11.439336 11.457360 10.361727 9.131682 31 C 8.978981 10.109985 10.189819 9.146865 7.884985 32 H 7.949174 8.401124 8.133641 7.370193 6.859664 33 H 9.105754 10.072913 10.137734 9.239338 8.180757 34 H 5.103193 5.998816 5.846317 4.729865 3.535683 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247644 9.040211 8.662874 7.388799 6.406118 42 H 11.923830 12.919573 12.745509 11.534616 10.415800 43 H 11.065131 12.224331 12.325102 11.275020 10.012258 44 H 7.095295 8.254028 8.567335 7.791136 6.554767 45 H 5.426164 6.526802 6.825727 6.107314 4.917472 46 H 6.440710 7.428298 7.307536 6.150624 4.920052 47 H 6.779492 7.936280 8.091796 7.127103 5.814748 48 H 7.831961 8.934998 8.935015 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616327 6.436191 7.197888 7.207486 33 H 3.174469 3.708085 4.121965 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340730 9.143897 10.514520 11.166445 10.527525 38 H 10.055701 10.629356 12.014943 12.850705 12.390321 39 H 8.144595 8.173934 9.455447 10.593017 10.578309 40 H 5.893392 6.117255 7.455113 8.467753 8.313737 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007327 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040855 4.990952 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761012 8.544528 5.215983 5.207847 37 H 9.150445 8.404551 9.278487 5.631542 6.818162 38 H 11.044735 9.156209 10.910999 7.022300 8.942664 39 H 9.441111 7.424135 9.518165 5.019127 8.084070 40 H 7.126779 6.495290 7.597693 2.752105 5.630493 41 H 3.369654 5.280616 4.270410 3.172604 4.523829 42 H 3.390749 7.979087 4.876926 6.933497 6.066673 43 H 2.136507 7.995583 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426851 6.270549 2.645874 3.063030 47 H 4.426081 8.601689 6.839898 3.874086 2.512168 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312203 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804092 10.085929 7.324314 5.425806 42 H 11.096136 12.249493 13.922050 11.567583 9.485586 43 H 9.734725 11.177366 13.144229 11.543613 9.235714 44 H 6.030636 7.107260 9.061312 8.306254 6.113473 45 H 4.832597 5.528759 7.345087 6.678523 4.606660 46 H 5.807077 6.876322 8.453216 6.377323 4.041515 47 H 5.372207 6.965013 8.864990 7.545782 5.158442 48 H 6.702996 8.111937 9.924033 8.087222 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671786760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2851 2423. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000721 0.000000276 2 9 0.000000320 0.000001095 0.000000681 3 9 -0.000000456 0.000000348 -0.000000122 4 8 -0.000000156 -0.000000059 -0.000000090 5 7 0.000000537 -0.000000013 0.000000259 6 7 0.000000972 -0.000000742 0.000000288 7 7 0.000000863 -0.000000594 0.000000466 8 7 -0.000000196 0.000000069 -0.000000122 9 7 -0.000000432 -0.000002046 -0.000001165 10 6 0.000000946 -0.000000682 0.000000158 11 6 0.000001157 -0.000000020 0.000000391 12 6 0.000000390 0.000000065 0.000000394 13 6 0.000000068 0.000000336 0.000000115 14 6 -0.000000189 0.000000666 0.000000226 15 6 -0.000000624 0.000000798 -0.000000033 16 6 -0.000000199 0.000000525 0.000000023 17 6 -0.000000022 0.000000285 0.000000099 18 6 -0.000000173 -0.000000106 0.000000053 19 6 -0.000000264 -0.000001790 -0.000000885 20 6 -0.000000188 -0.000000481 -0.000000278 21 6 -0.000000025 -0.000000629 -0.000000351 22 6 -0.000000117 -0.000001021 -0.000000515 23 6 -0.000000392 -0.000001249 -0.000000794 24 6 -0.000000454 -0.000001150 -0.000000831 25 6 -0.000000407 -0.000000750 -0.000000537 26 6 -0.000000022 0.000000547 0.000000195 27 6 -0.000000231 0.000000362 0.000000009 28 6 -0.000000238 0.000000495 0.000000128 29 6 -0.000000121 0.000000912 0.000000306 30 6 0.000000073 0.000001107 0.000000501 31 6 0.000000143 0.000000894 0.000000534 32 1 0.000000995 -0.000001148 0.000000109 33 1 0.000000915 0.000000160 0.000000662 34 1 -0.000000173 -0.000000134 -0.000000151 35 1 -0.000000029 0.000000930 0.000000391 36 1 0.000000049 0.000000277 0.000000148 37 1 0.000000141 -0.000000434 -0.000000127 38 1 0.000000044 -0.000001165 -0.000000492 39 1 -0.000000617 -0.000001359 -0.000000946 40 1 -0.000000527 -0.000000622 -0.000000590 41 1 -0.000000342 0.000000061 -0.000000192 42 1 -0.000000156 0.000001045 0.000000358 43 1 0.000000191 0.000001395 0.000000726 44 1 0.000000653 0.000000481 0.000000559 45 1 0.000000534 0.000000051 0.000000381 46 1 -0.000000813 0.000000539 -0.000000244 47 1 -0.000000796 0.000001041 -0.000000011 48 1 -0.000000690 0.000000993 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000610 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 0.000000040 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= 2.09D-11 DEPred=-8.25D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.93890142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -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 0.000024 0.000004 NO Predicted change in Energy=-1.078239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979451 6.699205 2 9 0 -1.993400 10.817128 2.790041 3 9 0 2.391264 9.345374 -0.041540 4 8 0 1.083788 8.428270 4.480477 5 7 0 1.110911 11.214488 5.090747 6 7 0 2.125430 10.941173 5.939219 7 7 0 2.681411 12.650982 4.565658 8 7 0 -0.489312 7.380099 6.492296 9 7 0 3.766261 4.199816 11.972364 10 6 0 3.039723 11.827385 5.584463 11 6 0 1.459914 12.231524 4.281600 12 6 0 -0.109712 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344480 4.379647 15 6 0 -1.369693 7.119349 3.455900 16 6 0 -1.475287 7.895655 5.810215 17 6 0 -2.183640 7.277666 8.054279 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981159 4.681872 11.262225 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110550 6.362971 10.063671 22 6 0 0.820051 5.787124 10.912869 23 6 0 2.016336 5.273733 10.389947 24 6 0 2.265907 5.345679 9.012304 25 6 0 1.325488 5.920934 8.171952 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188317 9.284865 1.974579 28 6 0 1.302962 9.709544 0.659565 29 6 0 0.339081 10.493227 0.044145 30 6 0 -0.779462 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997218 11.884359 6.085022 33 1 0 0.802052 12.632001 3.522972 34 1 0 0.898582 7.980669 5.330049 35 1 0 -2.210881 8.979385 4.143952 36 1 0 -2.733834 7.070022 8.960852 37 1 0 -1.020627 6.776401 10.485669 38 1 0 0.630885 5.739886 11.979842 39 1 0 3.190856 4.948632 8.607868 40 1 0 1.513981 5.969765 7.105389 41 1 0 1.960976 8.672123 2.421676 42 1 0 0.462190 10.806230 -0.986529 43 1 0 -1.566010 11.471821 0.357067 44 1 0 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6.346352 9.526146 4.977152 5.927492 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582984 12.242195 7.976693 9.179327 20 C 3.982868 7.642690 9.472004 4.748936 6.060299 21 C 4.699280 8.734433 10.829085 6.071570 7.054017 22 C 6.073835 9.959759 11.624498 6.958512 7.964797 23 C 6.764681 10.225741 11.204229 6.763326 8.012109 24 C 6.297184 9.316384 9.898756 5.606891 7.152311 25 C 4.981850 7.997043 8.962373 4.469020 6.128751 26 C 5.267949 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624380 2.348506 2.650322 3.666052 28 C 7.595393 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931755 2.343705 3.610220 4.799928 4.715110 31 C 5.611384 1.354436 4.068841 3.688089 3.682698 32 H 8.006534 6.919782 6.823511 4.796581 3.125392 33 H 6.777088 3.412551 5.102280 4.320595 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257269 10.605985 6.040931 6.851013 37 H 4.423468 8.746225 11.360579 6.574160 7.303784 38 H 6.770124 10.822093 12.673283 7.979537 8.812567 39 H 7.122447 9.755146 9.735653 5.795082 7.480459 40 H 4.926392 7.377051 7.952544 3.622082 5.632794 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877502 4.504722 2.597775 5.994099 6.125422 43 H 7.374134 2.555514 4.510065 5.769501 5.444249 44 H 4.150794 2.316420 6.159256 3.361929 2.072212 45 H 3.497250 3.846017 6.772768 2.721228 2.044539 46 H 4.208534 4.651720 5.471337 2.630653 5.189885 47 H 3.463558 4.388917 6.572898 3.945769 5.962625 48 H 4.611349 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452417 6.445745 0.000000 9 N 9.194404 11.289748 7.632513 0.000000 10 C 1.321800 1.358184 5.749487 9.975618 0.000000 11 C 2.203547 1.322380 5.676529 11.356735 2.087242 12 C 2.434907 3.603320 3.376462 10.049194 3.473856 13 C 3.298016 4.422622 2.970500 10.011736 4.295824 14 C 4.612069 5.903653 2.477587 10.051341 5.733582 15 C 5.743614 6.945644 3.172186 10.364934 6.792594 16 C 4.717731 6.437406 1.305059 8.894107 5.991225 17 C 6.038448 8.044360 2.306736 7.760533 7.354146 18 C 5.252665 7.378515 1.378669 6.862472 6.560192 19 C 8.261084 10.413481 6.486665 1.163211 9.126816 20 C 5.643306 7.882920 2.462904 5.393125 6.869470 21 C 6.555199 8.806944 3.732657 4.832392 7.736106 22 C 7.280483 9.532277 4.877855 3.510303 8.354856 23 C 7.206993 9.422763 5.089865 2.592215 8.190870 24 C 6.385385 8.562287 4.252121 3.510843 7.373018 25 C 5.552279 7.754833 2.871221 4.833503 6.672320 26 C 4.023632 4.382612 4.427037 11.345406 4.659526 27 C 4.397717 4.502640 5.181925 11.509094 4.787836 28 C 5.483439 5.080328 6.531409 12.822026 5.635265 29 C 6.176050 5.530506 7.208082 13.915279 6.306233 30 C 5.916396 5.428748 6.690540 13.790255 6.208791 31 C 4.909154 4.873853 5.366007 12.571997 5.434677 32 H 2.101058 2.151168 6.370493 9.683302 1.081943 33 H 3.232411 2.149312 6.169844 12.299614 3.147114 34 H 3.262028 5.057133 1.907290 8.163258 4.409811 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908584 8.932509 3.350790 7.717417 8.207708 37 H 6.921937 9.124819 4.073546 5.635898 8.125313 38 H 8.110252 10.341085 5.835949 3.493201 9.152105 39 H 6.645854 8.713507 4.891964 3.494518 7.515388 40 H 5.142832 7.242360 2.525492 5.647383 6.241219 41 H 4.189122 4.576789 4.923737 10.699357 4.595932 42 H 7.123943 6.257382 8.281096 14.916250 7.131926 43 H 6.713326 6.094525 7.452685 14.704771 6.976021 44 H 3.262763 3.955166 4.085976 10.978903 4.118081 45 H 2.525170 4.187267 2.767047 9.223700 3.752562 46 H 5.647805 6.985268 2.990129 9.638217 6.683544 47 H 6.642760 7.932548 3.470412 10.546401 7.752804 48 H 6.086718 6.954831 4.179224 11.326929 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969526 2.522581 1.504341 2.481250 17 C 7.214521 4.789558 4.817722 3.915582 4.672543 18 C 6.681032 4.387793 4.270128 3.670766 4.346688 19 C 10.394256 8.972034 8.928027 8.919939 9.263364 20 C 7.400221 5.369014 5.282798 4.933537 5.478283 21 C 8.386812 6.411878 6.528321 6.146298 6.769061 22 C 9.268951 7.491998 7.594910 7.344597 7.885188 23 C 9.275363 7.683396 7.629003 7.543364 7.934261 24 C 8.393096 6.839703 6.597910 6.599037 6.872926 25 C 7.414611 5.641210 5.342698 5.237065 5.562495 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752188 3.588006 2.534612 3.622776 3.664313 28 C 4.416351 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090102 4.354547 5.125932 5.093430 30 C 4.372145 4.400193 3.851721 4.424444 4.634140 31 C 3.676202 3.114035 2.564715 3.127941 3.614934 32 H 3.132214 4.460769 5.220242 6.637672 7.643385 33 H 1.081055 2.858710 3.601441 4.874309 5.925395 34 H 4.414081 2.665862 1.923668 2.470437 3.065841 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131668 5.747476 5.877014 4.951740 5.671667 37 H 8.625655 6.564908 6.820666 6.312886 7.046780 38 H 10.104039 8.352748 8.556459 8.275310 8.863567 39 H 8.645998 7.296877 6.939047 7.074734 7.214804 40 H 6.869231 5.155174 4.627075 4.613647 4.791230 41 H 4.047186 3.828713 2.726225 3.862670 3.817602 42 H 5.547981 6.138403 5.438438 6.176504 6.056737 43 H 5.013514 5.081058 4.701134 5.099705 5.346524 44 H 2.717193 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178994 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764669 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290470 6.763031 27 C 4.872042 7.236138 6.550309 10.519611 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992563 8.553402 12.907275 9.546596 30 C 5.875443 8.224440 7.967940 12.730929 9.097447 31 C 4.534335 6.862807 6.616149 11.491724 7.770021 32 H 6.777432 7.956293 7.073812 8.928137 7.173433 33 H 5.731555 7.623385 7.225588 11.307037 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829008 2.741446 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035270 2.687832 4.592447 2.152612 41 H 4.888047 7.130818 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629651 13.924257 10.616625 43 H 6.521811 8.787462 8.671934 13.627275 9.876284 44 H 3.379921 5.139720 5.008930 9.885373 6.130794 45 H 2.556606 3.927208 3.540225 8.132844 4.485807 46 H 2.766990 4.796162 4.187602 8.573784 5.083952 47 H 2.690427 4.482107 4.395359 9.435844 5.582044 48 H 3.436362 5.706855 5.403198 10.241519 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036409 9.077367 9.031163 7.922457 6.712300 27 C 8.698157 9.605356 9.359125 8.136828 7.052821 28 C 10.081407 10.988577 10.717539 9.473058 8.413681 29 C 10.846754 11.853603 11.708625 10.518449 9.377638 30 C 10.332323 11.439327 11.457362 10.361739 9.131694 31 C 8.978969 10.109976 10.189821 9.146878 7.884997 32 H 7.949159 8.401118 8.133674 7.370262 6.859727 33 H 9.105730 10.072897 10.137748 9.239379 8.180796 34 H 5.103182 5.998808 5.846319 4.729879 3.535699 35 H 6.804417 8.074363 8.403194 7.546278 6.171290 36 H 2.932192 4.252800 5.275707 5.288990 4.291954 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159754 3.411009 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247635 9.040205 8.662878 7.388816 6.406135 42 H 11.923820 12.919565 12.745512 11.534629 10.415813 43 H 11.065120 12.224322 12.325103 11.275032 10.012270 44 H 7.095272 8.254011 8.567338 7.791156 6.554787 45 H 5.426140 6.526785 6.825730 6.107337 4.917497 46 H 6.440711 7.428297 7.307528 6.150609 4.920037 47 H 6.779500 7.936285 8.091789 7.127086 5.814730 48 H 7.831961 8.934996 8.935008 7.822206 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627689 5.616319 6.436180 7.197875 7.207474 33 H 3.174481 3.708105 4.121985 4.109858 3.623783 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106798 36 H 7.302182 8.312449 9.600737 10.033384 9.220694 37 H 8.340708 9.143877 10.514500 11.166424 10.527503 38 H 10.055686 10.629342 12.014930 12.850691 12.390306 39 H 8.144618 8.173959 9.455471 10.593040 10.578331 40 H 5.893420 6.117284 7.455140 8.467778 8.313760 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937797 4.995693 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653423 4.731947 5.436460 5.219785 47 H 4.007329 4.726415 5.637026 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471663 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040865 4.990965 0.000000 35 H 2.835395 7.123701 4.775456 3.474625 0.000000 36 H 7.860971 8.761010 8.544509 5.215981 5.207847 37 H 9.150422 8.404505 9.278435 5.631523 6.818154 38 H 11.044719 9.156181 10.910967 7.022287 8.942660 39 H 9.441132 7.424236 9.518231 5.019150 8.084076 40 H 7.126803 6.495386 7.597759 2.752142 5.630499 41 H 3.369654 5.280610 4.270432 3.172605 4.523830 42 H 3.390749 7.979074 4.876940 6.933497 6.066671 43 H 2.136507 7.995571 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673820 3.644904 2.556493 45 H 4.109436 4.603040 3.785241 2.558526 3.022955 46 H 4.246895 7.426854 6.270562 2.645870 3.063030 47 H 4.426082 8.601692 6.839902 3.874083 2.512167 48 H 3.062230 7.887434 5.749511 3.741713 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712208 2.456503 0.000000 39 H 6.302924 4.960189 4.306942 0.000000 40 H 4.764162 4.301302 4.959133 2.472259 0.000000 41 H 8.207850 8.804074 10.085916 7.324341 5.425838 42 H 11.096134 12.249473 13.922035 11.567606 9.485610 43 H 9.734720 11.177343 13.144213 11.543634 9.235736 44 H 6.030621 7.107217 9.061284 8.306289 6.113511 45 H 4.832585 5.528715 7.345058 6.678560 4.606705 46 H 5.807082 6.876328 8.453218 6.377302 4.041490 47 H 5.372217 6.965031 8.865000 7.545756 5.158411 48 H 6.703002 8.111941 9.924034 8.087208 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494517 6.390572 6.054329 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824704 48 H 3.557333 5.128211 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668780750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2585 449. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2960 930. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000010 0.000000718 0.000000381 2 9 0.000000320 0.000001112 0.000000660 3 9 -0.000000445 0.000000327 -0.000000112 4 8 -0.000000136 -0.000000037 -0.000000126 5 7 0.000000805 -0.000000293 0.000000407 6 7 0.000000570 -0.000000447 0.000000151 7 7 0.000001220 -0.000000483 0.000000347 8 7 -0.000000113 0.000000029 -0.000000058 9 7 -0.000000411 -0.000002064 -0.000001149 10 6 0.000000949 -0.000000847 0.000000221 11 6 0.000000717 -0.000000179 0.000000564 12 6 0.000000614 0.000000275 0.000000336 13 6 0.000000006 0.000000313 0.000000229 14 6 -0.000000177 0.000000620 0.000000139 15 6 -0.000000680 0.000000848 -0.000000013 16 6 -0.000000197 0.000000415 0.000000213 17 6 -0.000000031 0.000000285 0.000000078 18 6 -0.000000121 -0.000000004 -0.000000199 19 6 -0.000000374 -0.000001695 -0.000000980 20 6 -0.000000183 -0.000000469 -0.000000396 21 6 -0.000000047 -0.000000659 -0.000000291 22 6 -0.000000134 -0.000001048 -0.000000493 23 6 -0.000000261 -0.000001327 -0.000000750 24 6 -0.000000449 -0.000001128 -0.000000769 25 6 -0.000000423 -0.000000699 -0.000000572 26 6 -0.000000014 0.000000510 0.000000234 27 6 -0.000000197 0.000000315 0.000000030 28 6 -0.000000300 0.000000580 0.000000006 29 6 -0.000000103 0.000000886 0.000000360 30 6 0.000000086 0.000001081 0.000000571 31 6 0.000000079 0.000000943 0.000000391 32 1 0.000001053 -0.000001143 0.000000111 33 1 0.000000916 0.000000226 0.000000600 34 1 -0.000000171 -0.000000140 -0.000000173 35 1 -0.000000031 0.000000952 0.000000396 36 1 -0.000000008 0.000000290 0.000000122 37 1 0.000000127 -0.000000486 -0.000000117 38 1 0.000000014 -0.000001187 -0.000000502 39 1 -0.000000611 -0.000001316 -0.000000953 40 1 -0.000000499 -0.000000603 -0.000000549 41 1 -0.000000332 0.000000034 -0.000000153 42 1 -0.000000157 0.000001040 0.000000376 43 1 0.000000210 0.000001386 0.000000731 44 1 0.000000645 0.000000454 0.000000630 45 1 0.000000538 0.000000054 0.000000299 46 1 -0.000000780 0.000000537 -0.000000226 47 1 -0.000000786 0.000001036 -0.000000017 48 1 -0.000000688 0.000000989 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000037 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= -5.87D-11 DEPred=-1.08D-11 R= 5.44D+00 Trust test= 5.44D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.79100442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 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0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 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0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.054743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790042 3 9 0 2.391255 9.345362 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090748 6 7 0 2.125431 10.941166 5.939229 7 7 0 2.681436 12.650956 4.565653 8 7 0 -0.489315 7.380105 6.492298 9 7 0 3.766271 4.199837 11.972366 10 6 0 3.039735 11.827365 5.584468 11 6 0 1.459936 12.231507 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379650 15 6 0 -1.369705 7.119356 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681889 11.262226 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110568 6.362936 10.063666 22 6 0 0.820036 5.787093 10.912865 23 6 0 2.016340 5.273745 10.389948 24 6 0 2.265928 5.345726 9.012310 25 6 0 1.325507 5.920977 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974577 28 6 0 1.302955 9.709537 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884335 6.085032 33 1 0 0.802082 12.631983 3.522958 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210885 8.979394 4.143957 36 1 0 -2.733841 7.070011 8.960848 37 1 0 -1.020662 6.776331 10.485662 38 1 0 0.630855 5.739826 11.979834 39 1 0 3.190893 4.948712 8.607877 40 1 0 1.514014 5.969835 7.105398 41 1 0 1.960967 8.672115 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087884 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265061 6.519397 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610106 2.852394 0.000000 6 N 5.938579 5.186283 6.195716 3.086688 1.350502 7 N 7.633001 5.326329 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141580 9.011315 10.179037 10 C 7.218845 5.844812 6.183274 4.074114 2.083198 11 C 6.596149 4.018794 5.280786 3.826966 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179311 20 C 3.982868 7.642691 9.472001 4.748935 6.060293 21 C 4.699279 8.734446 10.829093 6.071581 7.054038 22 C 6.073834 9.959768 11.624504 6.958521 7.964811 23 C 6.764682 10.225740 11.204225 6.763324 8.012095 24 C 6.297186 9.316373 9.898741 5.606876 7.152271 25 C 4.981852 7.997032 8.962357 4.469003 6.128711 26 C 5.267952 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949713 5.155984 30 C 6.931760 2.343705 3.610220 4.799927 4.715114 31 C 5.611389 1.354436 4.068842 3.688089 3.682702 32 H 8.006538 6.919789 6.823523 4.796577 3.125392 33 H 6.777107 3.412559 5.102256 4.320580 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746249 11.360597 6.574181 7.303829 38 H 6.770122 10.822109 12.673296 7.979552 8.812595 39 H 7.122450 9.755127 9.735628 5.795056 7.480399 40 H 4.926396 7.377030 7.952517 3.622046 5.632728 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150811 2.316421 6.159255 3.361929 2.072212 45 H 3.497261 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463547 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194379 11.289715 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356711 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298019 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038448 8.044367 2.306736 7.760535 7.354148 18 C 5.252659 7.378511 1.378669 6.862472 6.560185 19 C 8.261061 10.413451 6.486665 1.163211 9.126784 20 C 5.643294 7.882909 2.462904 5.393126 6.869456 21 C 6.555216 8.806964 3.732660 4.832392 7.736123 22 C 7.280493 9.532288 4.877857 3.510303 8.354864 23 C 7.206973 9.422738 5.089866 2.592215 8.190843 24 C 6.385335 8.562229 4.252119 3.510844 7.372958 25 C 5.552230 7.754779 2.871217 4.833503 6.672264 26 C 4.023640 4.382610 4.427036 11.345402 4.659531 27 C 4.397728 4.502633 5.181923 11.509089 4.787841 28 C 5.483452 5.080324 6.531408 12.822021 5.635272 29 C 6.176062 5.530507 7.208081 13.915274 6.306242 30 C 5.916406 5.428753 6.690540 13.790251 6.208800 31 C 4.909162 4.873857 5.366007 12.571994 5.434685 32 H 2.101058 2.151169 6.370479 9.683261 1.081943 33 H 3.232411 2.149312 6.169839 12.299593 3.147114 34 H 3.262024 5.057119 1.907288 8.163255 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932520 3.350790 7.717421 8.207712 37 H 6.921980 9.124869 4.073552 5.635897 8.125359 38 H 8.110278 10.341115 5.835952 3.493201 9.152132 39 H 6.645781 8.713420 4.891960 3.494518 7.515299 40 H 5.142753 7.242275 2.525486 5.647382 6.241130 41 H 4.189133 4.576778 4.923734 10.699351 4.595934 42 H 7.123955 6.257383 8.281095 14.916245 7.131936 43 H 6.713335 6.094533 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985257 2.990133 9.638227 6.683539 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086723 6.954826 4.179228 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214531 4.789567 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394235 8.972027 8.928024 8.919940 9.263371 20 C 7.400214 5.369014 5.282797 4.933538 5.478286 21 C 8.386834 6.411899 6.528332 6.146302 6.769059 22 C 9.268965 7.492013 7.594919 7.344601 7.885188 23 C 9.275346 7.683392 7.629001 7.543365 7.934267 24 C 8.393050 6.839679 6.597896 6.599035 6.872937 25 C 7.414567 5.641186 5.342683 5.237063 5.562506 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655283 29 C 4.715287 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601433 4.874306 5.925387 34 H 4.414068 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747486 5.877017 4.951739 5.671662 37 H 8.625705 6.564948 6.820689 6.312893 7.046775 38 H 10.104069 8.352773 8.556474 8.275314 8.863564 39 H 8.645927 7.296839 6.939024 7.074729 7.214819 40 H 6.869159 5.155129 4.627045 4.613642 4.791249 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013519 5.081059 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452350 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519606 7.365541 28 C 6.126830 8.529491 7.903321 11.853696 8.745298 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491721 7.770021 32 H 6.777426 7.956292 7.073802 8.928098 7.173414 33 H 5.731558 7.623400 7.225591 11.307019 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675958 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269244 9.752850 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139734 5.008937 9.885368 6.130797 45 H 2.556608 3.927219 3.540230 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083956 47 H 2.690426 4.482100 4.395358 9.435852 5.582046 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077376 9.031160 7.922443 6.712286 27 C 8.698166 9.605363 9.359121 8.136813 7.052806 28 C 10.081416 10.988584 10.717535 9.473043 8.413666 29 C 10.846764 11.853611 11.708622 10.518436 9.377625 30 C 10.332334 11.439336 11.457360 10.361727 9.131682 31 C 8.978980 10.109985 10.189819 9.146865 7.884985 32 H 7.949173 8.401123 8.133641 7.370193 6.859664 33 H 9.105753 10.072912 10.137734 9.239338 8.180757 34 H 5.103193 5.998815 5.846317 4.729865 3.535683 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040211 8.662874 7.388799 6.406118 42 H 11.923830 12.919573 12.745509 11.534615 10.415800 43 H 11.065131 12.224331 12.325102 11.275020 10.012258 44 H 7.095295 8.254028 8.567335 7.791136 6.554767 45 H 5.426164 6.526802 6.825727 6.107314 4.917473 46 H 6.440710 7.428298 7.307536 6.150624 4.920052 47 H 6.779492 7.936280 8.091796 7.127103 5.814748 48 H 7.831961 8.934998 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616327 6.436192 7.197888 7.207486 33 H 3.174469 3.708084 4.121965 4.109843 3.623776 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340730 9.143897 10.514519 11.166444 10.527524 38 H 10.055701 10.629355 12.014943 12.850705 12.390320 39 H 8.144595 8.173934 9.455447 10.593017 10.578309 40 H 5.893393 6.117255 7.455113 8.467753 8.313737 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007327 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040855 4.990952 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860975 8.761011 8.544527 5.215982 5.207847 37 H 9.150444 8.404549 9.278486 5.631542 6.818162 38 H 11.044735 9.156207 10.910999 7.022300 8.942664 39 H 9.441111 7.424135 9.518166 5.019127 8.084070 40 H 7.126779 6.495291 7.597693 2.752106 5.630493 41 H 3.369654 5.280616 4.270409 3.172604 4.523829 42 H 3.390749 7.979088 4.876926 6.933497 6.066673 43 H 2.136507 7.995583 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109436 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426850 6.270548 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874086 2.512168 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312203 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804091 10.085928 7.324314 5.425806 42 H 11.096136 12.249493 13.922049 11.567583 9.485586 43 H 9.734724 11.177366 13.144228 11.543613 9.235715 44 H 6.030636 7.107259 9.061312 8.306255 6.113473 45 H 4.832596 5.528759 7.345086 6.678524 4.606660 46 H 5.807077 6.876322 8.453216 6.377322 4.041514 47 H 5.372208 6.965014 8.864990 7.545781 5.158441 48 H 6.702997 8.111937 9.924033 8.087222 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671932044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000028 0.000000744 0.000000253 2 9 0.000000322 0.000001095 0.000000680 3 9 -0.000000454 0.000000347 -0.000000126 4 8 -0.000000180 -0.000000054 -0.000000085 5 7 0.000000705 0.000000016 0.000000323 6 7 0.000000854 -0.000000691 0.000000150 7 7 0.000000906 -0.000000451 0.000000354 8 7 -0.000000286 0.000000069 -0.000000041 9 7 -0.000000402 -0.000002064 -0.000001138 10 6 0.000000931 -0.000000844 0.000000317 11 6 0.000000985 -0.000000156 0.000000415 12 6 0.000000432 0.000000119 0.000000414 13 6 0.000000083 0.000000359 0.000000107 14 6 -0.000000196 0.000000677 0.000000195 15 6 -0.000000612 0.000000785 -0.000000038 16 6 -0.000000065 0.000000486 0.000000062 17 6 0.000000022 0.000000261 0.000000136 18 6 -0.000000111 -0.000000081 -0.000000079 19 6 -0.000000379 -0.000001724 -0.000000986 20 6 -0.000000210 -0.000000481 -0.000000272 21 6 -0.000000014 -0.000000636 -0.000000339 22 6 -0.000000060 -0.000001051 -0.000000529 23 6 -0.000000353 -0.000001269 -0.000000761 24 6 -0.000000465 -0.000001148 -0.000000779 25 6 -0.000000392 -0.000000761 -0.000000525 26 6 -0.000000026 0.000000541 0.000000200 27 6 -0.000000245 0.000000366 0.000000021 28 6 -0.000000227 0.000000482 0.000000143 29 6 -0.000000130 0.000000921 0.000000299 30 6 0.000000067 0.000001111 0.000000500 31 6 0.000000159 0.000000878 0.000000547 32 1 0.000001035 -0.000001123 0.000000109 33 1 0.000000943 0.000000165 0.000000663 34 1 -0.000000168 -0.000000134 -0.000000156 35 1 -0.000000042 0.000000933 0.000000388 36 1 0.000000041 0.000000273 0.000000159 37 1 0.000000126 -0.000000438 -0.000000127 38 1 0.000000032 -0.000001171 -0.000000509 39 1 -0.000000627 -0.000001340 -0.000000945 40 1 -0.000000528 -0.000000609 -0.000000587 41 1 -0.000000343 0.000000063 -0.000000200 42 1 -0.000000155 0.000001045 0.000000354 43 1 0.000000190 0.000001396 0.000000726 44 1 0.000000651 0.000000467 0.000000555 45 1 0.000000528 0.000000050 0.000000363 46 1 -0.000000820 0.000000542 -0.000000245 47 1 -0.000000803 0.000001041 -0.000000007 48 1 -0.000000691 0.000000995 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000027 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= -1.77D-11 DEPred=-1.05D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.28547606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 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-0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55477 0.00000 0.00000 0.00001 0.00001 -1.55477 D15 2.58224 0.00000 0.00000 0.00001 0.00001 2.58225 D16 0.54376 0.00000 0.00000 0.00001 0.00001 0.54377 D17 1.55440 0.00000 0.00000 0.00001 0.00001 1.55441 D18 -0.59177 0.00000 0.00000 0.00001 0.00001 -0.59176 D19 -2.63025 0.00000 0.00000 0.00001 0.00001 -2.63024 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92937 0.00000 0.00000 0.00000 0.00000 0.92938 D31 3.04389 0.00000 0.00000 0.00000 0.00000 3.04390 D32 -1.12514 0.00000 0.00000 0.00000 0.00000 -1.12513 D33 3.05776 0.00000 0.00000 0.00000 0.00000 3.05776 D34 -1.11090 0.00000 0.00000 0.00000 0.00000 -1.11090 D35 1.00325 -0.00000 0.00000 0.00000 0.00000 1.00325 D36 -1.13861 0.00000 0.00000 0.00000 0.00000 -1.13861 D37 0.97591 0.00000 0.00000 0.00000 0.00000 0.97591 D38 3.09006 -0.00000 0.00000 0.00000 0.00000 3.09007 D39 -1.05801 -0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11581 -0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02639 -0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08106 0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D49 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D50 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 D51 -1.05709 0.00000 0.00000 0.00000 0.00000 -1.05709 D52 -2.10966 -0.00000 0.00000 -0.00000 -0.00000 -2.10966 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00836 0.00000 0.00000 0.00000 0.00000 1.00836 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13133 -0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96355 -0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05346 -0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08733 0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36270 -0.00000 0.00000 -0.00001 -0.00001 2.36269 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76928 -0.00000 0.00000 -0.00001 -0.00001 -1.76929 D66 1.34383 -0.00000 0.00000 -0.00001 -0.00001 1.34382 D67 0.30239 -0.00000 0.00000 -0.00001 -0.00001 0.30238 D68 -2.86769 -0.00000 0.00000 -0.00001 -0.00001 -2.86769 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02272 D73 2.86930 -0.00000 0.00000 -0.00002 -0.00002 2.86928 D74 -0.27339 -0.00000 0.00000 -0.00002 -0.00002 -0.27340 D75 -0.28805 -0.00000 0.00000 -0.00002 -0.00002 -0.28807 D76 2.85245 -0.00000 0.00000 -0.00002 -0.00002 2.85244 D77 3.13056 -0.00000 0.00000 -0.00000 -0.00000 3.13056 D78 -0.02961 -0.00000 0.00000 -0.00000 -0.00000 -0.02961 D79 -0.00996 0.00000 0.00000 -0.00000 -0.00000 -0.00996 D80 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D81 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D82 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D83 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.231114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979450 6.699205 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391260 9.345369 -0.041543 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125431 10.941171 5.939221 7 7 0 2.681419 12.650974 4.565655 8 7 0 -0.489312 7.380102 6.492298 9 7 0 3.766263 4.199821 11.972366 10 6 0 3.039728 11.827379 5.584464 11 6 0 1.459921 12.231519 4.281597 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369696 7.119351 3.455901 16 6 0 -1.475287 7.895657 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681876 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110557 6.362957 10.063669 22 6 0 0.820044 5.787111 10.912868 23 6 0 2.016337 5.273736 10.389948 24 6 0 2.265915 5.345696 9.012307 25 6 0 1.325496 5.920950 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974577 28 6 0 1.302959 9.709541 0.659564 29 6 0 0.339078 10.493225 0.044144 30 6 0 -0.779464 10.860587 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997221 11.884352 6.085024 33 1 0 0.802062 12.631995 3.522967 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733836 7.070018 8.960851 37 1 0 -1.020641 6.776373 10.485666 38 1 0 0.630872 5.739861 11.979839 39 1 0 3.190870 4.948662 8.607872 40 1 0 1.513994 5.969792 7.105393 41 1 0 1.960973 8.672120 2.421674 42 1 0 0.462187 10.806228 -0.986530 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941692 11.087879 4.836113 45 1 0 -0.251797 10.115164 6.146514 46 1 0 -0.489969 6.497024 3.635542 47 1 0 -2.265052 6.519392 3.637531 48 1 0 -1.371432 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884315 5.610105 2.852397 0.000000 6 N 5.938577 5.186279 6.195707 3.086686 1.350502 7 N 7.632993 5.326323 5.677807 4.515630 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141586 9.011318 10.179051 10 C 7.218841 5.844807 6.183270 4.074117 2.083198 11 C 6.596139 4.018788 5.280794 3.826975 1.345691 12 C 4.088691 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179324 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734438 10.829090 6.071575 7.054027 22 C 6.073834 9.959763 11.624501 6.958516 7.964805 23 C 6.764681 10.225741 11.204229 6.763326 8.012106 24 C 6.297185 9.316380 9.898752 5.606886 7.152298 25 C 4.981851 7.997039 8.962368 4.469014 6.128737 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715111 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006536 6.919784 6.823516 4.796580 3.125392 33 H 6.777094 3.412553 5.102273 4.320590 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040932 6.851017 37 H 4.423467 8.746234 11.360587 6.574169 7.303803 38 H 6.770123 10.822100 12.673290 7.979544 8.812580 39 H 7.122448 9.755139 9.735645 5.795073 7.480438 40 H 4.926394 7.377043 7.952535 3.622069 5.632770 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150800 2.316419 6.159256 3.361929 2.072212 45 H 3.497254 3.846016 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572897 3.945770 5.962625 48 H 4.611347 3.467551 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452414 6.445741 0.000000 9 N 9.194398 11.289740 7.632513 0.000000 10 C 1.321800 1.358184 5.749483 9.975609 0.000000 11 C 2.203547 1.322380 5.676527 11.356730 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970500 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172187 10.364936 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038449 8.044363 2.306736 7.760534 7.354147 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261079 10.413473 6.486665 1.163211 9.126808 20 C 5.643303 7.882918 2.462904 5.393125 6.869467 21 C 6.555209 8.806954 3.732658 4.832392 7.736115 22 C 7.280490 9.532284 4.877856 3.510303 8.354862 23 C 7.206989 9.422757 5.089865 2.592215 8.190863 24 C 6.385368 8.562268 4.252121 3.510843 7.372998 25 C 5.552262 7.754814 2.871219 4.833503 6.672301 26 C 4.023634 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502638 5.181925 11.509094 4.787839 28 C 5.483444 5.080328 6.531409 12.822026 5.635268 29 C 6.176055 5.530507 7.208082 13.915279 6.306236 30 C 5.916400 5.428750 6.690540 13.790254 6.208794 31 C 4.909156 4.873854 5.366007 12.571997 5.434679 32 H 2.101058 2.151169 6.370489 9.683292 1.081943 33 H 3.232411 2.149312 6.169843 12.299609 3.147114 34 H 3.262027 5.057128 1.907289 8.163258 4.409808 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908585 8.932514 3.350790 7.717418 8.207710 37 H 6.921956 9.124841 4.073548 5.635898 8.125333 38 H 8.110265 10.341100 5.835950 3.493201 9.152119 39 H 6.645828 8.713477 4.891963 3.494518 7.515357 40 H 5.142803 7.242330 2.525489 5.647383 6.241187 41 H 4.189126 4.576786 4.923737 10.699357 4.595934 42 H 7.123947 6.257383 8.281096 14.916249 7.131930 43 H 6.713329 6.094528 7.452685 14.704771 6.976025 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647805 6.985264 2.990130 9.638220 6.683542 47 H 6.642760 7.932547 3.470413 10.546403 7.752803 48 H 6.086720 6.954829 4.179225 11.326931 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214525 4.789561 4.817723 3.915582 4.672542 18 C 6.681033 4.387795 4.270129 3.670766 4.346688 19 C 10.394251 8.972033 8.928027 8.919939 9.263366 20 C 7.400220 5.369015 5.282798 4.933538 5.478284 21 C 8.386822 6.411887 6.528326 6.146300 6.769060 22 C 9.268959 7.492005 7.594914 7.344599 7.885188 23 C 9.275359 7.683396 7.629003 7.543365 7.934262 24 C 8.393081 6.839695 6.597905 6.599037 6.872930 25 C 7.414596 5.641202 5.342693 5.237064 5.562499 26 C 3.319224 2.518462 1.525002 2.538021 2.997936 27 C 3.752185 3.588007 2.534612 3.622775 3.664312 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601439 4.874308 5.925392 34 H 4.414077 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747480 5.877015 4.951739 5.671665 37 H 8.625676 6.564924 6.820675 6.312889 7.046778 38 H 10.104053 8.352759 8.556465 8.275312 8.863565 39 H 8.645973 7.296863 6.939039 7.074732 7.214809 40 H 6.869205 5.155157 4.627064 4.613645 4.791237 41 H 4.047182 3.828714 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091297 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875443 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777430 7.956294 7.073810 8.928127 7.173428 33 H 5.731556 7.623391 7.225590 11.307033 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269247 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139725 5.008933 9.885372 6.130795 45 H 2.556606 3.927212 3.540227 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573786 5.083953 47 H 2.690426 4.482104 4.395358 9.435845 5.582044 48 H 3.436362 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036414 9.077371 9.031163 7.922453 6.712295 27 C 8.698161 9.605360 9.359125 8.136823 7.052816 28 C 10.081411 10.988581 10.717539 9.473053 8.413676 29 C 10.846758 11.853607 11.708625 10.518445 9.377634 30 C 10.332328 11.439331 11.457362 10.361735 9.131690 31 C 8.978973 10.109980 10.189821 9.146874 7.884993 32 H 7.949168 8.401124 8.133665 7.370239 6.859706 33 H 9.105740 10.072905 10.137745 9.239365 8.180782 34 H 5.103187 5.998811 5.846319 4.729874 3.535694 35 H 6.804418 8.074364 8.403194 7.546276 6.171289 36 H 2.932190 4.252798 5.275708 5.288993 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247640 9.040208 8.662878 7.388811 6.406130 42 H 11.923825 12.919569 12.745512 11.534625 10.415809 43 H 11.065124 12.224326 12.325104 11.275028 10.012266 44 H 7.095282 8.254018 8.567338 7.791149 6.554780 45 H 5.426150 6.526792 6.825730 6.107329 4.917489 46 H 6.440710 7.428296 7.307530 6.150614 4.920042 47 H 6.779496 7.936282 8.091790 7.127091 5.814736 48 H 7.831961 8.934996 8.935010 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616322 6.436185 7.197880 7.207478 33 H 3.174477 3.708098 4.121979 4.109854 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340717 9.143886 10.514508 11.166432 10.527511 38 H 10.055693 10.629348 12.014936 12.850697 12.390312 39 H 8.144610 8.173951 9.455463 10.593032 10.578324 40 H 5.893410 6.117273 7.455131 8.467769 8.313751 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324186 3.653421 4.731945 5.436458 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471666 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040862 4.990961 0.000000 35 H 2.835395 7.123701 4.775457 3.474625 0.000000 36 H 7.860972 8.761012 8.544516 5.215982 5.207847 37 H 9.150431 8.404525 9.278456 5.631531 6.818157 38 H 11.044726 9.156196 10.910981 7.022293 8.942662 39 H 9.441125 7.424202 9.518208 5.019142 8.084074 40 H 7.126794 6.495351 7.597735 2.752128 5.630497 41 H 3.369654 5.280613 4.270425 3.172605 4.523829 42 H 3.390749 7.979079 4.876936 6.933497 6.066671 43 H 2.136507 7.995575 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673822 3.644904 2.556493 45 H 4.109436 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270557 2.645871 3.063030 47 H 4.426082 8.601691 6.839900 3.874084 2.512167 48 H 3.062229 7.887435 5.749508 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804081 10.085922 7.324332 5.425826 42 H 11.096135 12.249481 13.922042 11.567599 9.485601 43 H 9.734721 11.177352 13.144219 11.543627 9.235728 44 H 6.030626 7.107234 9.061296 8.306277 6.113497 45 H 4.832589 5.528733 7.345071 6.678547 4.606688 46 H 5.807080 6.876325 8.453217 6.377309 4.041499 47 H 5.372213 6.965023 8.864995 7.545765 5.158422 48 H 6.703000 8.111939 9.924033 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494515 6.390570 6.054328 4.766694 4.410515 47 H 4.896104 6.869988 5.981361 4.904993 4.824704 48 H 3.557333 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669287024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2211. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1352 736. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 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 -0.000000000 0.000000716 0.000000348 2 9 0.000000312 0.000001114 0.000000663 3 9 -0.000000453 0.000000334 -0.000000114 4 8 -0.000000135 -0.000000038 -0.000000136 5 7 0.000000747 -0.000000255 0.000000368 6 7 0.000000658 -0.000000484 0.000000173 7 7 0.000001144 -0.000000501 0.000000358 8 7 -0.000000158 0.000000059 -0.000000110 9 7 -0.000000386 -0.000002075 -0.000001127 10 6 0.000000955 -0.000000827 0.000000229 11 6 0.000000829 -0.000000138 0.000000550 12 6 0.000000541 0.000000225 0.000000355 13 6 0.000000008 0.000000323 0.000000198 14 6 -0.000000185 0.000000652 0.000000165 15 6 -0.000000659 0.000000828 -0.000000011 16 6 -0.000000154 0.000000415 0.000000164 17 6 -0.000000065 0.000000280 0.000000104 18 6 -0.000000136 -0.000000011 -0.000000164 19 6 -0.000000533 -0.000001609 -0.000001121 20 6 -0.000000188 -0.000000476 -0.000000360 21 6 -0.000000040 -0.000000669 -0.000000237 22 6 -0.000000008 -0.000001104 -0.000000547 23 6 -0.000000222 -0.000001347 -0.000000699 24 6 -0.000000463 -0.000001141 -0.000000643 25 6 -0.000000356 -0.000000737 -0.000000568 26 6 -0.000000013 0.000000516 0.000000242 27 6 -0.000000208 0.000000326 0.000000027 28 6 -0.000000275 0.000000552 0.000000041 29 6 -0.000000111 0.000000897 0.000000346 30 6 0.000000085 0.000001089 0.000000546 31 6 0.000000098 0.000000926 0.000000431 32 1 0.000001034 -0.000001139 0.000000099 33 1 0.000000915 0.000000207 0.000000605 34 1 -0.000000161 -0.000000146 -0.000000160 35 1 -0.000000036 0.000000942 0.000000397 36 1 0.000000009 0.000000287 0.000000131 37 1 0.000000115 -0.000000472 -0.000000124 38 1 0.000000002 -0.000001179 -0.000000524 39 1 -0.000000632 -0.000001303 -0.000000961 40 1 -0.000000511 -0.000000591 -0.000000577 41 1 -0.000000328 0.000000037 -0.000000164 42 1 -0.000000156 0.000001039 0.000000374 43 1 0.000000206 0.000001387 0.000000732 44 1 0.000000644 0.000000465 0.000000608 45 1 0.000000541 0.000000052 0.000000318 46 1 -0.000000792 0.000000539 -0.000000232 47 1 -0.000000790 0.000001040 -0.000000013 48 1 -0.000000689 0.000000994 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000034 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= 3.18D-12 DEPred=-4.23D-12 R=-7.52D-01 Trust test=-7.52D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.32773793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-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 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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0.00000 0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-8.858163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979443 6.699205 2 9 0 -1.993399 10.817138 2.790044 3 9 0 2.391251 9.345358 -0.041546 4 8 0 1.083783 8.428268 4.480475 5 7 0 1.110922 11.214481 5.090747 6 7 0 2.125433 10.941165 5.939228 7 7 0 2.681441 12.650951 4.565649 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766271 4.199840 11.972367 10 6 0 3.039738 11.827362 5.584467 11 6 0 1.459941 12.231504 4.281590 12 6 0 -0.109707 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369707 7.119358 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681892 11.262227 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110574 6.362924 10.063665 22 6 0 0.820030 5.787082 10.912864 23 6 0 2.016341 5.273746 10.389949 24 6 0 2.265934 5.345740 9.012313 25 6 0 1.325513 5.920989 8.171960 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188308 9.284858 1.974576 28 6 0 1.302953 9.709535 0.659562 29 6 0 0.339074 10.493222 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997231 11.884331 6.085031 33 1 0 0.802088 12.631979 3.522953 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979397 4.143959 36 1 0 -2.733842 7.070007 8.960847 37 1 0 -1.020674 6.776309 10.485660 38 1 0 0.630844 5.739805 11.979831 39 1 0 3.190904 4.948736 8.607881 40 1 0 1.514024 5.969857 7.105402 41 1 0 1.960965 8.672113 2.421672 42 1 0 0.462182 10.806224 -0.986531 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941686 11.087886 4.836112 45 1 0 -0.251796 10.115167 6.146514 46 1 0 -0.489981 6.497028 3.635540 47 1 0 -2.265064 6.519400 3.637535 48 1 0 -1.371446 7.427341 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446987 3.884318 5.610106 2.852394 0.000000 6 N 5.938582 5.186283 6.195718 3.086689 1.350502 7 N 7.633005 5.326329 5.677800 4.515619 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179036 10 C 7.218848 5.844812 6.183276 4.074113 2.083198 11 C 6.596153 4.018793 5.280785 3.826964 1.345691 12 C 4.088702 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268573 17 C 1.714640 6.346359 9.526145 4.977155 5.927503 18 C 2.543228 6.358949 8.775520 4.072238 5.347597 19 C 8.188873 11.582981 12.242190 7.976689 9.179309 20 C 3.982868 7.642692 9.472002 4.748935 6.060294 21 C 4.699278 8.734450 10.829097 6.071586 7.054047 22 C 6.073834 9.959772 11.624507 6.958524 7.964818 23 C 6.764682 10.225740 11.204225 6.763324 8.012094 24 C 6.297187 9.316370 9.898738 5.606872 7.152262 25 C 4.981853 7.997029 8.962354 4.468998 6.128702 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949713 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715115 31 C 5.611390 1.354436 4.068842 3.688089 3.682702 32 H 8.006541 6.919790 6.823525 4.796577 3.125392 33 H 6.777111 3.412559 5.102252 4.320577 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851026 37 H 4.423466 8.746256 11.360604 6.574189 7.303846 38 H 6.770122 10.822114 12.673301 7.979558 8.812607 39 H 7.122451 9.755121 9.735622 5.795049 7.480383 40 H 4.926398 7.377023 7.952510 3.622035 5.632709 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150816 2.316420 6.159255 3.361929 2.072212 45 H 3.497266 3.846016 6.772769 2.721229 2.044538 46 H 4.208526 4.651718 5.471329 2.630653 5.189883 47 H 3.463543 4.388917 6.572895 3.945770 5.962625 48 H 4.611341 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445732 0.000000 9 N 9.194377 11.289712 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975580 0.000000 11 C 2.203547 1.322380 5.676520 11.356709 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970499 10.011732 4.295823 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743616 6.945637 3.172191 10.364943 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038452 8.044371 2.306736 7.760535 7.354151 18 C 5.252661 7.378512 1.378669 6.862472 6.560186 19 C 8.261059 10.413448 6.486665 1.163211 9.126782 20 C 5.643295 7.882909 2.462904 5.393125 6.869456 21 C 6.555227 8.806975 3.732661 4.832392 7.736134 22 C 7.280501 9.532297 4.877858 3.510302 8.354873 23 C 7.206972 9.422737 5.089866 2.592215 8.190841 24 C 6.385324 8.562217 4.252119 3.510843 7.372945 25 C 5.552218 7.754766 2.871216 4.833503 6.672251 26 C 4.023641 4.382609 4.427036 11.345402 4.659531 27 C 4.397730 4.502632 5.181923 11.509089 4.787842 28 C 5.483454 5.080323 6.531408 12.822022 5.635274 29 C 6.176064 5.530506 7.208081 13.915274 6.306243 30 C 5.916407 5.428753 6.690540 13.790251 6.208801 31 C 4.909163 4.873857 5.366007 12.571994 5.434685 32 H 2.101058 2.151169 6.370478 9.683257 1.081943 33 H 3.232411 2.149312 6.169838 12.299591 3.147114 34 H 3.262024 5.057116 1.907288 8.163255 4.409799 35 H 5.086765 6.131312 3.322083 10.947809 6.144511 36 H 6.908589 8.932525 3.350790 7.717421 8.207716 37 H 6.921998 9.124889 4.073554 5.635897 8.125379 38 H 8.110291 10.341130 5.835953 3.493201 9.152148 39 H 6.645762 8.713398 4.891959 3.494518 7.515277 40 H 5.142732 7.242253 2.525484 5.647382 6.241107 41 H 4.189135 4.576776 4.923734 10.699352 4.595935 42 H 7.123957 6.257383 8.281095 14.916245 7.131938 43 H 6.713336 6.094534 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767045 9.223694 3.752560 46 H 5.647807 6.985255 2.990135 9.638228 6.683539 47 H 6.642761 7.932542 3.470416 10.546411 7.752802 48 H 6.086724 6.954825 4.179229 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214535 4.789571 4.817726 3.915581 4.672538 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394233 8.972027 8.928024 8.919940 9.263372 20 C 7.400215 5.369015 5.282798 4.933538 5.478286 21 C 8.386843 6.411906 6.528337 6.146303 6.769058 22 C 9.268973 7.492019 7.594922 7.344602 7.885188 23 C 9.275345 7.683392 7.629001 7.543365 7.934268 24 C 8.393039 6.839673 6.597892 6.599035 6.872940 25 C 7.414557 5.641179 5.342679 5.237062 5.562509 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622775 3.664309 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715286 5.090103 4.354547 5.125932 5.093426 30 C 4.372145 4.400193 3.851721 4.424444 4.634137 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601432 4.874305 5.925385 34 H 4.414066 2.665861 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131686 5.747490 5.877019 4.951739 5.671660 37 H 8.625722 6.564961 6.820697 6.312896 7.046773 38 H 10.104082 8.352783 8.556479 8.275316 8.863563 39 H 8.645909 7.296828 6.939017 7.074728 7.214823 40 H 6.869139 5.155115 4.627036 4.613640 4.791254 41 H 4.047170 3.828714 2.726224 3.862668 3.817599 42 H 5.547977 6.138404 5.438438 6.176504 6.056733 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529491 7.903322 11.853696 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777427 7.956295 7.073803 8.928095 7.173415 33 H 5.731558 7.623404 7.225593 11.307017 8.092834 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379929 5.139738 5.008939 9.885367 6.130798 45 H 2.556609 3.927223 3.540232 8.132838 4.485809 46 H 2.766990 4.796157 4.187603 8.573795 5.083957 47 H 2.690425 4.482097 4.395357 9.435853 5.582046 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031161 7.922440 6.712282 27 C 8.698170 9.605366 9.359122 8.136810 7.052802 28 C 10.081420 10.988588 10.717536 9.473040 8.413663 29 C 10.846768 11.853614 11.708623 10.518433 9.377622 30 C 10.332338 11.439339 11.457360 10.361724 9.131678 31 C 8.978984 10.109988 10.189819 9.146862 7.884981 32 H 7.949184 8.401133 8.133639 7.370179 6.859650 33 H 9.105763 10.072920 10.137733 9.239328 8.180747 34 H 5.103197 5.998819 5.846317 4.729862 3.535678 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932185 4.252796 5.275711 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662874 7.388796 6.406114 42 H 11.923834 12.919576 12.745510 11.534612 10.415797 43 H 11.065135 12.224334 12.325102 11.275017 10.012255 44 H 7.095302 8.254034 8.567335 7.791130 6.554761 45 H 5.426172 6.526808 6.825726 6.107307 4.917465 46 H 6.440709 7.428297 7.307538 6.150628 4.920056 47 H 6.779489 7.936278 8.091797 7.127107 5.814753 48 H 7.831960 8.934998 8.935016 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616328 6.436194 7.197890 7.207487 33 H 3.174466 3.708080 4.121961 4.109840 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340737 9.143904 10.514526 11.166451 10.527531 38 H 10.055706 10.629361 12.014949 12.850710 12.390326 39 H 8.144588 8.173928 9.455441 10.593011 10.578303 40 H 5.893385 6.117247 7.455106 8.467746 8.313730 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637023 5.956951 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040854 4.990949 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860976 8.761015 8.544532 5.215983 5.207847 37 H 9.150452 8.404570 9.278503 5.631549 6.818165 38 H 11.044740 9.156224 10.911012 7.022305 8.942666 39 H 9.441105 7.424111 9.518149 5.019121 8.084068 40 H 7.126772 6.495266 7.597675 2.752095 5.630491 41 H 3.369654 5.280618 4.270405 3.172604 4.523829 42 H 3.390749 7.979090 4.876922 6.933497 6.066673 43 H 2.136507 7.995584 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246891 7.426851 6.270546 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512168 48 H 3.062227 7.887437 5.749499 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312198 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302936 4.960188 4.306941 0.000000 40 H 4.764176 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804098 10.085934 7.324307 5.425797 42 H 11.096136 12.249500 13.922055 11.567577 9.485579 43 H 9.734725 11.177373 13.144234 11.543608 9.235708 44 H 6.030640 7.107272 9.061321 8.306245 6.113461 45 H 4.832601 5.528773 7.345096 6.678513 4.606646 46 H 5.807075 6.876320 8.453215 6.377328 4.041521 47 H 5.372205 6.965007 8.864985 7.545788 5.158450 48 H 6.702995 8.111936 9.924032 8.087225 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410516 47 H 4.896102 6.869987 5.981360 4.904995 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671959486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2980 2773. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000024 0.000000736 0.000000277 2 9 0.000000310 0.000001098 0.000000688 3 9 -0.000000458 0.000000348 -0.000000122 4 8 -0.000000158 -0.000000058 -0.000000089 5 7 0.000000642 -0.000000086 0.000000356 6 7 0.000000851 -0.000000671 0.000000141 7 7 0.000000992 -0.000000510 0.000000462 8 7 -0.000000280 0.000000092 -0.000000113 9 7 -0.000000440 -0.000002038 -0.000001174 10 6 0.000000939 -0.000000749 0.000000224 11 6 0.000001014 -0.000000124 0.000000428 12 6 0.000000431 0.000000130 0.000000417 13 6 0.000000051 0.000000347 0.000000111 14 6 -0.000000194 0.000000694 0.000000210 15 6 -0.000000614 0.000000788 -0.000000035 16 6 -0.000000019 0.000000455 0.000000093 17 6 -0.000000030 0.000000267 0.000000136 18 6 -0.000000144 -0.000000068 -0.000000080 19 6 -0.000000246 -0.000001807 -0.000000864 20 6 -0.000000187 -0.000000496 -0.000000244 21 6 -0.000000054 -0.000000618 -0.000000343 22 6 -0.000000133 -0.000001019 -0.000000514 23 6 -0.000000361 -0.000001267 -0.000000767 24 6 -0.000000457 -0.000001140 -0.000000859 25 6 -0.000000400 -0.000000749 -0.000000569 26 6 -0.000000049 0.000000551 0.000000215 27 6 -0.000000230 0.000000363 0.000000009 28 6 -0.000000231 0.000000492 0.000000127 29 6 -0.000000138 0.000000922 0.000000312 30 6 0.000000085 0.000001104 0.000000489 31 6 0.000000171 0.000000878 0.000000530 32 1 0.000001010 -0.000001133 0.000000103 33 1 0.000000904 0.000000179 0.000000626 34 1 -0.000000174 -0.000000136 -0.000000151 35 1 -0.000000041 0.000000930 0.000000385 36 1 0.000000055 0.000000277 0.000000148 37 1 0.000000141 -0.000000439 -0.000000132 38 1 0.000000035 -0.000001169 -0.000000485 39 1 -0.000000610 -0.000001354 -0.000000950 40 1 -0.000000535 -0.000000612 -0.000000578 41 1 -0.000000335 0.000000058 -0.000000196 42 1 -0.000000155 0.000001042 0.000000360 43 1 0.000000192 0.000001393 0.000000730 44 1 0.000000649 0.000000472 0.000000549 45 1 0.000000534 0.000000049 0.000000358 46 1 -0.000000817 0.000000539 -0.000000245 47 1 -0.000000802 0.000001041 -0.000000008 48 1 -0.000000691 0.000000995 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000608 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 0.000000029 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= -1.27D-11 DEPred=-8.86D-12 R= 1.44D+00 Trust test= 1.44D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.72967452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 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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=-6.394265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110916 11.214486 5.090747 6 7 0 2.125432 10.941170 5.939223 7 7 0 2.681423 12.650970 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972366 10 6 0 3.039729 11.827376 5.584465 11 6 0 1.459925 12.231517 4.281596 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379648 15 6 0 -1.369698 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345703 9.012308 25 6 0 1.325498 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884348 6.085026 33 1 0 0.802067 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070016 8.960850 37 1 0 -1.020646 6.776364 10.485665 38 1 0 0.630868 5.739852 11.979838 39 1 0 3.190876 4.948674 8.607874 40 1 0 1.513999 5.969803 7.105395 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566011 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265054 6.519393 3.637532 48 1 0 -1.371434 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446978 3.884315 5.610105 2.852396 0.000000 6 N 5.938578 5.186280 6.195709 3.086687 1.350502 7 N 7.632996 5.326325 5.677807 4.515628 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179048 10 C 7.218842 5.844808 6.183272 4.074117 2.083198 11 C 6.596142 4.018790 5.280793 3.826973 1.345691 12 C 4.088693 3.015402 5.833692 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958517 7.964806 23 C 6.764682 10.225741 11.204229 6.763326 8.012103 24 C 6.297185 9.316378 9.898750 5.606884 7.152292 25 C 4.981851 7.997038 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006537 6.919785 6.823518 4.796579 3.125392 33 H 6.777097 3.412555 5.102270 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746237 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735642 5.795069 7.480429 40 H 4.926394 7.377040 7.952531 3.622063 5.632760 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189884 47 H 3.463552 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445740 0.000000 9 N 9.194394 11.289734 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975604 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970500 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038450 8.044365 2.306736 7.760534 7.354148 18 C 5.252663 7.378514 1.378669 6.862472 6.560190 19 C 8.261075 10.413468 6.486665 1.163211 9.126803 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555211 8.806957 3.732658 4.832392 7.736117 22 C 7.280491 9.532286 4.877856 3.510303 8.354863 23 C 7.206985 9.422753 5.089866 2.592215 8.190859 24 C 6.385361 8.562259 4.252120 3.510843 7.372989 25 C 5.552254 7.754806 2.871219 4.833503 6.672292 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530508 7.208082 13.915278 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370486 9.683285 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262026 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932516 3.350790 7.717418 8.207711 37 H 6.921962 9.124848 4.073549 5.635898 8.125340 38 H 8.110269 10.341104 5.835951 3.493201 9.152123 39 H 6.645816 8.713463 4.891962 3.494518 7.515344 40 H 5.142791 7.242317 2.525489 5.647382 6.241173 41 H 4.189127 4.576785 4.923737 10.699356 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094530 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647805 6.985263 2.990131 9.638221 6.683542 47 H 6.642760 7.932546 3.470413 10.546405 7.752803 48 H 6.086720 6.954829 4.179226 11.326932 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214526 4.789563 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394248 8.972032 8.928026 8.919939 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594915 7.344599 7.885188 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597903 6.599037 6.872932 25 C 7.414589 5.641198 5.342691 5.237064 5.562500 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470437 3.065842 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747482 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645963 7.296858 6.939036 7.074732 7.214812 40 H 6.869194 5.155150 4.627059 4.613644 4.791240 41 H 4.047181 3.828714 2.726225 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777429 7.956294 7.073808 8.928121 7.173425 33 H 5.731556 7.623393 7.225590 11.307030 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927214 3.540228 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573788 5.083954 47 H 2.690426 4.482103 4.395358 9.435847 5.582044 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052814 28 C 10.081413 10.988582 10.717539 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949169 8.401124 8.133660 7.370229 6.859696 33 H 9.105743 10.072907 10.137742 9.239359 8.180776 34 H 5.103188 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406127 42 H 11.923826 12.919570 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567338 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127094 5.814740 48 H 7.831961 8.934997 8.935011 7.822211 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197883 7.207480 33 H 3.174476 3.708096 4.121977 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340720 9.143888 10.514511 11.166435 10.527514 38 H 10.055695 10.629350 12.014938 12.850700 12.390314 39 H 8.144607 8.173947 9.455460 10.593029 10.578321 40 H 5.893406 6.117269 7.455127 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040860 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761012 8.544519 5.215982 5.207847 37 H 9.150434 8.404531 9.278463 5.631533 6.818158 38 H 11.044728 9.156199 10.910986 7.022295 8.942663 39 H 9.441122 7.424186 9.518198 5.019139 8.084073 40 H 7.126791 6.495337 7.597725 2.752123 5.630496 41 H 3.369654 5.280614 4.270422 3.172605 4.523829 42 H 3.390749 7.979082 4.876934 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085924 7.324328 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030629 7.107240 9.061300 8.306272 6.113491 45 H 4.832592 5.528739 7.345075 6.678542 4.606682 46 H 5.807079 6.876325 8.453217 6.377313 4.041503 47 H 5.372212 6.965021 8.864994 7.545769 5.158427 48 H 6.702999 8.111938 9.924033 8.087215 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669520396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2396 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2529 514. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000061 0.000000732 0.000000355 2 9 0.000000314 0.000001113 0.000000664 3 9 -0.000000446 0.000000331 -0.000000116 4 8 -0.000000143 -0.000000038 -0.000000127 5 7 0.000000872 -0.000000266 0.000000425 6 7 0.000000549 -0.000000453 0.000000096 7 7 0.000001208 -0.000000442 0.000000328 8 7 -0.000000187 0.000000041 -0.000000030 9 7 -0.000000433 -0.000002047 -0.000001170 10 6 0.000000955 -0.000000887 0.000000281 11 6 0.000000672 -0.000000211 0.000000554 12 6 0.000000593 0.000000287 0.000000356 13 6 0.000000006 0.000000315 0.000000201 14 6 -0.000000182 0.000000649 0.000000132 15 6 -0.000000666 0.000000834 -0.000000014 16 6 -0.000000091 0.000000393 0.000000200 17 6 -0.000000016 0.000000270 0.000000104 18 6 -0.000000087 -0.000000002 -0.000000234 19 6 -0.000000292 -0.000001753 -0.000000903 20 6 -0.000000199 -0.000000473 -0.000000369 21 6 -0.000000047 -0.000000653 -0.000000312 22 6 -0.000000151 -0.000001040 -0.000000495 23 6 -0.000000307 -0.000001297 -0.000000784 24 6 -0.000000452 -0.000001122 -0.000000804 25 6 -0.000000428 -0.000000703 -0.000000565 26 6 -0.000000017 0.000000515 0.000000239 27 6 -0.000000212 0.000000325 0.000000035 28 6 -0.000000282 0.000000558 0.000000037 29 6 -0.000000110 0.000000898 0.000000347 30 6 0.000000082 0.000001089 0.000000556 31 6 0.000000105 0.000000919 0.000000422 32 1 0.000001060 -0.000001132 0.000000107 33 1 0.000000929 0.000000218 0.000000606 34 1 -0.000000166 -0.000000141 -0.000000171 35 1 -0.000000041 0.000000948 0.000000395 36 1 -0.000000001 0.000000287 0.000000129 37 1 0.000000128 -0.000000482 -0.000000115 38 1 0.000000018 -0.000001190 -0.000000493 39 1 -0.000000602 -0.000001322 -0.000000949 40 1 -0.000000501 -0.000000601 -0.000000552 41 1 -0.000000331 0.000000038 -0.000000164 42 1 -0.000000156 0.000001040 0.000000372 43 1 0.000000206 0.000001388 0.000000731 44 1 0.000000642 0.000000451 0.000000615 45 1 0.000000536 0.000000052 0.000000303 46 1 -0.000000787 0.000000538 -0.000000229 47 1 -0.000000791 0.000001038 -0.000000013 48 1 -0.000000688 0.000000993 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000035 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= 2.59D-11 DEPred=-6.39D-12 R=-4.05D+00 Trust test=-4.05D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.32244625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-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 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13966 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 0.00000 0.00000 -0.00000 -0.00000 -3.11696 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01524 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 -0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-8.482940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979441 6.699204 2 9 0 -1.993400 10.817139 2.790044 3 9 0 2.391250 9.345357 -0.041547 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110924 11.214480 5.090747 6 7 0 2.125433 10.941163 5.939230 7 7 0 2.681445 12.650947 4.565650 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766273 4.199844 11.972368 10 6 0 3.039740 11.827358 5.584469 11 6 0 1.459944 12.231502 4.281590 12 6 0 -0.109707 10.439035 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344489 4.379651 15 6 0 -1.369709 7.119359 3.455902 16 6 0 -1.475291 7.895661 5.810218 17 6 0 -2.183647 7.277654 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981168 4.681894 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110577 6.362921 10.063665 22 6 0 0.820028 5.787079 10.912863 23 6 0 2.016341 5.273748 10.389949 24 6 0 2.265937 5.345746 9.012313 25 6 0 1.325515 5.920995 8.171961 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188307 9.284858 1.974575 28 6 0 1.302951 9.709534 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997232 11.884327 6.085033 33 1 0 0.802093 12.631978 3.522953 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210885 8.979398 4.143960 36 1 0 -2.733843 7.070004 8.960846 37 1 0 -1.020678 6.776301 10.485659 38 1 0 0.630840 5.739799 11.979831 39 1 0 3.190909 4.948746 8.607883 40 1 0 1.514028 5.969866 7.105404 41 1 0 1.960964 8.672112 2.421671 42 1 0 0.462181 10.806223 -0.986532 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941684 11.087887 4.836112 45 1 0 -0.251797 10.115168 6.146514 46 1 0 -0.489983 6.497029 3.635539 47 1 0 -2.265066 6.519401 3.637535 48 1 0 -1.371448 7.427342 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446989 3.884319 5.610107 2.852393 0.000000 6 N 5.938583 5.186284 6.195720 3.086689 1.350502 7 N 7.633007 5.326331 5.677800 4.515617 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384919 9 N 9.349231 12.699508 13.141581 9.011315 10.179033 10 C 7.218849 5.844814 6.183278 4.074112 2.083198 11 C 6.596155 4.018795 5.280784 3.826962 1.345691 12 C 4.088704 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597502 2.963547 5.059276 16 C 1.737234 4.233784 7.162047 2.932704 4.268572 17 C 1.714640 6.346360 9.526145 4.977155 5.927504 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242190 7.976690 9.179307 20 C 3.982869 7.642692 9.472002 4.748936 6.060292 21 C 4.699278 8.734451 10.829098 6.071587 7.054049 22 C 6.073834 9.959773 11.624508 6.958526 7.964819 23 C 6.764683 10.225740 11.204225 6.763324 8.012092 24 C 6.297187 9.316369 9.898736 5.606871 7.152257 25 C 4.981853 7.997028 8.962353 4.468997 6.128696 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949713 5.155985 30 C 6.931761 2.343705 3.610220 4.799927 4.715116 31 C 5.611391 1.354436 4.068842 3.688089 3.682703 32 H 8.006542 6.919791 6.823528 4.796576 3.125392 33 H 6.777114 3.412561 5.102250 4.320575 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249596 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257278 10.605984 6.040934 6.851028 37 H 4.423465 8.746259 11.360606 6.574191 7.303850 38 H 6.770121 10.822116 12.673303 7.979560 8.812610 39 H 7.122451 9.755119 9.735619 5.795046 7.480375 40 H 4.926398 7.377021 7.952507 3.622031 5.632701 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444256 44 H 4.150819 2.316420 6.159254 3.361929 2.072212 45 H 3.497267 3.846015 6.772769 2.721230 2.044538 46 H 4.208525 4.651717 5.471329 2.630654 5.189882 47 H 3.463541 4.388917 6.572894 3.945770 5.962625 48 H 4.611340 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445730 0.000000 9 N 9.194373 11.289706 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975574 0.000000 11 C 2.203547 1.322380 5.676519 11.356705 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970498 10.011732 4.295823 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743616 6.945636 3.172191 10.364945 6.792591 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038451 8.044372 2.306735 7.760535 7.354151 18 C 5.252659 7.378511 1.378669 6.862473 6.560184 19 C 8.261055 10.413443 6.486665 1.163211 9.126776 20 C 5.643292 7.882906 2.462904 5.393126 6.869452 21 C 6.555227 8.806976 3.732661 4.832392 7.736134 22 C 7.280501 9.532296 4.877858 3.510303 8.354872 23 C 7.206968 9.422732 5.089866 2.592215 8.190836 24 C 6.385317 8.562209 4.252118 3.510844 7.372936 25 C 5.552211 7.754759 2.871216 4.833503 6.672242 26 C 4.023642 4.382610 4.427036 11.345402 4.659532 27 C 4.397731 4.502632 5.181923 11.509089 4.787843 28 C 5.483456 5.080324 6.531408 12.822022 5.635276 29 C 6.176066 5.530508 7.208081 13.915275 6.306246 30 C 5.916409 5.428755 6.690540 13.790251 6.208804 31 C 4.909164 4.873859 5.366007 12.571994 5.434687 32 H 2.101058 2.151169 6.370475 9.683250 1.081943 33 H 3.232411 2.149312 6.169837 12.299588 3.147114 34 H 3.262023 5.057114 1.907288 8.163256 4.409797 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908589 8.932526 3.350790 7.717421 8.207716 37 H 6.922002 9.124894 4.073554 5.635897 8.125382 38 H 8.110293 10.341132 5.835954 3.493201 9.152149 39 H 6.645751 8.713386 4.891959 3.494518 7.515264 40 H 5.142721 7.242241 2.525483 5.647382 6.241094 41 H 4.189136 4.576775 4.923734 10.699352 4.595936 42 H 7.123959 6.257385 8.281095 14.916245 7.131941 43 H 6.713337 6.094536 7.452685 14.704768 6.976035 44 H 3.262761 3.955171 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985254 2.990136 9.638231 6.683538 47 H 6.642760 7.932542 3.470417 10.546414 7.752801 48 H 6.086724 6.954825 4.179229 11.326940 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214536 4.789572 4.817727 3.915581 4.672537 18 C 6.681033 4.387800 4.270130 3.670766 4.346688 19 C 10.394229 8.972026 8.928024 8.919940 9.263374 20 C 7.400213 5.369015 5.282798 4.933538 5.478287 21 C 8.386845 6.411909 6.528338 6.146304 6.769058 22 C 9.268973 7.492021 7.594924 7.344602 7.885188 23 C 9.275342 7.683391 7.629001 7.543366 7.934269 24 C 8.393033 6.839670 6.597891 6.599035 6.872942 25 C 7.414550 5.641176 5.342677 5.237062 5.562511 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601431 4.874306 5.925385 34 H 4.414064 2.665860 1.923667 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131688 5.747492 5.877019 4.951738 5.671659 37 H 8.625727 6.564966 6.820699 6.312897 7.046772 38 H 10.104085 8.352786 8.556481 8.275317 8.863563 39 H 8.645900 7.296823 6.939015 7.074728 7.214826 40 H 6.869129 5.155109 4.627033 4.613640 4.791257 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013520 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097447 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777425 7.956294 7.073800 8.928088 7.173411 33 H 5.731558 7.623406 7.225593 11.307014 8.092833 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940737 37 H 4.829015 2.741436 2.729872 4.583053 2.163398 38 H 6.866414 5.069153 4.648098 2.675473 3.408062 39 H 6.187460 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379930 5.139740 5.008940 9.885367 6.130799 45 H 2.556609 3.927224 3.540232 8.132838 4.485809 46 H 2.766990 4.796156 4.187603 8.573797 5.083958 47 H 2.690425 4.482095 4.395357 9.435855 5.582046 48 H 3.436361 5.706849 5.403199 10.241529 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036426 9.077380 9.031161 7.922439 6.712281 27 C 8.698171 9.605368 9.359122 8.136808 7.052800 28 C 10.081421 10.988589 10.717536 9.473039 8.413661 29 C 10.846769 11.853615 11.708623 10.518431 9.377620 30 C 10.332339 11.439340 11.457360 10.361722 9.131677 31 C 8.978986 10.109989 10.189819 9.146861 7.884980 32 H 7.949184 8.401131 8.133632 7.370168 6.859640 33 H 9.105765 10.072921 10.137730 9.239323 8.180742 34 H 5.103198 5.998820 5.846317 4.729860 3.535677 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932184 4.252795 5.275711 5.289000 4.291964 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247649 9.040216 8.662874 7.388794 6.406112 42 H 11.923835 12.919577 12.745510 11.534611 10.415796 43 H 11.065136 12.224335 12.325102 11.275015 10.012254 44 H 7.095305 8.254036 8.567335 7.791128 6.554758 45 H 5.426175 6.526810 6.825726 6.107305 4.917463 46 H 6.440709 7.428298 7.307540 6.150630 4.920058 47 H 6.779488 7.936278 8.091798 7.127110 5.814756 48 H 7.831960 8.934998 8.935017 7.822221 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436196 7.197893 7.207490 33 H 3.174465 3.708079 4.121959 4.109840 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106801 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340740 9.143906 10.514528 11.166453 10.527534 38 H 10.055708 10.629363 12.014951 12.850712 12.390328 39 H 8.144586 8.173925 9.455438 10.593009 10.578301 40 H 5.893382 6.117244 7.455103 8.467744 8.313727 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731939 5.436453 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471675 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040852 4.990947 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860977 8.761014 8.544535 5.215984 5.207847 37 H 9.150454 8.404573 9.278508 5.631551 6.818165 38 H 11.044742 9.156225 10.911015 7.022307 8.942666 39 H 9.441103 7.424096 9.518141 5.019119 8.084068 40 H 7.126769 6.495252 7.597667 2.752091 5.630490 41 H 3.369654 5.280619 4.270403 3.172604 4.523829 42 H 3.390749 7.979093 4.876922 6.933497 6.066673 43 H 2.136507 7.995587 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673829 3.644904 2.556496 45 H 4.109435 4.603037 3.785246 2.558525 3.022949 46 H 4.246890 7.426850 6.270545 2.645875 3.063030 47 H 4.426081 8.601688 6.839896 3.874087 2.512168 48 H 3.062226 7.887437 5.749499 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312195 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306942 0.000000 40 H 4.764177 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804100 10.085936 7.324304 5.425794 42 H 11.096136 12.249502 13.922057 11.567575 9.485577 43 H 9.734726 11.177375 13.144235 11.543606 9.235706 44 H 6.030643 7.107278 9.061324 8.306241 6.113457 45 H 4.832602 5.528778 7.345100 6.678509 4.606641 46 H 5.807074 6.876320 8.453215 6.377331 4.041525 47 H 5.372203 6.965005 8.864985 7.545792 5.158455 48 H 6.702994 8.111935 9.924033 8.087228 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494510 6.390564 6.054323 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128207 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672069973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000014 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3054 2486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000013 0.000000729 0.000000269 2 9 0.000000311 0.000001098 0.000000685 3 9 -0.000000458 0.000000349 -0.000000122 4 8 -0.000000158 -0.000000059 -0.000000092 5 7 0.000000616 -0.000000054 0.000000314 6 7 0.000000897 -0.000000708 0.000000208 7 7 0.000000924 -0.000000547 0.000000458 8 7 -0.000000273 0.000000091 -0.000000125 9 7 -0.000000420 -0.000002051 -0.000001155 10 6 0.000000945 -0.000000714 0.000000194 11 6 0.000001083 -0.000000065 0.000000410 12 6 0.000000397 0.000000099 0.000000412 13 6 0.000000050 0.000000331 0.000000104 14 6 -0.000000193 0.000000691 0.000000217 15 6 -0.000000616 0.000000790 -0.000000032 16 6 -0.000000067 0.000000485 0.000000038 17 6 -0.000000032 0.000000269 0.000000136 18 6 -0.000000152 -0.000000083 -0.000000018 19 6 -0.000000328 -0.000001756 -0.000000938 20 6 -0.000000186 -0.000000496 -0.000000244 21 6 -0.000000026 -0.000000630 -0.000000341 22 6 -0.000000089 -0.000001039 -0.000000527 23 6 -0.000000365 -0.000001264 -0.000000772 24 6 -0.000000454 -0.000001150 -0.000000802 25 6 -0.000000397 -0.000000755 -0.000000538 26 6 -0.000000035 0.000000551 0.000000213 27 6 -0.000000231 0.000000364 0.000000009 28 6 -0.000000228 0.000000488 0.000000134 29 6 -0.000000131 0.000000920 0.000000306 30 6 0.000000077 0.000001108 0.000000491 31 6 0.000000161 0.000000882 0.000000538 32 1 0.000001000 -0.000001138 0.000000102 33 1 0.000000917 0.000000164 0.000000648 34 1 -0.000000169 -0.000000135 -0.000000150 35 1 -0.000000038 0.000000929 0.000000389 36 1 0.000000054 0.000000276 0.000000148 37 1 0.000000139 -0.000000435 -0.000000128 38 1 0.000000040 -0.000001166 -0.000000499 39 1 -0.000000622 -0.000001353 -0.000000946 40 1 -0.000000530 -0.000000616 -0.000000592 41 1 -0.000000337 0.000000060 -0.000000197 42 1 -0.000000155 0.000001044 0.000000359 43 1 0.000000191 0.000001394 0.000000729 44 1 0.000000649 0.000000477 0.000000548 45 1 0.000000532 0.000000047 0.000000374 46 1 -0.000000816 0.000000539 -0.000000246 47 1 -0.000000799 0.000001043 -0.000000008 48 1 -0.000000690 0.000000996 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000609 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 0.000000033 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= 6.82D-12 DEPred=-8.48D-12 R=-8.04D-01 Trust test=-8.04D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.26468857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000021 0.000004 NO Predicted change in Energy=-8.480485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214485 5.090746 6 7 0 2.125432 10.941169 5.939222 7 7 0 2.681423 12.650970 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972366 10 6 0 3.039730 11.827376 5.584465 11 6 0 1.459925 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379648 15 6 0 -1.369698 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787107 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884348 6.085026 33 1 0 0.802067 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070015 8.960850 37 1 0 -1.020647 6.776364 10.485665 38 1 0 0.630867 5.739852 11.979838 39 1 0 3.190876 4.948674 8.607874 40 1 0 1.513999 5.969803 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265054 6.519393 3.637532 48 1 0 -1.371435 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186280 6.195709 3.086686 1.350502 7 N 7.632996 5.326325 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179048 10 C 7.218843 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018789 5.280794 3.826973 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763326 8.012103 24 C 6.297185 9.316378 9.898750 5.606884 7.152292 25 C 4.981851 7.997038 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823518 4.796579 3.125392 33 H 6.777098 3.412555 5.102270 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746237 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735642 5.795069 7.480429 40 H 4.926394 7.377040 7.952531 3.622063 5.632760 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445740 0.000000 9 N 9.194394 11.289735 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975604 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172188 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038450 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261075 10.413469 6.486665 1.163211 9.126803 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555211 8.806957 3.732658 4.832392 7.736118 22 C 7.280491 9.532286 4.877856 3.510303 8.354863 23 C 7.206985 9.422753 5.089866 2.592215 8.190859 24 C 6.385361 8.562260 4.252120 3.510843 7.372989 25 C 5.552254 7.754806 2.871219 4.833503 6.672292 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509094 4.787840 28 C 5.483446 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571997 5.434681 32 H 2.101058 2.151168 6.370486 9.683286 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262026 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932516 3.350790 7.717418 8.207712 37 H 6.921962 9.124848 4.073549 5.635898 8.125340 38 H 8.110269 10.341104 5.835951 3.493201 9.152123 39 H 6.645816 8.713464 4.891963 3.494518 7.515344 40 H 5.142790 7.242317 2.525489 5.647383 6.241173 41 H 4.189127 4.576785 4.923737 10.699357 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094530 7.452685 14.704771 6.976026 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647805 6.985263 2.990132 9.638222 6.683542 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394248 8.972032 8.928027 8.919940 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597903 6.599037 6.872932 25 C 7.414589 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470437 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645963 7.296858 6.939036 7.074732 7.214812 40 H 6.869194 5.155150 4.627060 4.613644 4.791240 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956295 7.073808 8.928121 7.173426 33 H 5.731556 7.623393 7.225591 11.307030 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712294 27 C 8.698163 9.605361 9.359125 8.136822 7.052814 28 C 10.081413 10.988582 10.717539 9.473052 8.413674 29 C 10.846760 11.853608 11.708625 10.518444 9.377632 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949170 8.401125 8.133660 7.370229 6.859696 33 H 9.105743 10.072907 10.137742 9.239359 8.180777 34 H 5.103189 5.998813 5.846319 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406128 42 H 11.923826 12.919571 12.745512 11.534623 10.415808 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567338 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440711 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197882 7.207480 33 H 3.174476 3.708096 4.121977 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340720 9.143889 10.514511 11.166435 10.527514 38 H 10.055695 10.629351 12.014939 12.850700 12.390314 39 H 8.144607 8.173948 9.455460 10.593030 10.578321 40 H 5.893406 6.117270 7.455127 8.467766 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040860 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761013 8.544519 5.215982 5.207847 37 H 9.150434 8.404532 9.278463 5.631533 6.818158 38 H 11.044728 9.156200 10.910986 7.022295 8.942662 39 H 9.441122 7.424186 9.518198 5.019139 8.084073 40 H 7.126791 6.495337 7.597725 2.752123 5.630496 41 H 3.369654 5.280614 4.270422 3.172605 4.523829 42 H 3.390749 7.979082 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022952 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085925 7.324329 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030630 7.107240 9.061300 8.306272 6.113491 45 H 4.832592 5.528739 7.345075 6.678542 4.606682 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545770 5.158427 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669305070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3464 3389. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000018 0.000000712 0.000000376 2 9 0.000000312 0.000001113 0.000000666 3 9 -0.000000449 0.000000332 -0.000000111 4 8 -0.000000124 -0.000000041 -0.000000130 5 7 0.000000742 -0.000000303 0.000000382 6 7 0.000000636 -0.000000492 0.000000203 7 7 0.000001183 -0.000000561 0.000000427 8 7 -0.000000112 0.000000049 -0.000000119 9 7 -0.000000415 -0.000002059 -0.000001153 10 6 0.000000967 -0.000000749 0.000000143 11 6 0.000000804 -0.000000098 0.000000535 12 6 0.000000564 0.000000248 0.000000341 13 6 -0.000000011 0.000000291 0.000000209 14 6 -0.000000176 0.000000639 0.000000161 15 6 -0.000000676 0.000000846 -0.000000010 16 6 -0.000000196 0.000000423 0.000000175 17 6 -0.000000073 0.000000294 0.000000074 18 6 -0.000000149 -0.000000017 -0.000000133 19 6 -0.000000398 -0.000001685 -0.000001000 20 6 -0.000000175 -0.000000475 -0.000000375 21 6 -0.000000057 -0.000000654 -0.000000267 22 6 -0.000000095 -0.000001063 -0.000000511 23 6 -0.000000252 -0.000001334 -0.000000736 24 6 -0.000000449 -0.000001138 -0.000000730 25 6 -0.000000396 -0.000000714 -0.000000585 26 6 -0.000000016 0.000000520 0.000000236 27 6 -0.000000197 0.000000321 0.000000024 28 6 -0.000000291 0.000000571 0.000000022 29 6 -0.000000103 0.000000890 0.000000355 30 6 0.000000088 0.000001085 0.000000557 31 6 0.000000091 0.000000934 0.000000406 32 1 0.000001026 -0.000001153 0.000000106 33 1 0.000000904 0.000000215 0.000000602 34 1 -0.000000170 -0.000000141 -0.000000167 35 1 -0.000000029 0.000000946 0.000000397 36 1 0.000000007 0.000000289 0.000000123 37 1 0.000000130 -0.000000472 -0.000000120 38 1 0.000000014 -0.000001175 -0.000000504 39 1 -0.000000620 -0.000001324 -0.000000959 40 1 -0.000000508 -0.000000607 -0.000000565 41 1 -0.000000330 0.000000036 -0.000000157 42 1 -0.000000157 0.000001040 0.000000375 43 1 0.000000206 0.000001386 0.000000731 44 1 0.000000643 0.000000461 0.000000618 45 1 0.000000542 0.000000053 0.000000316 46 1 -0.000000781 0.000000535 -0.000000229 47 1 -0.000000784 0.000001038 -0.000000016 48 1 -0.000000687 0.000000990 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000024 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= -8.64D-12 DEPred=-8.48D-12 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.01223026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-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 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.278250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979443 6.699204 2 9 0 -1.993400 10.817136 2.790043 3 9 0 2.391254 9.345361 -0.041545 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110921 11.214481 5.090747 6 7 0 2.125432 10.941164 5.939228 7 7 0 2.681438 12.650954 4.565653 8 7 0 -0.489314 7.380106 6.492299 9 7 0 3.766271 4.199839 11.972367 10 6 0 3.039736 11.827363 5.584468 11 6 0 1.459937 12.231507 4.281593 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379650 15 6 0 -1.369706 7.119357 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183646 7.277656 8.054276 18 6 0 -0.864022 7.030414 7.772157 19 6 0 2.981167 4.681890 11.262227 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110570 6.362934 10.063666 22 6 0 0.820034 5.787091 10.912865 23 6 0 2.016341 5.273746 10.389948 24 6 0 2.265930 5.345730 9.012311 25 6 0 1.325508 5.920980 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302954 9.709537 0.659562 29 6 0 0.339075 10.493223 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099959 32 1 0 3.997228 11.884333 6.085032 33 1 0 0.802084 12.631982 3.522958 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210885 8.979395 4.143958 36 1 0 -2.733841 7.070008 8.960847 37 1 0 -1.020665 6.776326 10.485661 38 1 0 0.630852 5.739822 11.979833 39 1 0 3.190896 4.948718 8.607879 40 1 0 1.514016 5.969840 7.105400 41 1 0 1.960967 8.672115 2.421673 42 1 0 0.462184 10.806225 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941687 11.087884 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489980 6.497027 3.635539 47 1 0 -2.265062 6.519398 3.637533 48 1 0 -1.371444 7.427340 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446985 3.884319 5.610106 2.852394 0.000000 6 N 5.938581 5.186283 6.195716 3.086688 1.350502 7 N 7.633003 5.326330 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179036 10 C 7.218846 5.844812 6.183275 4.074113 2.083198 11 C 6.596151 4.018794 5.280787 3.826966 1.345691 12 C 4.088700 3.015403 5.833691 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715543 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927501 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179310 20 C 3.982868 7.642692 9.472002 4.748935 6.060293 21 C 4.699279 8.734447 10.829094 6.071582 7.054039 22 C 6.073834 9.959769 11.624505 6.958522 7.964812 23 C 6.764682 10.225740 11.204225 6.763324 8.012094 24 C 6.297186 9.316372 9.898740 5.606875 7.152269 25 C 4.981853 7.997032 8.962357 4.469002 6.128708 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949713 5.155984 30 C 6.931760 2.343705 3.610220 4.799927 4.715115 31 C 5.611390 1.354436 4.068841 3.688089 3.682702 32 H 8.006540 6.919790 6.823524 4.796577 3.125392 33 H 6.777109 3.412560 5.102256 4.320579 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851024 37 H 4.423466 8.746250 11.360599 6.574183 7.303833 38 H 6.770122 10.822110 12.673297 7.979553 8.812597 39 H 7.122450 9.755125 9.735627 5.795055 7.480394 40 H 4.926397 7.377028 7.952515 3.622043 5.632723 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150814 2.316420 6.159254 3.361929 2.072212 45 H 3.497263 3.846016 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471331 2.630653 5.189883 47 H 3.463545 4.388917 6.572896 3.945770 5.962625 48 H 4.611342 3.467548 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445733 0.000000 9 N 9.194378 11.289713 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975581 0.000000 11 C 2.203547 1.322380 5.676521 11.356710 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298018 4.422617 2.970498 10.011733 4.295823 14 C 4.612068 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364943 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038450 8.044368 2.306736 7.760535 7.354149 18 C 5.252659 7.378511 1.378669 6.862472 6.560185 19 C 8.261060 10.413449 6.486665 1.163211 9.126782 20 C 5.643294 7.882908 2.462904 5.393126 6.869455 21 C 6.555218 8.806966 3.732660 4.832392 7.736125 22 C 7.280494 9.532289 4.877858 3.510303 8.354865 23 C 7.206972 9.422737 5.089866 2.592215 8.190841 24 C 6.385332 8.562226 4.252119 3.510843 7.372954 25 C 5.552226 7.754775 2.871217 4.833503 6.672259 26 C 4.023640 4.382610 4.427036 11.345403 4.659531 27 C 4.397728 4.502633 5.181923 11.509089 4.787842 28 C 5.483452 5.080325 6.531408 12.822022 5.635273 29 C 6.176062 5.530508 7.208081 13.915275 6.306243 30 C 5.916406 5.428754 6.690540 13.790251 6.208801 31 C 4.909162 4.873858 5.366007 12.571994 5.434685 32 H 2.101058 2.151168 6.370478 9.683258 1.081943 33 H 3.232411 2.149312 6.169838 12.299592 3.147114 34 H 3.262023 5.057118 1.907288 8.163256 4.409800 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908587 8.932522 3.350790 7.717420 8.207714 37 H 6.921983 9.124873 4.073552 5.635897 8.125363 38 H 8.110280 10.341118 5.835953 3.493201 9.152135 39 H 6.645775 8.713414 4.891960 3.494518 7.515292 40 H 5.142747 7.242269 2.525485 5.647382 6.241124 41 H 4.189133 4.576778 4.923734 10.699352 4.595935 42 H 7.123956 6.257385 8.281095 14.916245 7.131937 43 H 6.713335 6.094534 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223694 3.752560 46 H 5.647806 6.985257 2.990134 9.638228 6.683540 47 H 6.642760 7.932543 3.470416 10.546411 7.752802 48 H 6.086723 6.954826 4.179228 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481250 17 C 7.214532 4.789569 4.817725 3.915581 4.672538 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394234 8.972027 8.928024 8.919940 9.263372 20 C 7.400214 5.369014 5.282798 4.933538 5.478287 21 C 8.386835 6.411900 6.528333 6.146302 6.769059 22 C 9.268966 7.492014 7.594920 7.344601 7.885189 23 C 9.275345 7.683392 7.629001 7.543365 7.934268 24 C 8.393046 6.839677 6.597895 6.599035 6.872939 25 C 7.414564 5.641184 5.342682 5.237063 5.562507 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601433 4.874307 5.925387 34 H 4.414068 2.665861 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131683 5.747488 5.877018 4.951739 5.671661 37 H 8.625708 6.564951 6.820690 6.312894 7.046774 38 H 10.104071 8.352776 8.556475 8.275315 8.863564 39 H 8.645922 7.296836 6.939023 7.074729 7.214821 40 H 6.869153 5.155125 4.627043 4.613642 4.791251 41 H 4.047172 3.828713 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056734 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091290 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770021 32 H 6.777426 7.956293 7.073802 8.928096 7.173414 33 H 5.731558 7.623401 7.225592 11.307018 8.092833 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784472 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379929 5.139736 5.008938 9.885368 6.130797 45 H 2.556608 3.927220 3.540230 8.132839 4.485808 46 H 2.766990 4.796157 4.187603 8.573794 5.083957 47 H 2.690425 4.482098 4.395358 9.435853 5.582046 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036421 9.077376 9.031161 7.922443 6.712285 27 C 8.698167 9.605364 9.359122 8.136812 7.052805 28 C 10.081417 10.988585 10.717536 9.473043 8.413665 29 C 10.846765 11.853611 11.708623 10.518435 9.377624 30 C 10.332335 11.439337 11.457360 10.361726 9.131681 31 C 8.978981 10.109986 10.189819 9.146865 7.884984 32 H 7.949175 8.401124 8.133639 7.370188 6.859659 33 H 9.105755 10.072914 10.137733 9.239335 8.180754 34 H 5.103194 5.998816 5.846317 4.729864 3.535682 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247645 9.040212 8.662874 7.388799 6.406117 42 H 11.923831 12.919574 12.745509 11.534615 10.415800 43 H 11.065132 12.224331 12.325102 11.275019 10.012257 44 H 7.095297 8.254029 8.567335 7.791135 6.554765 45 H 5.426166 6.526803 6.825726 6.107312 4.917471 46 H 6.440710 7.428298 7.307537 6.150626 4.920054 47 H 6.779492 7.936280 8.091797 7.127105 5.814750 48 H 7.831961 8.934998 8.935015 7.822218 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616327 6.436192 7.197889 7.207487 33 H 3.174469 3.708084 4.121965 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340732 9.143898 10.514521 11.166446 10.527526 38 H 10.055702 10.629357 12.014945 12.850706 12.390322 39 H 8.144593 8.173933 9.455446 10.593016 10.578308 40 H 5.893391 6.117253 7.455112 8.467752 8.313735 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436455 5.219780 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926337 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040855 4.990951 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860976 8.761012 8.544529 5.215983 5.207847 37 H 9.150446 8.404553 9.278489 5.631543 6.818162 38 H 11.044736 9.156210 10.911001 7.022301 8.942665 39 H 9.441110 7.424128 9.518161 5.019126 8.084070 40 H 7.126778 6.495284 7.597689 2.752103 5.630492 41 H 3.369654 5.280616 4.270409 3.172604 4.523829 42 H 3.390749 7.979089 4.876926 6.933497 6.066673 43 H 2.136507 7.995584 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022950 46 H 4.246891 7.426851 6.270549 2.645874 3.063030 47 H 4.426081 8.601689 6.839898 3.874086 2.512167 48 H 3.062227 7.887436 5.749502 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312202 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804093 10.085930 7.324312 5.425804 42 H 11.096136 12.249495 13.922051 11.567582 9.485584 43 H 9.734725 11.177367 13.144229 11.543612 9.235713 44 H 6.030638 7.107262 9.061314 8.306252 6.113470 45 H 4.832598 5.528762 7.345089 6.678521 4.606657 46 H 5.807076 6.876322 8.453217 6.377325 4.041517 47 H 5.372207 6.965012 8.864989 7.545784 5.158444 48 H 6.702996 8.111937 9.924033 8.087223 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054324 4.766695 4.410516 47 H 4.896103 6.869987 5.981360 4.904995 4.824704 48 H 3.557334 5.128208 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671696202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3378. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3137 1508. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 0.000000729 0.000000294 2 9 0.000000321 0.000001095 0.000000681 3 9 -0.000000450 0.000000344 -0.000000122 4 8 -0.000000161 -0.000000058 -0.000000084 5 7 0.000000678 -0.000000079 0.000000345 6 7 0.000000816 -0.000000674 0.000000188 7 7 0.000000984 -0.000000525 0.000000439 8 7 -0.000000222 0.000000073 -0.000000110 9 7 -0.000000382 -0.000002078 -0.000001120 10 6 0.000000943 -0.000000742 0.000000197 11 6 0.000000974 -0.000000105 0.000000422 12 6 0.000000461 0.000000145 0.000000394 13 6 0.000000049 0.000000322 0.000000127 14 6 -0.000000185 0.000000661 0.000000201 15 6 -0.000000635 0.000000808 -0.000000033 16 6 -0.000000128 0.000000491 0.000000075 17 6 -0.000000029 0.000000283 0.000000107 18 6 -0.000000154 -0.000000077 -0.000000035 19 6 -0.000000503 -0.000001639 -0.000001098 20 6 -0.000000187 -0.000000482 -0.000000296 21 6 -0.000000026 -0.000000640 -0.000000286 22 6 0.000000004 -0.000001079 -0.000000553 23 6 -0.000000279 -0.000001319 -0.000000709 24 6 -0.000000472 -0.000001157 -0.000000683 25 6 -0.000000364 -0.000000765 -0.000000551 26 6 -0.000000031 0.000000545 0.000000202 27 6 -0.000000225 0.000000355 0.000000015 28 6 -0.000000250 0.000000510 0.000000108 29 6 -0.000000121 0.000000911 0.000000314 30 6 0.000000075 0.000001103 0.000000515 31 6 0.000000145 0.000000895 0.000000507 32 1 0.000001019 -0.000001140 0.000000112 33 1 0.000000923 0.000000180 0.000000648 34 1 -0.000000176 -0.000000130 -0.000000161 35 1 -0.000000031 0.000000936 0.000000389 36 1 0.000000038 0.000000275 0.000000150 37 1 0.000000128 -0.000000435 -0.000000129 38 1 0.000000023 -0.000001156 -0.000000519 39 1 -0.000000643 -0.000001341 -0.000000960 40 1 -0.000000532 -0.000000617 -0.000000589 41 1 -0.000000342 0.000000059 -0.000000189 42 1 -0.000000156 0.000001044 0.000000360 43 1 0.000000193 0.000001393 0.000000727 44 1 0.000000651 0.000000466 0.000000569 45 1 0.000000530 0.000000050 0.000000358 46 1 -0.000000807 0.000000538 -0.000000242 47 1 -0.000000794 0.000001039 -0.000000012 48 1 -0.000000689 0.000000990 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000029 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= 3.64D-12 DEPred=-3.28D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.75949274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 -0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 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-0.00000 0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-6.679350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993401 10.817130 2.790041 3 9 0 2.391261 9.345371 -0.041542 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110914 11.214486 5.090747 6 7 0 2.125430 10.941170 5.939222 7 7 0 2.681418 12.650974 4.565658 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766263 4.199823 11.972365 10 6 0 3.039726 11.827378 5.584466 11 6 0 1.459921 12.231520 4.281599 12 6 0 -0.109711 10.439033 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810215 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981161 4.681877 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110555 6.362962 10.063670 22 6 0 0.820047 5.787116 10.912868 23 6 0 2.016337 5.273737 10.389947 24 6 0 2.265913 5.345692 9.012306 25 6 0 1.325494 5.920946 8.171954 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493226 0.044144 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997220 11.884351 6.085027 33 1 0 0.802062 12.631996 3.522969 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979388 4.143953 36 1 0 -2.733836 7.070018 8.960850 37 1 0 -1.020637 6.776382 10.485667 38 1 0 0.630877 5.739870 11.979840 39 1 0 3.190866 4.948654 8.607871 40 1 0 1.513990 5.969784 7.105392 41 1 0 1.960974 8.672121 2.421675 42 1 0 0.462188 10.806228 -0.986530 43 1 0 -1.566010 11.471822 0.357066 44 1 0 -0.941693 11.087879 4.836112 45 1 0 -0.251799 10.115164 6.146514 46 1 0 -0.489969 6.497024 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371432 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884315 5.610105 2.852397 0.000000 6 N 5.938576 5.186279 6.195707 3.086686 1.350502 7 N 7.632993 5.326325 5.677808 4.515630 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179050 10 C 7.218840 5.844808 6.183271 4.074117 2.083198 11 C 6.596139 4.018790 5.280795 3.826975 1.345691 12 C 4.088690 3.015402 5.833691 2.422628 1.446305 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526146 4.977153 5.927494 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582983 12.242194 7.976692 9.179322 20 C 3.982868 7.642690 9.472004 4.748936 6.060296 21 C 4.699279 8.734437 10.829088 6.071573 7.054022 22 C 6.073835 9.959761 11.624500 6.958514 7.964800 23 C 6.764681 10.225741 11.204228 6.763326 8.012104 24 C 6.297185 9.316381 9.898752 5.606888 7.152300 25 C 4.981851 7.997040 8.962369 4.469016 6.128739 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155982 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006535 6.919785 6.823516 4.796579 3.125392 33 H 6.777094 3.412555 5.102274 4.320591 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040931 6.851016 37 H 4.423468 8.746231 11.360584 6.574165 7.303796 38 H 6.770124 10.822097 12.673287 7.979541 8.812574 39 H 7.122448 9.755141 9.735647 5.795075 7.480442 40 H 4.926393 7.377045 7.952537 3.622072 5.632775 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374136 2.555514 4.510065 5.769501 5.444252 44 H 4.150801 2.316419 6.159255 3.361929 2.072212 45 H 3.497253 3.846016 6.772768 2.721229 2.044539 46 H 4.208532 4.651719 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467550 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445741 0.000000 9 N 9.194396 11.289737 7.632512 0.000000 10 C 1.321800 1.358184 5.749482 9.975606 0.000000 11 C 2.203547 1.322380 5.676526 11.356727 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422621 2.970500 10.011735 4.295824 14 C 4.612068 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945643 3.172187 10.364936 6.792593 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038447 8.044362 2.306736 7.760533 7.354145 18 C 5.252662 7.378513 1.378669 6.862472 6.560189 19 C 8.261076 10.413470 6.486665 1.163211 9.126805 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555203 8.806948 3.732658 4.832392 7.736109 22 C 7.280484 9.532278 4.877856 3.510302 8.354856 23 C 7.206986 9.422755 5.089865 2.592215 8.190860 24 C 6.385370 8.562270 4.252121 3.510843 7.373000 25 C 5.552264 7.754817 2.871220 4.833503 6.672303 26 C 4.023634 4.382613 4.427037 11.345405 4.659528 27 C 4.397720 4.502639 5.181924 11.509093 4.787839 28 C 5.483444 5.080329 6.531409 12.822025 5.635268 29 C 6.176055 5.530508 7.208082 13.915278 6.306237 30 C 5.916400 5.428751 6.690540 13.790254 6.208795 31 C 4.909157 4.873856 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370487 9.683288 1.081943 33 H 3.232411 2.149312 6.169843 12.299607 3.147114 34 H 3.262026 5.057128 1.907289 8.163257 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908583 8.932512 3.350790 7.717417 8.207708 37 H 6.921947 9.124831 4.073547 5.635898 8.125323 38 H 8.110257 10.341091 5.835950 3.493201 9.152110 39 H 6.645832 8.713482 4.891963 3.494518 7.515362 40 H 5.142809 7.242336 2.525490 5.647382 6.241193 41 H 4.189125 4.576787 4.923737 10.699356 4.595933 42 H 7.123947 6.257385 8.281096 14.916248 7.131931 43 H 6.713329 6.094530 7.452685 14.704771 6.976026 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767046 9.223699 3.752562 46 H 5.647805 6.985265 2.990130 9.638220 6.683543 47 H 6.642759 7.932547 3.470413 10.546404 7.752803 48 H 6.086719 6.954830 4.179225 11.326931 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214523 4.789561 4.817723 3.915582 4.672542 18 C 6.681031 4.387795 4.270128 3.670766 4.346688 19 C 10.394249 8.972032 8.928026 8.919939 9.263366 20 C 7.400219 5.369014 5.282798 4.933538 5.478284 21 C 8.386817 6.411884 6.528324 6.146299 6.769061 22 C 9.268954 7.492002 7.594912 7.344598 7.885189 23 C 9.275358 7.683395 7.629003 7.543365 7.934263 24 C 8.393082 6.839697 6.597907 6.599037 6.872930 25 C 7.414599 5.641204 5.342695 5.237065 5.562498 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588007 2.534612 3.622775 3.664312 28 C 4.416349 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858711 3.601440 4.874309 5.925394 34 H 4.414077 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671666 37 H 8.625668 6.564919 6.820672 6.312888 7.046779 38 H 10.104046 8.352755 8.556463 8.275311 8.863566 39 H 8.645978 7.296867 6.939041 7.074733 7.214808 40 H 6.869211 5.155162 4.627067 4.613646 4.791236 41 H 4.047183 3.828714 2.726225 3.862670 3.817601 42 H 5.547982 6.138404 5.438438 6.176504 6.056736 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717194 1.091096 2.189653 2.811292 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091297 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979262 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777429 7.956292 7.073807 8.928124 7.173426 33 H 5.731556 7.623390 7.225589 11.307032 8.092836 34 H 2.423436 4.173217 3.158107 7.099992 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163398 38 H 6.866411 5.069157 4.648098 2.675473 3.408061 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752854 6.897615 42 H 7.643362 10.059194 9.629652 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139725 5.008933 9.885372 6.130795 45 H 2.556606 3.927211 3.540226 8.132843 4.485807 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482105 4.395359 9.435846 5.582045 48 H 3.436362 5.706854 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077370 9.031162 7.922454 6.712297 27 C 8.698160 9.605358 9.359124 8.136824 7.052817 28 C 10.081409 10.988579 10.717538 9.473054 8.413677 29 C 10.846757 11.853605 11.708625 10.518446 9.377635 30 C 10.332326 11.439330 11.457362 10.361736 9.131691 31 C 8.978972 10.109978 10.189821 9.146875 7.884994 32 H 7.949160 8.401116 8.133662 7.370241 6.859708 33 H 9.105736 10.072900 10.137743 9.239368 8.180785 34 H 5.103185 5.998810 5.846318 4.729875 3.535695 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932191 4.252799 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142709 1.084191 41 H 8.247638 9.040207 8.662878 7.388812 6.406131 42 H 11.923823 12.919567 12.745512 11.534626 10.415810 43 H 11.065123 12.224324 12.325103 11.275029 10.012267 44 H 7.095279 8.254016 8.567338 7.791151 6.554782 45 H 5.426147 6.526790 6.825729 6.107331 4.917492 46 H 6.440711 7.428297 7.307530 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127091 5.814736 48 H 7.831961 8.934997 8.935010 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616322 6.436185 7.197881 7.207479 33 H 3.174479 3.708100 4.121981 4.109856 3.623783 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340714 9.143883 10.514505 11.166429 10.527508 38 H 10.055690 10.629346 12.014934 12.850695 12.390310 39 H 8.144612 8.173953 9.455465 10.593034 10.578326 40 H 5.893413 6.117276 7.455133 8.467771 8.313754 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653422 4.731945 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192201 3.926338 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040861 4.990961 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860972 8.761009 8.544515 5.215981 5.207847 37 H 9.150428 8.404515 9.278449 5.631528 6.818156 38 H 11.044724 9.156186 10.910975 7.022291 8.942661 39 H 9.441127 7.424207 9.518212 5.019144 8.084075 40 H 7.126797 6.495358 7.597741 2.752132 5.630498 41 H 3.369654 5.280613 4.270426 3.172605 4.523830 42 H 3.390749 7.979080 4.876938 6.933497 6.066671 43 H 2.136507 7.995576 4.120280 6.556898 4.579148 44 H 2.813147 5.156260 2.673822 3.644905 2.556494 45 H 4.109436 4.603039 3.785242 2.558526 3.022953 46 H 4.246894 7.426853 6.270559 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062229 7.887435 5.749510 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712206 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804079 10.085920 7.324334 5.425829 42 H 11.096135 12.249479 13.922039 11.567601 9.485603 43 H 9.734721 11.177349 13.144217 11.543629 9.235730 44 H 6.030626 7.107229 9.061293 8.306280 6.113502 45 H 4.832588 5.528727 7.345066 6.678551 4.606694 46 H 5.807080 6.876327 8.453218 6.377308 4.041497 47 H 5.372214 6.965026 8.864998 7.545763 5.158419 48 H 6.703000 8.111940 9.924034 8.087212 5.702656 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494516 6.390570 6.054327 4.766694 4.410516 47 H 4.896105 6.869988 5.981361 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669580001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3596 1034. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000011 0.000000720 0.000000355 2 9 0.000000322 0.000001110 0.000000659 3 9 -0.000000445 0.000000331 -0.000000116 4 8 -0.000000140 -0.000000036 -0.000000129 5 7 0.000000785 -0.000000214 0.000000349 6 7 0.000000649 -0.000000512 0.000000219 7 7 0.000001105 -0.000000515 0.000000339 8 7 -0.000000119 0.000000025 -0.000000045 9 7 -0.000000403 -0.000002069 -0.000001142 10 6 0.000000959 -0.000000825 0.000000216 11 6 0.000000794 -0.000000120 0.000000524 12 6 0.000000558 0.000000230 0.000000338 13 6 0.000000018 0.000000305 0.000000203 14 6 -0.000000176 0.000000625 0.000000151 15 6 -0.000000674 0.000000842 -0.000000013 16 6 -0.000000238 0.000000449 0.000000150 17 6 -0.000000010 0.000000284 0.000000070 18 6 -0.000000115 -0.000000038 -0.000000112 19 6 -0.000000330 -0.000001725 -0.000000941 20 6 -0.000000200 -0.000000461 -0.000000395 21 6 -0.000000046 -0.000000651 -0.000000307 22 6 -0.000000172 -0.000001025 -0.000000494 23 6 -0.000000273 -0.000001320 -0.000000753 24 6 -0.000000452 -0.000001125 -0.000000818 25 6 -0.000000428 -0.000000704 -0.000000566 26 6 0.000000004 0.000000511 0.000000223 27 6 -0.000000209 0.000000323 0.000000033 28 6 -0.000000288 0.000000560 0.000000039 29 6 -0.000000097 0.000000890 0.000000342 30 6 0.000000073 0.000001091 0.000000565 31 6 0.000000080 0.000000935 0.000000424 32 1 0.000001044 -0.000001145 0.000000111 33 1 0.000000937 0.000000203 0.000000633 34 1 -0.000000167 -0.000000141 -0.000000168 35 1 -0.000000031 0.000000948 0.000000398 36 1 -0.000000001 0.000000287 0.000000127 37 1 0.000000132 -0.000000479 -0.000000119 38 1 0.000000015 -0.000001182 -0.000000497 39 1 -0.000000608 -0.000001325 -0.000000956 40 1 -0.000000501 -0.000000607 -0.000000558 41 1 -0.000000337 0.000000041 -0.000000161 42 1 -0.000000157 0.000001042 0.000000370 43 1 0.000000205 0.000001389 0.000000728 44 1 0.000000645 0.000000459 0.000000622 45 1 0.000000537 0.000000054 0.000000323 46 1 -0.000000784 0.000000538 -0.000000229 47 1 -0.000000785 0.000001037 -0.000000016 48 1 -0.000000688 0.000000990 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000025 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= 1.23D-11 DEPred=-6.68D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.30503272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00001 -0.00001 -1.55477 D15 2.58225 -0.00000 0.00000 -0.00001 -0.00001 2.58224 D16 0.54377 -0.00000 0.00000 -0.00001 -0.00001 0.54377 D17 1.55441 -0.00000 0.00000 -0.00001 -0.00001 1.55440 D18 -0.59176 -0.00000 0.00000 -0.00001 -0.00001 -0.59177 D19 -2.63024 -0.00000 0.00000 -0.00001 -0.00001 -2.63025 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 0.00000 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0.00000 -0.00000 -0.00000 3.13966 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 -0.00000 -0.00000 -3.11696 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01524 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13163 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 -0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-4.793424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125432 10.941166 5.939227 7 7 0 2.681434 12.650958 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039734 11.827366 5.584468 11 6 0 1.459934 12.231509 4.281594 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379649 15 6 0 -1.369704 7.119356 3.455901 16 6 0 -1.475290 7.895658 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110567 6.362938 10.063667 22 6 0 0.820036 5.787095 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345724 9.012310 25 6 0 1.325506 5.920974 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974577 28 6 0 1.302955 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884336 6.085031 33 1 0 0.802080 12.631985 3.522959 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070010 8.960848 37 1 0 -1.020661 6.776335 10.485662 38 1 0 0.630856 5.739829 11.979834 39 1 0 3.190891 4.948707 8.607877 40 1 0 1.514012 5.969831 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265060 6.519397 3.637533 48 1 0 -1.371441 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610105 2.852395 0.000000 6 N 5.938580 5.186282 6.195714 3.086688 1.350502 7 N 7.633001 5.326328 5.677801 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011316 10.179039 10 C 7.218845 5.844811 6.183274 4.074114 2.083198 11 C 6.596148 4.018793 5.280788 3.826967 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179312 20 C 3.982868 7.642691 9.472002 4.748935 6.060294 21 C 4.699279 8.734445 10.829093 6.071581 7.054037 22 C 6.073834 9.959768 11.624504 6.958520 7.964810 23 C 6.764682 10.225740 11.204225 6.763324 8.012096 24 C 6.297186 9.316374 9.898742 5.606877 7.152274 25 C 4.981852 7.997033 8.962359 4.469004 6.128714 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931759 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682701 32 H 8.006538 6.919789 6.823522 4.796577 3.125392 33 H 6.777106 3.412558 5.102259 4.320581 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746247 11.360596 6.574180 7.303827 38 H 6.770122 10.822108 12.673295 7.979551 8.812594 39 H 7.122450 9.755128 9.735630 5.795058 7.480402 40 H 4.926396 7.377031 7.952519 3.622048 5.632732 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150811 2.316420 6.159255 3.361929 2.072212 45 H 3.497261 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463547 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194381 11.289718 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975586 0.000000 11 C 2.203547 1.322380 5.676522 11.356713 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743615 6.945638 3.172190 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991222 17 C 6.038449 8.044367 2.306736 7.760534 7.354148 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261063 10.413453 6.486665 1.163211 9.126787 20 C 5.643295 7.882910 2.462904 5.393125 6.869457 21 C 6.555216 8.806964 3.732660 4.832392 7.736123 22 C 7.280493 9.532288 4.877857 3.510303 8.354864 23 C 7.206975 9.422741 5.089866 2.592215 8.190845 24 C 6.385339 8.562233 4.252119 3.510843 7.372962 25 C 5.552233 7.754782 2.871218 4.833503 6.672267 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509090 4.787841 28 C 5.483451 5.080325 6.531408 12.822022 5.635272 29 C 6.176061 5.530507 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208800 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683264 1.081943 33 H 3.232411 2.149312 6.169839 12.299595 3.147114 34 H 3.262024 5.057120 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932520 3.350790 7.717420 8.207713 37 H 6.921978 9.124867 4.073551 5.635897 8.125357 38 H 8.110277 10.341114 5.835952 3.493201 9.152132 39 H 6.645785 8.713425 4.891961 3.494518 7.515304 40 H 5.142758 7.242281 2.525486 5.647382 6.241136 41 H 4.189132 4.576779 4.923735 10.699352 4.595934 42 H 7.123954 6.257383 8.281095 14.916245 7.131936 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262762 3.955169 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985258 2.990133 9.638226 6.683540 47 H 6.642760 7.932544 3.470415 10.546410 7.752802 48 H 6.086722 6.954827 4.179228 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789567 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394237 8.972028 8.928024 8.919940 9.263371 20 C 7.400215 5.369014 5.282798 4.933538 5.478286 21 C 8.386833 6.411898 6.528332 6.146302 6.769059 22 C 9.268965 7.492012 7.594918 7.344600 7.885189 23 C 9.275347 7.683392 7.629001 7.543365 7.934267 24 C 8.393053 6.839681 6.597897 6.599036 6.872937 25 C 7.414570 5.641187 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752179 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747486 5.877017 4.951739 5.671662 37 H 8.625702 6.564946 6.820688 6.312893 7.046775 38 H 10.104068 8.352772 8.556473 8.275314 8.863564 39 H 8.645932 7.296841 6.939026 7.074730 7.214818 40 H 6.869163 5.155131 4.627047 4.613642 4.791248 41 H 4.047174 3.828713 2.726224 3.862669 3.817600 42 H 5.547979 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091291 4.227324 2.788577 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956293 7.073803 8.928102 7.173416 33 H 5.731557 7.623399 7.225591 11.307021 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059195 9.629652 13.924253 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139733 5.008937 9.885368 6.130797 45 H 2.556608 3.927219 3.540229 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582046 48 H 3.436361 5.706851 5.403199 10.241525 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922444 6.712287 27 C 8.698166 9.605363 9.359122 8.136814 7.052807 28 C 10.081416 10.988584 10.717536 9.473044 8.413667 29 C 10.846763 11.853610 11.708623 10.518437 9.377626 30 C 10.332333 11.439336 11.457360 10.361728 9.131683 31 C 8.978980 10.109985 10.189820 9.146866 7.884985 32 H 7.949173 8.401124 8.133644 7.370198 6.859668 33 H 9.105752 10.072912 10.137735 9.239341 8.180759 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291960 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040211 8.662875 7.388801 6.406119 42 H 11.923829 12.919573 12.745510 11.534617 10.415801 43 H 11.065131 12.224330 12.325102 11.275021 10.012259 44 H 7.095294 8.254027 8.567336 7.791137 6.554768 45 H 5.426163 6.526801 6.825727 6.107315 4.917474 46 H 6.440710 7.428298 7.307536 6.150623 4.920051 47 H 6.779492 7.936281 8.091795 7.127102 5.814747 48 H 7.831961 8.934998 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616326 6.436191 7.197887 7.207485 33 H 3.174470 3.708086 4.121967 4.109845 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340729 9.143896 10.514518 11.166443 10.527523 38 H 10.055700 10.629355 12.014943 12.850704 12.390320 39 H 8.144596 8.173936 9.455448 10.593018 10.578311 40 H 5.893394 6.117257 7.455115 8.467755 8.313738 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117147 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761012 8.544526 5.215983 5.207847 37 H 9.150443 8.404548 9.278483 5.631541 6.818161 38 H 11.044734 9.156207 10.910997 7.022300 8.942664 39 H 9.441112 7.424142 9.518170 5.019129 8.084070 40 H 7.126781 6.495296 7.597697 2.752108 5.630493 41 H 3.369654 5.280615 4.270411 3.172604 4.523829 42 H 3.390749 7.979086 4.876927 6.933497 6.066673 43 H 2.136507 7.995582 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673826 3.644904 2.556495 45 H 4.109435 4.603038 3.785245 2.558526 3.022951 46 H 4.246892 7.426851 6.270550 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874086 2.512167 48 H 3.062227 7.887436 5.749503 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302932 4.960188 4.306942 0.000000 40 H 4.764172 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804090 10.085928 7.324316 5.425808 42 H 11.096136 12.249492 13.922049 11.567585 9.485587 43 H 9.734724 11.177364 13.144227 11.543615 9.235716 44 H 6.030635 7.107257 9.061310 8.306257 6.113475 45 H 4.832596 5.528756 7.345085 6.678526 4.606663 46 H 5.807077 6.876323 8.453216 6.377321 4.041513 47 H 5.372208 6.965014 8.864990 7.545780 5.158440 48 H 6.702997 8.111937 9.924033 8.087221 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671602761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000011 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2396 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2361 1318. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000051 0.000000719 0.000000291 2 9 0.000000318 0.000001097 0.000000682 3 9 -0.000000456 0.000000346 -0.000000119 4 8 -0.000000153 -0.000000059 -0.000000091 5 7 0.000000574 -0.000000071 0.000000299 6 7 0.000000906 -0.000000699 0.000000251 7 7 0.000000932 -0.000000575 0.000000463 8 7 -0.000000208 0.000000077 -0.000000139 9 7 -0.000000439 -0.000002042 -0.000001172 10 6 0.000000943 -0.000000693 0.000000156 11 6 0.000001104 -0.000000045 0.000000419 12 6 0.000000419 0.000000095 0.000000394 13 6 0.000000052 0.000000329 0.000000128 14 6 -0.000000189 0.000000665 0.000000219 15 6 -0.000000629 0.000000803 -0.000000031 16 6 -0.000000160 0.000000503 0.000000052 17 6 -0.000000042 0.000000284 0.000000111 18 6 -0.000000174 -0.000000083 0.000000004 19 6 -0.000000264 -0.000001788 -0.000000883 20 6 -0.000000185 -0.000000485 -0.000000282 21 6 -0.000000032 -0.000000633 -0.000000323 22 6 -0.000000117 -0.000001026 -0.000000514 23 6 -0.000000379 -0.000001257 -0.000000790 24 6 -0.000000452 -0.000001148 -0.000000821 25 6 -0.000000394 -0.000000750 -0.000000551 26 6 -0.000000030 0.000000546 0.000000207 27 6 -0.000000220 0.000000355 0.000000006 28 6 -0.000000245 0.000000507 0.000000109 29 6 -0.000000123 0.000000910 0.000000316 30 6 0.000000080 0.000001102 0.000000506 31 6 0.000000138 0.000000902 0.000000511 32 1 0.000000998 -0.000001146 0.000000106 33 1 0.000000910 0.000000171 0.000000647 34 1 -0.000000173 -0.000000134 -0.000000153 35 1 -0.000000030 0.000000933 0.000000390 36 1 0.000000045 0.000000277 0.000000144 37 1 0.000000139 -0.000000439 -0.000000127 38 1 0.000000039 -0.000001167 -0.000000494 39 1 -0.000000617 -0.000001354 -0.000000947 40 1 -0.000000527 -0.000000618 -0.000000587 41 1 -0.000000339 0.000000057 -0.000000188 42 1 -0.000000156 0.000001044 0.000000362 43 1 0.000000194 0.000001393 0.000000728 44 1 0.000000651 0.000000478 0.000000564 45 1 0.000000533 0.000000050 0.000000370 46 1 -0.000000810 0.000000538 -0.000000243 47 1 -0.000000795 0.000001041 -0.000000011 48 1 -0.000000690 0.000000992 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000609 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 0.000000031 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= 1.09D-11 DEPred=-4.79D-12 R=-2.28D+00 Trust test=-2.28D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.77984384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.462760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979450 6.699205 2 9 0 -1.993401 10.817129 2.790041 3 9 0 2.391263 9.345372 -0.041541 4 8 0 1.083788 8.428270 4.480476 5 7 0 1.110912 11.214487 5.090747 6 7 0 2.125430 10.941172 5.939221 7 7 0 2.681415 12.650977 4.565658 8 7 0 -0.489312 7.380100 6.492297 9 7 0 3.766262 4.199819 11.972365 10 6 0 3.039725 11.827381 5.584465 11 6 0 1.459918 12.231521 4.281599 12 6 0 -0.109712 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379647 15 6 0 -1.369695 7.119350 3.455900 16 6 0 -1.475287 7.895656 5.810215 17 6 0 -2.183641 7.277664 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981161 4.681875 11.262225 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110553 6.362966 10.063670 22 6 0 0.820049 5.787119 10.912869 23 6 0 2.016337 5.273735 10.389947 24 6 0 2.265910 5.345686 9.012305 25 6 0 1.325491 5.920941 8.171953 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188316 9.284864 1.974578 28 6 0 1.302961 9.709543 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997219 11.884355 6.085025 33 1 0 0.802058 12.631998 3.522969 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979387 4.143952 36 1 0 -2.733835 7.070020 8.960851 37 1 0 -1.020633 6.776390 10.485668 38 1 0 0.630880 5.739876 11.979841 39 1 0 3.190862 4.948644 8.607869 40 1 0 1.513986 5.969776 7.105390 41 1 0 1.960975 8.672122 2.421675 42 1 0 0.462189 10.806229 -0.986529 43 1 0 -1.566010 11.471821 0.357066 44 1 0 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6.346353 9.526146 4.977152 5.927493 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582983 12.242194 7.976692 9.179324 20 C 3.982868 7.642690 9.472004 4.748935 6.060297 21 C 4.699280 8.734435 10.829087 6.071572 7.054020 22 C 6.073835 9.959760 11.624498 6.958513 7.964799 23 C 6.764681 10.225741 11.204228 6.763326 8.012106 24 C 6.297184 9.316382 9.898753 5.606889 7.152304 25 C 4.981851 7.997042 8.962370 4.469018 6.128744 26 C 5.267949 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715111 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006534 6.919784 6.823514 4.796580 3.125392 33 H 6.777091 3.412553 5.102276 4.320592 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851014 37 H 4.423468 8.746229 11.360582 6.574163 7.303791 38 H 6.770124 10.822096 12.673285 7.979539 8.812571 39 H 7.122448 9.755143 9.735649 5.795078 7.480449 40 H 4.926393 7.377047 7.952540 3.622076 5.632783 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374135 2.555514 4.510065 5.769501 5.444251 44 H 4.150797 2.316420 6.159256 3.361929 2.072212 45 H 3.497252 3.846017 6.772768 2.721228 2.044539 46 H 4.208533 4.651720 5.471336 2.630653 5.189885 47 H 3.463556 4.388917 6.572898 3.945770 5.962625 48 H 4.611348 3.467550 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445742 0.000000 9 N 9.194399 11.289742 7.632513 0.000000 10 C 1.321800 1.358184 5.749484 9.975611 0.000000 11 C 2.203547 1.322380 5.676528 11.356731 2.087242 12 C 2.434907 3.603320 3.376461 10.049193 3.473856 13 C 3.298016 4.422621 2.970500 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945643 3.172187 10.364935 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038447 8.044361 2.306736 7.760534 7.354145 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261080 10.413475 6.486665 1.163211 9.126810 20 C 5.643303 7.882918 2.462904 5.393125 6.869467 21 C 6.555201 8.806947 3.732657 4.832392 7.736108 22 C 7.280484 9.532278 4.877855 3.510303 8.354856 23 C 7.206990 9.422759 5.089865 2.592215 8.190865 24 C 6.385377 8.562277 4.252121 3.510843 7.373008 25 C 5.552271 7.754823 2.871220 4.833503 6.672311 26 C 4.023633 4.382612 4.427037 11.345406 4.659527 27 C 4.397719 4.502639 5.181925 11.509093 4.787838 28 C 5.483442 5.080328 6.531409 12.822026 5.635266 29 C 6.176053 5.530507 7.208082 13.915278 6.306235 30 C 5.916398 5.428749 6.690540 13.790254 6.208793 31 C 4.909156 4.873854 5.366007 12.571997 5.434679 32 H 2.101058 2.151168 6.370490 9.683295 1.081943 33 H 3.232411 2.149312 6.169843 12.299610 3.147114 34 H 3.262027 5.057130 1.907289 8.163258 4.409809 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908583 8.932511 3.350790 7.717418 8.207708 37 H 6.921943 9.124827 4.073547 5.635898 8.125319 38 H 8.110255 10.341089 5.835949 3.493201 9.152108 39 H 6.645842 8.713492 4.891964 3.494518 7.515374 40 H 5.142819 7.242346 2.525491 5.647383 6.241204 41 H 4.189124 4.576787 4.923737 10.699356 4.595933 42 H 7.123946 6.257383 8.281096 14.916249 7.131929 43 H 6.713328 6.094528 7.452685 14.704771 6.976024 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767047 9.223700 3.752562 46 H 5.647805 6.985266 2.990129 9.638218 6.683543 47 H 6.642760 7.932547 3.470412 10.546403 7.752804 48 H 6.086719 6.954830 4.179225 11.326930 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214522 4.789559 4.817722 3.915582 4.672543 18 C 6.681032 4.387794 4.270128 3.670766 4.346688 19 C 10.394253 8.972033 8.928027 8.919939 9.263365 20 C 7.400220 5.369014 5.282798 4.933537 5.478284 21 C 8.386815 6.411881 6.528323 6.146299 6.769061 22 C 9.268953 7.492001 7.594911 7.344598 7.885188 23 C 9.275360 7.683396 7.629003 7.543364 7.934262 24 C 8.393088 6.839699 6.597908 6.599037 6.872928 25 C 7.414604 5.641207 5.342696 5.237065 5.562496 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588006 2.534612 3.622776 3.664312 28 C 4.416349 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090102 4.354547 5.125932 5.093429 30 C 4.372146 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601440 4.874308 5.925394 34 H 4.414078 2.665862 1.923668 2.470437 3.065841 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131670 5.747478 5.877015 4.951739 5.671666 37 H 8.625663 6.564914 6.820670 6.312887 7.046780 38 H 10.104043 8.352752 8.556461 8.275310 8.863567 39 H 8.645986 7.296871 6.939044 7.074733 7.214806 40 H 6.869219 5.155167 4.627070 4.613646 4.791233 41 H 4.047184 3.828713 2.726225 3.862670 3.817601 42 H 5.547981 6.138403 5.438438 6.176504 6.056736 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290470 6.763031 27 C 4.872042 7.236138 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777430 7.956292 7.073809 8.928130 7.173429 33 H 5.731555 7.623388 7.225589 11.307034 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829009 2.741445 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408062 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592447 2.152612 41 H 4.888047 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521811 8.787462 8.671935 13.627275 9.876284 44 H 3.379923 5.139723 5.008931 9.885372 6.130795 45 H 2.556606 3.927210 3.540226 8.132844 4.485807 46 H 2.766990 4.796161 4.187602 8.573785 5.083953 47 H 2.690427 4.482106 4.395359 9.435845 5.582044 48 H 3.436362 5.706854 5.403198 10.241520 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036411 9.077368 9.031162 7.922455 6.712298 27 C 8.698158 9.605357 9.359124 8.136825 7.052819 28 C 10.081408 10.988578 10.717538 9.473055 8.413678 29 C 10.846755 11.853604 11.708625 10.518447 9.377636 30 C 10.332325 11.439329 11.457362 10.361737 9.131692 31 C 8.978970 10.109977 10.189821 9.146876 7.884995 32 H 7.949160 8.401117 8.133667 7.370250 6.859716 33 H 9.105733 10.072899 10.137745 9.239372 8.180789 34 H 5.103184 5.998809 5.846318 4.729877 3.535697 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932191 4.252799 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247637 9.040205 8.662878 7.388813 6.406132 42 H 11.923822 12.919566 12.745512 11.534627 10.415811 43 H 11.065122 12.224323 12.325103 11.275030 10.012268 44 H 7.095276 8.254014 8.567338 7.791153 6.554784 45 H 5.426144 6.526788 6.825730 6.107334 4.917494 46 H 6.440711 7.428297 7.307529 6.150611 4.920039 47 H 6.779499 7.936284 8.091790 7.127088 5.814733 48 H 7.831961 8.934996 8.935009 7.822207 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616321 6.436183 7.197878 7.207477 33 H 3.174479 3.708101 4.121982 4.109856 3.623782 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340712 9.143880 10.514503 11.166427 10.527506 38 H 10.055688 10.629344 12.014932 12.850693 12.390308 39 H 8.144614 8.173955 9.455467 10.593036 10.578328 40 H 5.893415 6.117279 7.455136 8.467774 8.313756 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726415 5.637025 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471665 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040863 4.990962 0.000000 35 H 2.835396 7.123701 4.775457 3.474625 0.000000 36 H 7.860972 8.761009 8.544512 5.215981 5.207847 37 H 9.150425 8.404511 9.278444 5.631525 6.818155 38 H 11.044722 9.156184 10.910972 7.022289 8.942661 39 H 9.441129 7.424220 9.518220 5.019146 8.084075 40 H 7.126799 6.495370 7.597748 2.752136 5.630498 41 H 3.369654 5.280612 4.270428 3.172605 4.523830 42 H 3.390749 7.979077 4.876938 6.933497 6.066671 43 H 2.136507 7.995574 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673821 3.644905 2.556493 45 H 4.109436 4.603039 3.785242 2.558526 3.022954 46 H 4.246894 7.426854 6.270559 2.645870 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062230 7.887435 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712207 2.456503 0.000000 39 H 6.302925 4.960189 4.306942 0.000000 40 H 4.764164 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804076 10.085918 7.324336 5.425832 42 H 11.096135 12.249476 13.922038 11.567603 9.485606 43 H 9.734721 11.177347 13.144216 11.543631 9.235732 44 H 6.030623 7.107224 9.061289 8.306284 6.113506 45 H 4.832587 5.528722 7.345063 6.678555 4.606699 46 H 5.807081 6.876327 8.453218 6.377305 4.041494 47 H 5.372216 6.965028 8.864999 7.545760 5.158415 48 H 6.703001 8.111940 9.924034 8.087210 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669256783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000012 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2369 1276. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 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 -0.000000024 0.000000727 0.000000342 2 9 0.000000330 0.000001109 0.000000657 3 9 -0.000000442 0.000000328 -0.000000121 4 8 -0.000000153 -0.000000036 -0.000000123 5 7 0.000000835 -0.000000179 0.000000347 6 7 0.000000629 -0.000000483 0.000000181 7 7 0.000001106 -0.000000458 0.000000274 8 7 -0.000000129 0.000000021 -0.000000009 9 7 -0.000000362 -0.000002094 -0.000001104 10 6 0.000000947 -0.000000918 0.000000305 11 6 0.000000724 -0.000000178 0.000000535 12 6 0.000000572 0.000000244 0.000000342 13 6 0.000000033 0.000000328 0.000000202 14 6 -0.000000174 0.000000627 0.000000143 15 6 -0.000000667 0.000000836 -0.000000018 16 6 -0.000000217 0.000000441 0.000000174 17 6 0.000000014 0.000000278 0.000000068 18 6 -0.000000094 -0.000000034 -0.000000157 19 6 -0.000000551 -0.000001590 -0.000001140 20 6 -0.000000204 -0.000000456 -0.000000404 21 6 -0.000000019 -0.000000671 -0.000000290 22 6 -0.000000037 -0.000001091 -0.000000530 23 6 -0.000000221 -0.000001347 -0.000000705 24 6 -0.000000464 -0.000001133 -0.000000673 25 6 -0.000000402 -0.000000718 -0.000000538 26 6 0.000000007 0.000000509 0.000000212 27 6 -0.000000228 0.000000328 0.000000047 28 6 -0.000000282 0.000000551 0.000000051 29 6 -0.000000099 0.000000893 0.000000333 30 6 0.000000065 0.000001094 0.000000569 31 6 0.000000092 0.000000919 0.000000444 32 1 0.000001067 -0.000001135 0.000000115 33 1 0.000000947 0.000000204 0.000000633 34 1 -0.000000167 -0.000000135 -0.000000174 35 1 -0.000000034 0.000000949 0.000000397 36 1 -0.000000011 0.000000283 0.000000137 37 1 0.000000109 -0.000000487 -0.000000118 38 1 0.000000001 -0.000001191 -0.000000526 39 1 -0.000000626 -0.000001295 -0.000000955 40 1 -0.000000497 -0.000000591 -0.000000561 41 1 -0.000000341 0.000000043 -0.000000167 42 1 -0.000000156 0.000001043 0.000000366 43 1 0.000000204 0.000001392 0.000000727 44 1 0.000000647 0.000000454 0.000000624 45 1 0.000000539 0.000000057 0.000000309 46 1 -0.000000789 0.000000541 -0.000000229 47 1 -0.000000790 0.000001035 -0.000000014 48 1 -0.000000689 0.000000990 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000044 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= -1.09D-11 DEPred=-6.46D-12 R= 1.69D+00 Trust test= 1.69D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.42038061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 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-1.08106 -0.00000 0.00000 -0.00000 -0.00000 -1.08106 D48 -0.01085 0.00000 0.00000 0.00000 0.00000 -0.01085 D49 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D50 2.07151 -0.00000 0.00000 0.00000 0.00000 2.07151 D51 -1.05709 -0.00000 0.00000 0.00000 0.00000 -1.05709 D52 -2.10966 0.00000 0.00000 0.00000 0.00000 -2.10966 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00836 0.00000 0.00000 -0.00000 -0.00000 1.00836 D55 3.10324 0.00000 0.00000 -0.00000 -0.00000 3.10323 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13133 -0.00000 0.00000 -0.00000 -0.00000 -1.13133 D58 0.96355 -0.00000 0.00000 -0.00000 -0.00000 0.96354 D59 3.05346 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08733 0.00000 0.00000 -0.00000 -0.00000 3.08733 D61 -1.10098 0.00000 0.00000 -0.00000 -0.00000 -1.10098 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98893 D63 2.36269 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80737 D65 -1.76929 0.00000 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0.00683 D84 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 -0.00000 -0.00000 -3.11696 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01524 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13163 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D102 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000031 0.000004 NO Predicted change in Energy=-1.742517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979443 6.699205 2 9 0 -1.993399 10.817139 2.790045 3 9 0 2.391249 9.345356 -0.041547 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110924 11.214481 5.090746 6 7 0 2.125435 10.941165 5.939228 7 7 0 2.681444 12.650949 4.565647 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766271 4.199842 11.972368 10 6 0 3.039740 11.827361 5.584465 11 6 0 1.459943 12.231503 4.281589 12 6 0 -0.109706 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344489 4.379651 15 6 0 -1.369708 7.119359 3.455902 16 6 0 -1.475291 7.895661 5.810219 17 6 0 -2.183647 7.277655 8.054277 18 6 0 -0.864023 7.030415 7.772158 19 6 0 2.981167 4.681893 11.262228 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110578 6.362918 10.063665 22 6 0 0.820026 5.787076 10.912863 23 6 0 2.016341 5.273747 10.389949 24 6 0 2.265937 5.345747 9.012314 25 6 0 1.325515 5.920996 8.171962 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188307 9.284857 1.974575 28 6 0 1.302951 9.709534 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891987 10.436124 2.099960 32 1 0 3.997233 11.884329 6.085029 33 1 0 0.802090 12.631978 3.522952 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979398 4.143960 36 1 0 -2.733843 7.070006 8.960847 37 1 0 -1.020680 6.776297 10.485659 38 1 0 0.630838 5.739794 11.979830 39 1 0 3.190909 4.948748 8.607884 40 1 0 1.514030 5.969868 7.105404 41 1 0 1.960964 8.672111 2.421671 42 1 0 0.462181 10.806223 -0.986532 43 1 0 -1.566010 11.471828 0.357068 44 1 0 -0.941684 11.087886 4.836113 45 1 0 -0.251795 10.115168 6.146514 46 1 0 -0.489982 6.497029 3.635540 47 1 0 -2.265065 6.519401 3.637536 48 1 0 -1.371447 7.427342 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446988 3.884318 5.610107 2.852394 0.000000 6 N 5.938584 5.186283 6.195719 3.086689 1.350502 7 N 7.633007 5.326329 5.677799 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141582 9.011315 10.179035 10 C 7.218850 5.844812 6.183276 4.074113 2.083198 11 C 6.596154 4.018793 5.280784 3.826963 1.345691 12 C 4.088703 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715541 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268573 17 C 1.714640 6.346360 9.526145 4.977155 5.927505 18 C 2.543228 6.358949 8.775520 4.072238 5.347597 19 C 8.188873 11.582981 12.242191 7.976690 9.179309 20 C 3.982869 7.642692 9.472002 4.748936 6.060294 21 C 4.699278 8.734452 10.829099 6.071588 7.054052 22 C 6.073834 9.959773 11.624509 6.958527 7.964823 23 C 6.764683 10.225740 11.204226 6.763325 8.012094 24 C 6.297187 9.316368 9.898736 5.606870 7.152258 25 C 4.981854 7.997027 8.962353 4.468996 6.128697 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931761 2.343705 3.610220 4.799928 4.715115 31 C 5.611391 1.354436 4.068842 3.688089 3.682702 32 H 8.006543 6.919789 6.823526 4.796576 3.125392 33 H 6.777112 3.412558 5.102251 4.320576 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357353 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851028 37 H 4.423465 8.746260 11.360607 6.574193 7.303855 38 H 6.770121 10.822117 12.673304 7.979561 8.812614 39 H 7.122451 9.755118 9.735619 5.795045 7.480375 40 H 4.926398 7.377020 7.952506 3.622030 5.632700 41 H 6.561017 4.513738 2.589566 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150817 2.316420 6.159256 3.361929 2.072212 45 H 3.497267 3.846016 6.772769 2.721229 2.044538 46 H 4.208525 4.651718 5.471329 2.630653 5.189882 47 H 3.463542 4.388917 6.572894 3.945770 5.962625 48 H 4.611340 3.467548 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445732 0.000000 9 N 9.194377 11.289711 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975580 0.000000 11 C 2.203547 1.322380 5.676520 11.356708 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970499 10.011732 4.295823 14 C 4.612069 5.903649 2.477588 10.051342 5.733579 15 C 5.743617 6.945636 3.172191 10.364943 6.792592 16 C 4.717729 6.437404 1.305059 8.894107 5.991222 17 C 6.038453 8.044373 2.306735 7.760535 7.354153 18 C 5.252662 7.378513 1.378669 6.862472 6.560187 19 C 8.261059 10.413447 6.486665 1.163211 9.126781 20 C 5.643295 7.882910 2.462904 5.393126 6.869456 21 C 6.555232 8.806981 3.732661 4.832392 7.736140 22 C 7.280506 9.532302 4.877859 3.510302 8.354879 23 C 7.206972 9.422737 5.089866 2.592215 8.190841 24 C 6.385319 8.562212 4.252118 3.510843 7.372939 25 C 5.552213 7.754761 2.871216 4.833503 6.672245 26 C 4.023641 4.382608 4.427036 11.345403 4.659531 27 C 4.397731 4.502631 5.181923 11.509090 4.787842 28 C 5.483455 5.080323 6.531408 12.822022 5.635274 29 C 6.176064 5.530506 7.208081 13.915275 6.306243 30 C 5.916407 5.428752 6.690540 13.790251 6.208801 31 C 4.909163 4.873856 5.366007 12.571994 5.434685 32 H 2.101058 2.151169 6.370478 9.683257 1.081943 33 H 3.232411 2.149312 6.169837 12.299590 3.147114 34 H 3.262024 5.057116 1.907288 8.163256 4.409799 35 H 5.086765 6.131312 3.322083 10.947809 6.144510 36 H 6.908591 8.932527 3.350790 7.717421 8.207719 37 H 6.922008 9.124899 4.073555 5.635897 8.125389 38 H 8.110299 10.341139 5.835954 3.493201 9.152156 39 H 6.645752 8.713388 4.891959 3.494518 7.515266 40 H 5.142721 7.242242 2.525483 5.647382 6.241095 41 H 4.189136 4.576776 4.923734 10.699352 4.595935 42 H 7.123958 6.257382 8.281095 14.916245 7.131938 43 H 6.713336 6.094533 7.452685 14.704768 6.976032 44 H 3.262761 3.955171 4.085977 10.978895 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985254 2.990135 9.638229 6.683539 47 H 6.642761 7.932542 3.470416 10.546412 7.752801 48 H 6.086724 6.954824 4.179229 11.326939 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214536 4.789572 4.817727 3.915581 4.672537 18 C 6.681034 4.387800 4.270130 3.670766 4.346688 19 C 10.394233 8.972026 8.928024 8.919940 9.263373 20 C 7.400216 5.369015 5.282798 4.933538 5.478286 21 C 8.386849 6.411910 6.528339 6.146304 6.769057 22 C 9.268977 7.492022 7.594924 7.344602 7.885188 23 C 9.275345 7.683392 7.629002 7.543366 7.934268 24 C 8.393034 6.839669 6.597891 6.599034 6.872942 25 C 7.414552 5.641175 5.342677 5.237062 5.562510 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715286 5.090103 4.354547 5.125932 5.093426 30 C 4.372145 4.400193 3.851721 4.424444 4.634137 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601431 4.874305 5.925384 34 H 4.414065 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131688 5.747492 5.877019 4.951738 5.671659 37 H 8.625732 6.564968 6.820701 6.312897 7.046771 38 H 10.104089 8.352788 8.556482 8.275317 8.863562 39 H 8.645901 7.296822 6.939014 7.074727 7.214825 40 H 6.869129 5.155108 4.627032 4.613639 4.791256 41 H 4.047170 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056733 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777427 7.956297 7.073804 8.928095 7.173415 33 H 5.731558 7.623405 7.225594 11.307017 8.092835 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940738 37 H 4.829015 2.741436 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187460 5.883549 4.634032 2.675957 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671938 13.627273 9.876285 44 H 3.379929 5.139739 5.008939 9.885367 6.130798 45 H 2.556609 3.927224 3.540232 8.132838 4.485809 46 H 2.766990 4.796156 4.187603 8.573796 5.083957 47 H 2.690425 4.482095 4.395357 9.435853 5.582045 48 H 3.436361 5.706849 5.403199 10.241528 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036427 9.077381 9.031161 7.922438 6.712280 27 C 8.698172 9.605369 9.359122 8.136808 7.052800 28 C 10.081422 10.988590 10.717536 9.473039 8.413661 29 C 10.846770 11.853616 11.708623 10.518431 9.377620 30 C 10.332340 11.439341 11.457361 10.361722 9.131677 31 C 8.978986 10.109990 10.189820 9.146861 7.884979 32 H 7.949191 8.401138 8.133638 7.370173 6.859644 33 H 9.105767 10.072924 10.137733 9.239324 8.180743 34 H 5.103199 5.998821 5.846317 4.729860 3.535676 35 H 6.804422 8.074367 8.403194 7.546273 6.171284 36 H 2.932184 4.252795 5.275711 5.289000 4.291964 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247650 9.040217 8.662875 7.388794 6.406112 42 H 11.923836 12.919578 12.745510 11.534611 10.415795 43 H 11.065137 12.224336 12.325102 11.275015 10.012253 44 H 7.095306 8.254036 8.567335 7.791127 6.554757 45 H 5.426176 6.526811 6.825726 6.107304 4.917461 46 H 6.440708 7.428297 7.307538 6.150629 4.920058 47 H 6.779487 7.936276 8.091797 7.127109 5.814755 48 H 7.831960 8.934997 8.935016 7.822220 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616329 6.436194 7.197890 7.207487 33 H 3.174465 3.708080 4.121960 4.109839 3.623773 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340741 9.143908 10.514530 11.166455 10.527535 38 H 10.055709 10.629364 12.014952 12.850713 12.390329 39 H 8.144585 8.173925 9.455438 10.593008 10.578301 40 H 5.893381 6.117243 7.455102 8.467743 8.313727 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731939 5.436453 5.219780 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117143 4.163190 0.000000 34 H 4.434957 5.040854 4.990949 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860977 8.761017 8.544534 5.215984 5.207847 37 H 9.150455 8.404581 9.278512 5.631552 6.818166 38 H 11.044743 9.156233 10.911018 7.022308 8.942667 39 H 9.441102 7.424099 9.518142 5.019118 8.084067 40 H 7.126769 6.495254 7.597666 2.752090 5.630490 41 H 3.369654 5.280618 4.270404 3.172604 4.523829 42 H 3.390749 7.979090 4.876922 6.933497 6.066672 43 H 2.136507 7.995584 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673829 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022951 46 H 4.246891 7.426850 6.270545 2.645875 3.063030 47 H 4.426081 8.601689 6.839895 3.874086 2.512168 48 H 3.062227 7.887437 5.749498 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312195 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302937 4.960188 4.306942 0.000000 40 H 4.764178 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804102 10.085937 7.324304 5.425793 42 H 11.096136 12.249504 13.922058 11.567575 9.485576 43 H 9.734725 11.177376 13.144236 11.543605 9.235705 44 H 6.030641 7.107279 9.061325 8.306239 6.113455 45 H 4.832602 5.528781 7.345101 6.678507 4.606638 46 H 5.807074 6.876319 8.453214 6.377330 4.041525 47 H 5.372203 6.965004 8.864983 7.545791 5.158455 48 H 6.702994 8.111935 9.924032 8.087227 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771801 0.000000 46 H 3.494510 6.390565 6.054324 4.766695 4.410516 47 H 4.896101 6.869986 5.981361 4.904995 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671917925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000023 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2610. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1618 1399. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000028 0.000000733 0.000000267 2 9 0.000000296 0.000001103 0.000000692 3 9 -0.000000467 0.000000354 -0.000000115 4 8 -0.000000151 -0.000000057 -0.000000103 5 7 0.000000589 -0.000000098 0.000000374 6 7 0.000000863 -0.000000677 0.000000095 7 7 0.000001010 -0.000000483 0.000000477 8 7 -0.000000324 0.000000116 -0.000000158 9 7 -0.000000452 -0.000002027 -0.000001185 10 6 0.000000932 -0.000000732 0.000000223 11 6 0.000001084 -0.000000151 0.000000450 12 6 0.000000415 0.000000111 0.000000435 13 6 0.000000045 0.000000379 0.000000107 14 6 -0.000000207 0.000000710 0.000000217 15 6 -0.000000599 0.000000771 -0.000000032 16 6 0.000000047 0.000000427 0.000000100 17 6 -0.000000059 0.000000261 0.000000172 18 6 -0.000000166 -0.000000042 -0.000000127 19 6 -0.000000260 -0.000001806 -0.000000874 20 6 -0.000000185 -0.000000508 -0.000000216 21 6 -0.000000049 -0.000000624 -0.000000299 22 6 -0.000000084 -0.000001039 -0.000000528 23 6 -0.000000381 -0.000001253 -0.000000772 24 6 -0.000000461 -0.000001150 -0.000000819 25 6 -0.000000357 -0.000000773 -0.000000573 26 6 -0.000000066 0.000000549 0.000000249 27 6 -0.000000214 0.000000362 -0.000000006 28 6 -0.000000226 0.000000490 0.000000117 29 6 -0.000000154 0.000000926 0.000000325 30 6 0.000000104 0.000001099 0.000000465 31 6 0.000000175 0.000000888 0.000000521 32 1 0.000001003 -0.000001126 0.000000096 33 1 0.000000888 0.000000181 0.000000610 34 1 -0.000000166 -0.000000150 -0.000000132 35 1 -0.000000050 0.000000926 0.000000384 36 1 0.000000066 0.000000277 0.000000150 37 1 0.000000137 -0.000000426 -0.000000136 38 1 0.000000037 -0.000001164 -0.000000493 39 1 -0.000000619 -0.000001353 -0.000000949 40 1 -0.000000544 -0.000000609 -0.000000590 41 1 -0.000000323 0.000000053 -0.000000195 42 1 -0.000000155 0.000001040 0.000000368 43 1 0.000000195 0.000001389 0.000000735 44 1 0.000000649 0.000000478 0.000000533 45 1 0.000000531 0.000000042 0.000000361 46 1 -0.000000826 0.000000540 -0.000000248 47 1 -0.000000806 0.000001044 -0.000000006 48 1 -0.000000692 0.000001002 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000609 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 0.000000035 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= -1.00D-11 DEPred=-1.74D-11 R= 5.74D-01 Trust test= 5.74D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.78439831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55477 0.00000 0.00000 0.00001 0.00001 -1.55477 D15 2.58224 0.00000 0.00000 0.00001 0.00001 2.58225 D16 0.54376 0.00000 0.00000 0.00001 0.00001 0.54377 D17 1.55440 0.00000 0.00000 0.00001 0.00001 1.55441 D18 -0.59177 0.00000 0.00000 0.00001 0.00001 -0.59176 D19 -2.63025 0.00000 0.00000 0.00001 0.00001 -2.63024 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92937 0.00000 0.00000 0.00000 0.00000 0.92938 D31 3.04389 0.00000 0.00000 0.00000 0.00000 3.04390 D32 -1.12514 0.00000 0.00000 0.00000 0.00000 -1.12513 D33 3.05776 0.00000 0.00000 0.00000 0.00000 3.05776 D34 -1.11090 -0.00000 0.00000 0.00000 0.00000 -1.11090 D35 1.00325 -0.00000 0.00000 0.00000 0.00000 1.00325 D36 -1.13861 0.00000 0.00000 0.00000 0.00000 -1.13861 D37 0.97591 -0.00000 0.00000 0.00000 0.00000 0.97591 D38 3.09006 -0.00000 0.00000 0.00000 0.00000 3.09006 D39 -1.05801 -0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11581 -0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02639 -0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08106 0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D49 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D50 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 D51 -1.05709 0.00000 0.00000 -0.00000 -0.00000 -1.05709 D52 -2.10966 -0.00000 0.00000 -0.00000 -0.00000 -2.10966 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00836 -0.00000 0.00000 0.00000 0.00000 1.00836 D55 3.10323 -0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96354 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08733 -0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76928 D66 1.34383 -0.00000 0.00000 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0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.047231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391259 9.345368 -0.041543 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110915 11.214486 5.090747 6 7 0 2.125431 10.941170 5.939223 7 7 0 2.681422 12.650971 4.565656 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199824 11.972365 10 6 0 3.039729 11.827377 5.584466 11 6 0 1.459924 12.231517 4.281597 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379648 15 6 0 -1.369698 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110558 6.362955 10.063669 22 6 0 0.820044 5.787109 10.912867 23 6 0 2.016338 5.273738 10.389948 24 6 0 2.265917 5.345701 9.012307 25 6 0 1.325497 5.920954 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974577 28 6 0 1.302958 9.709540 0.659564 29 6 0 0.339078 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997222 11.884349 6.085027 33 1 0 0.802066 12.631994 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979389 4.143954 36 1 0 -2.733837 7.070016 8.960850 37 1 0 -1.020644 6.776368 10.485666 38 1 0 0.630870 5.739857 11.979838 39 1 0 3.190873 4.948669 8.607873 40 1 0 1.513997 5.969798 7.105394 41 1 0 1.960972 8.672120 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489971 6.497024 3.635541 47 1 0 -2.265054 6.519393 3.637531 48 1 0 -1.371434 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446978 3.884315 5.610105 2.852397 0.000000 6 N 5.938578 5.186280 6.195709 3.086686 1.350502 7 N 7.632995 5.326325 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406148 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179049 10 C 7.218842 5.844808 6.183272 4.074117 2.083198 11 C 6.596141 4.018790 5.280794 3.826973 1.345691 12 C 4.088692 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734439 10.829090 6.071576 7.054027 22 C 6.073834 9.959763 11.624501 6.958517 7.964805 23 C 6.764682 10.225741 11.204228 6.763326 8.012103 24 C 6.297185 9.316379 9.898750 5.606885 7.152294 25 C 4.981851 7.997038 8.962366 4.469013 6.128733 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006537 6.919785 6.823518 4.796579 3.125392 33 H 6.777097 3.412555 5.102271 4.320589 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851018 37 H 4.423467 8.746236 11.360588 6.574170 7.303806 38 H 6.770123 10.822101 12.673290 7.979545 8.812581 39 H 7.122448 9.755137 9.735643 5.795071 7.480432 40 H 4.926394 7.377041 7.952532 3.622065 5.632764 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150803 2.316419 6.159255 3.361929 2.072212 45 H 3.497256 3.846016 6.772768 2.721229 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189885 47 H 3.463552 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194394 11.289735 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975604 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364937 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038449 8.044364 2.306736 7.760534 7.354147 18 C 5.252663 7.378513 1.378669 6.862472 6.560190 19 C 8.261075 10.413469 6.486665 1.163211 9.126803 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555208 8.806955 3.732658 4.832392 7.736115 22 C 7.280489 9.532283 4.877856 3.510303 8.354861 23 C 7.206985 9.422753 5.089865 2.592215 8.190859 24 C 6.385363 8.562262 4.252121 3.510843 7.372992 25 C 5.552257 7.754809 2.871219 4.833503 6.672295 26 C 4.023635 4.382612 4.427037 11.345405 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787840 28 C 5.483445 5.080328 6.531409 12.822025 5.635269 29 C 6.176056 5.530508 7.208082 13.915278 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873856 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370487 9.683286 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262026 5.057127 1.907289 8.163257 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932515 3.350790 7.717418 8.207711 37 H 6.921958 9.124843 4.073548 5.635898 8.125335 38 H 8.110265 10.341101 5.835951 3.493201 9.152119 39 H 6.645820 8.713468 4.891963 3.494518 7.515348 40 H 5.142795 7.242322 2.525489 5.647382 6.241178 41 H 4.189127 4.576786 4.923736 10.699356 4.595934 42 H 7.123949 6.257385 8.281096 14.916248 7.131932 43 H 6.713330 6.094530 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647805 6.985264 2.990131 9.638221 6.683542 47 H 6.642760 7.932547 3.470413 10.546405 7.752803 48 H 6.086720 6.954830 4.179226 11.326932 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214526 4.789563 4.817723 3.915582 4.672541 18 C 6.681032 4.387796 4.270129 3.670766 4.346688 19 C 10.394248 8.972032 8.928026 8.919939 9.263367 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386823 6.411888 6.528327 6.146300 6.769060 22 C 9.268959 7.492006 7.594915 7.344599 7.885188 23 C 9.275356 7.683395 7.629003 7.543365 7.934263 24 C 8.393076 6.839693 6.597904 6.599037 6.872932 25 C 7.414592 5.641199 5.342692 5.237064 5.562500 26 C 3.319224 2.518462 1.525002 2.538022 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131675 5.747482 5.877016 4.951739 5.671664 37 H 8.625679 6.564927 6.820677 6.312889 7.046778 38 H 10.104054 8.352761 8.556466 8.275312 8.863566 39 H 8.645966 7.296860 6.939037 7.074732 7.214811 40 H 6.869198 5.155153 4.627061 4.613645 4.791239 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777429 7.956293 7.073808 8.928121 7.173425 33 H 5.731556 7.623392 7.225590 11.307030 8.092836 34 H 2.423436 4.173217 3.158107 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059194 9.629652 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927214 3.540228 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573788 5.083954 47 H 2.690426 4.482103 4.395358 9.435847 5.582045 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031162 7.922451 6.712294 27 C 8.698162 9.605360 9.359124 8.136822 7.052815 28 C 10.081412 10.988581 10.717538 9.473052 8.413675 29 C 10.846759 11.853607 11.708625 10.518444 9.377633 30 C 10.332328 11.439332 11.457362 10.361734 9.131689 31 C 8.978974 10.109980 10.189821 9.146873 7.884992 32 H 7.949166 8.401122 8.133660 7.370232 6.859699 33 H 9.105741 10.072905 10.137742 9.239361 8.180778 34 H 5.103187 5.998812 5.846318 4.729873 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247640 9.040209 8.662878 7.388809 6.406128 42 H 11.923825 12.919569 12.745512 11.534624 10.415808 43 H 11.065125 12.224326 12.325103 11.275027 10.012264 44 H 7.095284 8.254020 8.567338 7.791148 6.554778 45 H 5.426152 6.526794 6.825729 6.107327 4.917487 46 H 6.440711 7.428297 7.307532 6.150616 4.920044 47 H 6.779496 7.936283 8.091792 7.127094 5.814739 48 H 7.831961 8.934997 8.935011 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197882 7.207480 33 H 3.174476 3.708097 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340719 9.143887 10.514509 11.166434 10.527513 38 H 10.055693 10.629349 12.014937 12.850698 12.390313 39 H 8.144608 8.173948 9.455461 10.593030 10.578322 40 H 5.893407 6.117271 7.455128 8.467767 8.313749 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761011 8.544518 5.215982 5.207847 37 H 9.150432 8.404527 9.278459 5.631532 6.818158 38 H 11.044727 9.156195 10.910983 7.022294 8.942662 39 H 9.441123 7.424191 9.518202 5.019140 8.084073 40 H 7.126792 6.495342 7.597729 2.752125 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523830 42 H 3.390749 7.979082 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120279 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022953 46 H 4.246894 7.426853 6.270557 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749508 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312212 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804083 10.085923 7.324329 5.425823 42 H 11.096135 12.249483 13.922043 11.567597 9.485599 43 H 9.734722 11.177354 13.144220 11.543625 9.235726 44 H 6.030629 7.107238 9.061298 8.306274 6.113494 45 H 4.832591 5.528736 7.345073 6.678544 4.606685 46 H 5.807079 6.876325 8.453217 6.377311 4.041501 47 H 5.372212 6.965023 8.864995 7.545768 5.158425 48 H 6.702999 8.111939 9.924033 8.087215 5.702659 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669482329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000018 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2645 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000077 0.000000739 0.000000356 2 9 0.000000326 0.000001110 0.000000659 3 9 -0.000000440 0.000000327 -0.000000122 4 8 -0.000000152 -0.000000038 -0.000000115 5 7 0.000000922 -0.000000252 0.000000414 6 7 0.000000533 -0.000000439 0.000000108 7 7 0.000001195 -0.000000439 0.000000300 8 7 -0.000000172 0.000000021 0.000000024 9 7 -0.000000434 -0.000002048 -0.000001170 10 6 0.000000961 -0.000000926 0.000000313 11 6 0.000000608 -0.000000214 0.000000548 12 6 0.000000605 0.000000302 0.000000346 13 6 0.000000019 0.000000304 0.000000199 14 6 -0.000000177 0.000000642 0.000000121 15 6 -0.000000673 0.000000841 -0.000000019 16 6 -0.000000113 0.000000409 0.000000196 17 6 0.000000018 0.000000263 0.000000092 18 6 -0.000000056 -0.000000018 -0.000000222 19 6 -0.000000219 -0.000001794 -0.000000838 20 6 -0.000000203 -0.000000469 -0.000000374 21 6 -0.000000056 -0.000000643 -0.000000379 22 6 -0.000000237 -0.000001007 -0.000000469 23 6 -0.000000309 -0.000001296 -0.000000796 24 6 -0.000000443 -0.000001109 -0.000000890 25 6 -0.000000487 -0.000000672 -0.000000560 26 6 -0.000000003 0.000000515 0.000000209 27 6 -0.000000232 0.000000329 0.000000051 28 6 -0.000000277 0.000000551 0.000000054 29 6 -0.000000100 0.000000899 0.000000332 30 6 0.000000062 0.000001094 0.000000575 31 6 0.000000106 0.000000905 0.000000439 32 1 0.000001067 -0.000001133 0.000000109 33 1 0.000000942 0.000000218 0.000000614 34 1 -0.000000171 -0.000000131 -0.000000185 35 1 -0.000000037 0.000000950 0.000000396 36 1 -0.000000007 0.000000288 0.000000124 37 1 0.000000137 -0.000000496 -0.000000112 38 1 0.000000020 -0.000001200 -0.000000475 39 1 -0.000000584 -0.000001325 -0.000000946 40 1 -0.000000492 -0.000000602 -0.000000537 41 1 -0.000000340 0.000000043 -0.000000168 42 1 -0.000000155 0.000001042 0.000000364 43 1 0.000000203 0.000001391 0.000000727 44 1 0.000000642 0.000000445 0.000000624 45 1 0.000000538 0.000000057 0.000000300 46 1 -0.000000783 0.000000538 -0.000000227 47 1 -0.000000790 0.000001036 -0.000000013 48 1 -0.000000688 0.000000989 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000610 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 0.000000045 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= -4.09D-12 DEPred=-1.05D-11 R= 3.91D-01 Trust test= 3.91D-01 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.84553150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.395865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979441 6.699204 2 9 0 -1.993399 10.817140 2.790045 3 9 0 2.391247 9.345354 -0.041549 4 8 0 1.083782 8.428268 4.480474 5 7 0 1.110926 11.214479 5.090746 6 7 0 2.125435 10.941162 5.939230 7 7 0 2.681449 12.650944 4.565648 8 7 0 -0.489315 7.380110 6.492301 9 7 0 3.766273 4.199846 11.972369 10 6 0 3.039743 11.827356 5.584467 11 6 0 1.459947 12.231500 4.281589 12 6 0 -0.109705 10.439036 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352522 8.344490 4.379651 15 6 0 -1.369711 7.119360 3.455902 16 6 0 -1.475292 7.895661 5.810219 17 6 0 -2.183648 7.277653 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981169 4.681896 11.262229 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110581 6.362913 10.063664 22 6 0 0.820024 5.787072 10.912863 23 6 0 2.016342 5.273750 10.389950 24 6 0 2.265941 5.345755 9.012315 25 6 0 1.325519 5.921003 8.171963 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284857 1.974574 28 6 0 1.302950 9.709533 0.659560 29 6 0 0.339072 10.493221 0.044142 30 6 0 -0.779467 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997235 11.884324 6.085032 33 1 0 0.802096 12.631976 3.522951 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210885 8.979400 4.143961 36 1 0 -2.733844 7.070003 8.960846 37 1 0 -1.020686 6.776287 10.485657 38 1 0 0.630833 5.739786 11.979829 39 1 0 3.190916 4.948761 8.607886 40 1 0 1.514035 5.969879 7.105406 41 1 0 1.960962 8.672110 2.421670 42 1 0 0.462179 10.806223 -0.986533 43 1 0 -1.566011 11.471829 0.357068 44 1 0 -0.941683 11.087888 4.836112 45 1 0 -0.251795 10.115168 6.146514 46 1 0 -0.489985 6.497030 3.635539 47 1 0 -2.265067 6.519403 3.637536 48 1 0 -1.371450 7.427343 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446991 3.884319 5.610108 2.852393 0.000000 6 N 5.938585 5.186284 6.195722 3.086689 1.350502 7 N 7.633009 5.326331 5.677799 4.515616 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384919 9 N 9.349232 12.699507 13.141582 9.011316 10.179032 10 C 7.218851 5.844814 6.183279 4.074111 2.083198 11 C 6.596157 4.018795 5.280784 3.826961 1.345691 12 C 4.088706 3.015402 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715539 3.808666 5.597501 2.963547 5.059276 16 C 1.737233 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346361 9.526145 4.977155 5.927506 18 C 2.543228 6.358949 8.775520 4.072239 5.347597 19 C 8.188874 11.582981 12.242191 7.976690 9.179306 20 C 3.982869 7.642692 9.472002 4.748936 6.060293 21 C 4.699278 8.734453 10.829101 6.071590 7.054054 22 C 6.073833 9.959774 11.624511 6.958528 7.964824 23 C 6.764683 10.225740 11.204226 6.763325 8.012091 24 C 6.297187 9.316366 9.898735 5.606868 7.152251 25 C 4.981854 7.997025 8.962351 4.468994 6.128690 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715116 31 C 5.611392 1.354436 4.068842 3.688089 3.682703 32 H 8.006543 6.919791 6.823529 4.796575 3.125392 33 H 6.777117 3.412561 5.102248 4.320574 2.136037 34 H 4.099456 4.781286 5.739728 0.977968 3.249596 35 H 2.845804 2.292963 6.231536 3.357353 4.114172 36 H 2.448624 7.257278 10.605984 6.040935 6.851030 37 H 4.423465 8.746263 11.360610 6.574196 7.303861 38 H 6.770121 10.822119 12.673307 7.979563 8.812617 39 H 7.122452 9.755115 9.735616 5.795042 7.480365 40 H 4.926399 7.377017 7.952503 3.622025 5.632689 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125428 43 H 7.374142 2.555514 4.510065 5.769501 5.444256 44 H 4.150821 2.316420 6.159255 3.361929 2.072212 45 H 3.497270 3.846015 6.772769 2.721230 2.044538 46 H 4.208524 4.651717 5.471328 2.630654 5.189882 47 H 3.463539 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467547 4.882060 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445729 0.000000 9 N 9.194371 11.289704 7.632513 0.000000 10 C 1.321800 1.358184 5.749470 9.975572 0.000000 11 C 2.203547 1.322380 5.676518 11.356704 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298019 4.422615 2.970498 10.011733 4.295823 14 C 4.612068 5.903648 2.477588 10.051343 5.733579 15 C 5.743616 6.945635 3.172192 10.364946 6.792591 16 C 4.717727 6.437403 1.305059 8.894108 5.991220 17 C 6.038453 8.044374 2.306735 7.760535 7.354153 18 C 5.252660 7.378512 1.378669 6.862473 6.560185 19 C 8.261054 10.413441 6.486666 1.163211 9.126774 20 C 5.643292 7.882906 2.462904 5.393126 6.869452 21 C 6.555234 8.806982 3.732662 4.832392 7.736141 22 C 7.280506 9.532302 4.877859 3.510303 8.354878 23 C 7.206967 9.422731 5.089866 2.592215 8.190834 24 C 6.385309 8.562201 4.252118 3.510844 7.372927 25 C 5.552203 7.754751 2.871215 4.833503 6.672234 26 C 4.023643 4.382609 4.427036 11.345403 4.659532 27 C 4.397732 4.502631 5.181923 11.509090 4.787844 28 C 5.483457 5.080323 6.531408 12.822023 5.635276 29 C 6.176067 5.530508 7.208081 13.915275 6.306246 30 C 5.916410 5.428755 6.690540 13.790251 6.208804 31 C 4.909164 4.873858 5.366007 12.571994 5.434687 32 H 2.101058 2.151169 6.370474 9.683247 1.081943 33 H 3.232411 2.149312 6.169836 12.299586 3.147114 34 H 3.262022 5.057113 1.907288 8.163256 4.409796 35 H 5.086765 6.131312 3.322083 10.947810 6.144510 36 H 6.908591 8.932529 3.350790 7.717422 8.207719 37 H 6.922013 9.124906 4.073556 5.635897 8.125395 38 H 8.110302 10.341142 5.835955 3.493201 9.152159 39 H 6.645739 8.713373 4.891958 3.494519 7.515250 40 H 5.142707 7.242227 2.525482 5.647382 6.241079 41 H 4.189137 4.576774 4.923734 10.699353 4.595936 42 H 7.123960 6.257385 8.281095 14.916246 7.131941 43 H 6.713338 6.094536 7.452685 14.704768 6.976035 44 H 3.262761 3.955171 4.085978 10.978895 4.118082 45 H 2.525164 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985253 2.990137 9.638232 6.683538 47 H 6.642760 7.932541 3.470417 10.546415 7.752801 48 H 6.086725 6.954824 4.179230 11.326941 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392896 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214538 4.789574 4.817727 3.915581 4.672536 18 C 6.681033 4.387800 4.270131 3.670767 4.346688 19 C 10.394228 8.972026 8.928024 8.919941 9.263375 20 C 7.400214 5.369016 5.282798 4.933538 5.478287 21 C 8.386851 6.411913 6.528341 6.146305 6.769057 22 C 9.268978 7.492024 7.594926 7.344603 7.885188 23 C 9.275341 7.683391 7.629001 7.543366 7.934270 24 C 8.393026 6.839666 6.597889 6.599034 6.872944 25 C 7.414544 5.641171 5.342674 5.237061 5.562512 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752174 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637668 7.643383 33 H 1.081055 2.858711 3.601430 4.874305 5.925384 34 H 4.414063 2.665860 1.923667 2.470438 3.065846 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131691 5.747494 5.877020 4.951738 5.671658 37 H 8.625738 6.564974 6.820704 6.312898 7.046770 38 H 10.104093 8.352792 8.556485 8.275318 8.863562 39 H 8.645889 7.296816 6.939011 7.074727 7.214828 40 H 6.869117 5.155100 4.627027 4.613638 4.791260 41 H 4.047168 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013520 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091286 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028530 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774379 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944584 3.764670 2.452422 2.425325 25 C 4.161928 3.764120 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853698 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616153 11.491721 7.770022 32 H 6.777425 7.956296 7.073801 8.928086 7.173410 33 H 5.731559 7.623408 7.225594 11.307013 8.092834 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080603 2.216027 6.607631 2.940738 37 H 4.829015 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035280 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627273 9.876285 44 H 3.379931 5.139742 5.008941 9.885367 6.130799 45 H 2.556609 3.927226 3.540233 8.132838 4.485810 46 H 2.766990 4.796155 4.187603 8.573798 5.083959 47 H 2.690425 4.482094 4.395357 9.435856 5.582046 48 H 3.436361 5.706848 5.403199 10.241530 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036428 9.077383 9.031161 7.922437 6.712278 27 C 8.698174 9.605370 9.359122 8.136806 7.052798 28 C 10.081424 10.988591 10.717536 9.473037 8.413659 29 C 10.846771 11.853618 11.708623 10.518430 9.377618 30 C 10.332341 11.439343 11.457361 10.361721 9.131675 31 C 8.978988 10.109992 10.189820 9.146859 7.884978 32 H 7.949191 8.401137 8.133630 7.370159 6.859631 33 H 9.105770 10.072926 10.137729 9.239317 8.180736 34 H 5.103201 5.998822 5.846317 4.729858 3.535674 35 H 6.804423 8.074367 8.403194 7.546272 6.171284 36 H 2.932182 4.252794 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662875 7.388793 6.406110 42 H 11.923837 12.919580 12.745510 11.534610 10.415794 43 H 11.065139 12.224337 12.325102 11.275014 10.012252 44 H 7.095309 8.254039 8.567335 7.791124 6.554754 45 H 5.426180 6.526814 6.825726 6.107300 4.917457 46 H 6.440708 7.428298 7.307541 6.150633 4.920061 47 H 6.779486 7.936276 8.091799 7.127113 5.814758 48 H 7.831960 8.934998 8.935018 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616331 6.436197 7.197894 7.207490 33 H 3.174464 3.708077 4.121958 4.109839 3.623774 34 H 3.195852 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002118 5.059886 4.106800 36 H 7.302186 8.312451 9.600738 10.033386 9.220699 37 H 8.340745 9.143911 10.514533 11.166458 10.527538 38 H 10.055712 10.629366 12.014954 12.850716 12.390331 39 H 8.144582 8.173921 9.455435 10.593005 10.578298 40 H 5.893377 6.117239 7.455099 8.467739 8.313723 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653415 4.731939 5.436452 5.219779 47 H 4.007327 4.726411 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471675 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040851 4.990946 0.000000 35 H 2.835397 7.123699 4.775460 3.474625 0.000000 36 H 7.860977 8.761017 8.544538 5.215984 5.207847 37 H 9.150459 8.404586 9.278519 5.631555 6.818167 38 H 11.044745 9.156235 10.911022 7.022310 8.942667 39 H 9.441099 7.424080 9.518131 5.019115 8.084067 40 H 7.126765 6.495236 7.597656 2.752084 5.630489 41 H 3.369654 5.280619 4.270401 3.172604 4.523829 42 H 3.390749 7.979094 4.876921 6.933497 6.066673 43 H 2.136507 7.995588 4.120277 6.556898 4.579150 44 H 2.813146 5.156260 2.673830 3.644904 2.556496 45 H 4.109435 4.603036 3.785246 2.558525 3.022949 46 H 4.246890 7.426849 6.270543 2.645876 3.063030 47 H 4.426081 8.601688 6.839896 3.874087 2.512168 48 H 3.062226 7.887437 5.749498 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712196 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764180 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804105 10.085940 7.324301 5.425788 42 H 11.096136 12.249506 13.922060 11.567572 9.485573 43 H 9.734726 11.177379 13.144239 11.543602 9.235702 44 H 6.030645 7.107285 9.061330 8.306234 6.113449 45 H 4.832605 5.528787 7.345106 6.678501 4.606631 46 H 5.807073 6.876318 8.453214 6.377335 4.041529 47 H 5.372201 6.965001 8.864982 7.545797 5.158460 48 H 6.702993 8.111935 9.924032 8.087230 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566528 7.201921 6.089776 1.771801 0.000000 46 H 3.494509 6.390564 6.054323 4.766695 4.410517 47 H 4.896101 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128206 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672053030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000020 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2144 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3137 1508. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000036 0.000000721 0.000000261 2 9 0.000000297 0.000001101 0.000000692 3 9 -0.000000468 0.000000354 -0.000000114 4 8 -0.000000147 -0.000000062 -0.000000107 5 7 0.000000539 -0.000000055 0.000000297 6 7 0.000000958 -0.000000739 0.000000232 7 7 0.000000900 -0.000000577 0.000000498 8 7 -0.000000287 0.000000116 -0.000000189 9 7 -0.000000429 -0.000002043 -0.000001164 10 6 0.000000941 -0.000000657 0.000000148 11 6 0.000001192 -0.000000024 0.000000403 12 6 0.000000360 0.000000063 0.000000424 13 6 0.000000035 0.000000338 0.000000103 14 6 -0.000000199 0.000000704 0.000000236 15 6 -0.000000605 0.000000779 -0.000000028 16 6 -0.000000049 0.000000477 0.000000027 17 6 -0.000000073 0.000000275 0.000000150 18 6 -0.000000187 -0.000000072 -0.000000013 19 6 -0.000000371 -0.000001736 -0.000000976 20 6 -0.000000180 -0.000000502 -0.000000229 21 6 -0.000000016 -0.000000642 -0.000000279 22 6 -0.000000012 -0.000001069 -0.000000550 23 6 -0.000000385 -0.000001251 -0.000000776 24 6 -0.000000458 -0.000001164 -0.000000728 25 6 -0.000000340 -0.000000786 -0.000000541 26 6 -0.000000049 0.000000553 0.000000244 27 6 -0.000000210 0.000000362 -0.000000010 28 6 -0.000000228 0.000000490 0.000000122 29 6 -0.000000141 0.000000921 0.000000320 30 6 0.000000099 0.000001104 0.000000465 31 6 0.000000160 0.000000893 0.000000528 32 1 0.000000984 -0.000001139 0.000000099 33 1 0.000000902 0.000000157 0.000000644 34 1 -0.000000164 -0.000000145 -0.000000135 35 1 -0.000000041 0.000000925 0.000000388 36 1 0.000000064 0.000000275 0.000000153 37 1 0.000000130 -0.000000421 -0.000000130 38 1 0.000000041 -0.000001159 -0.000000515 39 1 -0.000000638 -0.000001351 -0.000000946 40 1 -0.000000539 -0.000000614 -0.000000612 41 1 -0.000000327 0.000000055 -0.000000194 42 1 -0.000000156 0.000001041 0.000000367 43 1 0.000000193 0.000001390 0.000000734 44 1 0.000000649 0.000000487 0.000000535 45 1 0.000000531 0.000000042 0.000000384 46 1 -0.000000822 0.000000539 -0.000000249 47 1 -0.000000800 0.000001046 -0.000000007 48 1 -0.000000690 0.000001000 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000044 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= 1.27D-11 DEPred=-1.40D-11 R=-9.12D-01 Trust test=-9.12D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.80573481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.402707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391259 9.345368 -0.041543 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110915 11.214486 5.090746 6 7 0 2.125432 10.941170 5.939221 7 7 0 2.681421 12.650973 4.565655 8 7 0 -0.489312 7.380103 6.492298 9 7 0 3.766264 4.199823 11.972366 10 6 0 3.039729 11.827378 5.584464 11 6 0 1.459923 12.231518 4.281597 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344483 4.379648 15 6 0 -1.369698 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183642 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681878 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110559 6.362955 10.063669 22 6 0 0.820043 5.787108 10.912868 23 6 0 2.016337 5.273737 10.389948 24 6 0 2.265917 5.345700 9.012307 25 6 0 1.325497 5.920954 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974577 28 6 0 1.302958 9.709540 0.659564 29 6 0 0.339078 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997222 11.884351 6.085025 33 1 0 0.802064 12.631994 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143954 36 1 0 -2.733837 7.070015 8.960850 37 1 0 -1.020644 6.776368 10.485666 38 1 0 0.630870 5.739856 11.979839 39 1 0 3.190873 4.948668 8.607873 40 1 0 1.513997 5.969798 7.105394 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489971 6.497024 3.635541 47 1 0 -2.265054 6.519393 3.637531 48 1 0 -1.371434 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186279 6.195708 3.086687 1.350502 7 N 7.632996 5.326324 5.677807 4.515630 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179050 10 C 7.218843 5.844807 6.183271 4.074118 2.083198 11 C 6.596142 4.018789 5.280794 3.826974 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179322 20 C 3.982868 7.642691 9.472004 4.748936 6.060298 21 C 4.699279 8.734439 10.829090 6.071576 7.054028 22 C 6.073834 9.959763 11.624502 6.958517 7.964806 23 C 6.764682 10.225741 11.204229 6.763326 8.012105 24 C 6.297185 9.316379 9.898750 5.606885 7.152295 25 C 4.981851 7.997038 8.962367 4.469013 6.128734 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823517 4.796580 3.125392 33 H 6.777097 3.412554 5.102272 4.320590 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746236 11.360589 6.574170 7.303807 38 H 6.770123 10.822101 12.673291 7.979545 8.812582 39 H 7.122449 9.755137 9.735643 5.795071 7.480433 40 H 4.926394 7.377041 7.952532 3.622066 5.632764 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444251 44 H 4.150803 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189885 47 H 3.463552 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445741 0.000000 9 N 9.194396 11.289738 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975607 0.000000 11 C 2.203547 1.322380 5.676526 11.356728 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970499 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364937 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378515 1.378669 6.862472 6.560191 19 C 8.261077 10.413471 6.486665 1.163211 9.126806 20 C 5.643303 7.882917 2.462904 5.393125 6.869466 21 C 6.555210 8.806956 3.732658 4.832392 7.736117 22 C 7.280491 9.532285 4.877856 3.510303 8.354863 23 C 7.206987 9.422756 5.089866 2.592215 8.190861 24 C 6.385364 8.562264 4.252121 3.510843 7.372994 25 C 5.552258 7.754810 2.871219 4.833503 6.672297 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502638 5.181924 11.509093 4.787839 28 C 5.483444 5.080328 6.531409 12.822026 5.635269 29 C 6.176055 5.530508 7.208082 13.915279 6.306237 30 C 5.916400 5.428750 6.690540 13.790254 6.208795 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151168 6.370488 9.683289 1.081943 33 H 3.232411 2.149312 6.169842 12.299608 3.147114 34 H 3.262026 5.057128 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932516 3.350790 7.717418 8.207712 37 H 6.921960 9.124845 4.073548 5.635898 8.125337 38 H 8.110268 10.341103 5.835951 3.493201 9.152122 39 H 6.645822 8.713470 4.891963 3.494518 7.515350 40 H 5.142796 7.242323 2.525489 5.647383 6.241180 41 H 4.189126 4.576786 4.923737 10.699357 4.595934 42 H 7.123948 6.257384 8.281096 14.916249 7.131931 43 H 6.713329 6.094529 7.452685 14.704771 6.976025 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767046 9.223699 3.752562 46 H 5.647806 6.985265 2.990131 9.638221 6.683543 47 H 6.642760 7.932547 3.470414 10.546405 7.752804 48 H 6.086720 6.954830 4.179226 11.326932 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214526 4.789563 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394250 8.972032 8.928027 8.919940 9.263368 20 C 7.400220 5.369015 5.282798 4.933538 5.478285 21 C 8.386824 6.411889 6.528327 6.146300 6.769060 22 C 9.268960 7.492006 7.594915 7.344599 7.885188 23 C 9.275358 7.683396 7.629003 7.543365 7.934263 24 C 8.393077 6.839693 6.597904 6.599037 6.872932 25 C 7.414593 5.641200 5.342692 5.237064 5.562500 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752185 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414076 2.665862 1.923668 2.470438 3.065843 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747482 5.877016 4.951739 5.671664 37 H 8.625680 6.564927 6.820677 6.312889 7.046778 38 H 10.104055 8.352761 8.556467 8.275312 8.863566 39 H 8.645968 7.296860 6.939037 7.074732 7.214811 40 H 6.869199 5.155153 4.627061 4.613645 4.791239 41 H 4.047182 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189652 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178995 46 H 6.091297 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956295 7.073810 8.928125 7.173428 33 H 5.731556 7.623393 7.225590 11.307032 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927214 3.540228 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573788 5.083954 47 H 2.690426 4.482103 4.395358 9.435847 5.582045 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031163 7.922452 6.712294 27 C 8.698162 9.605360 9.359125 8.136822 7.052815 28 C 10.081412 10.988582 10.717539 9.473052 8.413675 29 C 10.846759 11.853608 11.708625 10.518444 9.377633 30 C 10.332329 11.439332 11.457362 10.361734 9.131689 31 C 8.978974 10.109981 10.189821 9.146873 7.884992 32 H 7.949169 8.401125 8.133663 7.370234 6.859701 33 H 9.105742 10.072906 10.137744 9.239362 8.180779 34 H 5.103188 5.998812 5.846318 4.729873 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040209 8.662878 7.388810 6.406128 42 H 11.923825 12.919570 12.745512 11.534624 10.415808 43 H 11.065125 12.224326 12.325103 11.275027 10.012265 44 H 7.095284 8.254020 8.567338 7.791148 6.554778 45 H 5.426152 6.526794 6.825729 6.107327 4.917487 46 H 6.440711 7.428297 7.307532 6.150616 4.920044 47 H 6.779496 7.936283 8.091792 7.127094 5.814739 48 H 7.831961 8.934997 8.935011 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197881 7.207479 33 H 3.174477 3.708098 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340719 9.143887 10.514510 11.166434 10.527513 38 H 10.055694 10.629349 12.014937 12.850699 12.390313 39 H 8.144608 8.173949 9.455461 10.593031 10.578322 40 H 5.893408 6.117271 7.455129 8.467767 8.313749 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731945 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040862 4.990960 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544518 5.215982 5.207847 37 H 9.150432 8.404529 9.278460 5.631532 6.818158 38 H 11.044727 9.156199 10.910984 7.022294 8.942662 39 H 9.441123 7.424194 9.518203 5.019140 8.084074 40 H 7.126792 6.495344 7.597730 2.752125 5.630496 41 H 3.369654 5.280614 4.270424 3.172605 4.523830 42 H 3.390749 7.979080 4.876936 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673822 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558526 3.022953 46 H 4.246894 7.426854 6.270557 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749508 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312212 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804083 10.085924 7.324330 5.425824 42 H 11.096135 12.249483 13.922043 11.567597 9.485599 43 H 9.734722 11.177354 13.144221 11.543625 9.235726 44 H 6.030629 7.107238 9.061299 8.306274 6.113494 45 H 4.832592 5.528736 7.345073 6.678544 4.606685 46 H 5.807079 6.876325 8.453217 6.377312 4.041501 47 H 5.372212 6.965022 8.864995 7.545768 5.158425 48 H 6.702999 8.111939 9.924033 8.087215 5.702659 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668971922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2423 1733. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000006 0.000000716 0.000000388 2 9 0.000000325 0.000001109 0.000000661 3 9 -0.000000441 0.000000328 -0.000000116 4 8 -0.000000128 -0.000000040 -0.000000116 5 7 0.000000791 -0.000000316 0.000000392 6 7 0.000000594 -0.000000465 0.000000195 7 7 0.000001205 -0.000000549 0.000000406 8 7 -0.000000090 0.000000030 -0.000000084 9 7 -0.000000403 -0.000002068 -0.000001142 10 6 0.000000968 -0.000000781 0.000000164 11 6 0.000000731 -0.000000116 0.000000542 12 6 0.000000593 0.000000275 0.000000331 13 6 -0.000000004 0.000000277 0.000000216 14 6 -0.000000169 0.000000630 0.000000151 15 6 -0.000000687 0.000000854 -0.000000012 16 6 -0.000000216 0.000000425 0.000000191 17 6 -0.000000055 0.000000292 0.000000059 18 6 -0.000000128 -0.000000023 -0.000000134 19 6 -0.000000392 -0.000001683 -0.000000996 20 6 -0.000000175 -0.000000472 -0.000000385 21 6 -0.000000071 -0.000000645 -0.000000307 22 6 -0.000000140 -0.000001046 -0.000000496 23 6 -0.000000222 -0.000001352 -0.000000724 24 6 -0.000000445 -0.000001131 -0.000000769 25 6 -0.000000433 -0.000000692 -0.000000589 26 6 -0.000000008 0.000000521 0.000000211 27 6 -0.000000205 0.000000320 0.000000034 28 6 -0.000000293 0.000000571 0.000000029 29 6 -0.000000096 0.000000890 0.000000347 30 6 0.000000075 0.000001086 0.000000578 31 6 0.000000084 0.000000930 0.000000409 32 1 0.000001037 -0.000001155 0.000000109 33 1 0.000000909 0.000000222 0.000000602 34 1 -0.000000176 -0.000000131 -0.000000180 35 1 -0.000000025 0.000000950 0.000000396 36 1 0.000000000 0.000000291 0.000000118 37 1 0.000000138 -0.000000481 -0.000000120 38 1 0.000000012 -0.000001177 -0.000000493 39 1 -0.000000613 -0.000001326 -0.000000961 40 1 -0.000000504 -0.000000610 -0.000000550 41 1 -0.000000338 0.000000040 -0.000000158 42 1 -0.000000156 0.000001042 0.000000369 43 1 0.000000205 0.000001388 0.000000729 44 1 0.000000641 0.000000455 0.000000628 45 1 0.000000544 0.000000057 0.000000306 46 1 -0.000000775 0.000000535 -0.000000226 47 1 -0.000000782 0.000001037 -0.000000018 48 1 -0.000000687 0.000000987 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000608 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 0.000000029 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= -2.32D-11 DEPred=-1.40D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.50425448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.993344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979443 6.699204 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391253 9.345361 -0.041546 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110921 11.214481 5.090747 6 7 0 2.125433 10.941164 5.939228 7 7 0 2.681439 12.650953 4.565653 8 7 0 -0.489315 7.380106 6.492299 9 7 0 3.766271 4.199840 11.972367 10 6 0 3.039737 11.827362 5.584468 11 6 0 1.459939 12.231506 4.281593 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344487 4.379650 15 6 0 -1.369706 7.119357 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183646 7.277655 8.054276 18 6 0 -0.864022 7.030414 7.772157 19 6 0 2.981167 4.681891 11.262227 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110571 6.362932 10.063666 22 6 0 0.820033 5.787089 10.912865 23 6 0 2.016341 5.273746 10.389948 24 6 0 2.265931 5.345733 9.012311 25 6 0 1.325510 5.920983 8.171959 26 6 0 0.071779 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302954 9.709537 0.659562 29 6 0 0.339075 10.493223 0.044143 30 6 0 -0.779465 10.860590 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997229 11.884331 6.085032 33 1 0 0.802086 12.631982 3.522957 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733842 7.070007 8.960847 37 1 0 -1.020668 6.776322 10.485661 38 1 0 0.630850 5.739818 11.979833 39 1 0 3.190898 4.948723 8.607880 40 1 0 1.514019 5.969845 7.105400 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462183 10.806225 -0.986531 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941686 11.087885 4.836112 45 1 0 -0.251797 10.115166 6.146514 46 1 0 -0.489980 6.497028 3.635539 47 1 0 -2.265063 6.519399 3.637533 48 1 0 -1.371444 7.427340 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446986 3.884319 5.610106 2.852394 0.000000 6 N 5.938581 5.186283 6.195717 3.086688 1.350502 7 N 7.633004 5.326330 5.677801 4.515620 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179035 10 C 7.218847 5.844813 6.183275 4.074113 2.083198 11 C 6.596152 4.018794 5.280786 3.826965 1.345691 12 C 4.088701 3.015403 5.833691 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927501 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582981 12.242191 7.976690 9.179309 20 C 3.982868 7.642692 9.472002 4.748935 6.060293 21 C 4.699278 8.734447 10.829095 6.071583 7.054041 22 C 6.073834 9.959769 11.624506 6.958522 7.964813 23 C 6.764682 10.225740 11.204226 6.763324 8.012094 24 C 6.297186 9.316371 9.898740 5.606874 7.152266 25 C 4.981853 7.997031 8.962356 4.469001 6.128706 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715115 31 C 5.611390 1.354436 4.068841 3.688089 3.682702 32 H 8.006540 6.919790 6.823524 4.796576 3.125392 33 H 6.777110 3.412560 5.102255 4.320579 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746252 11.360600 6.574185 7.303836 38 H 6.770122 10.822111 12.673299 7.979555 8.812599 39 H 7.122450 9.755124 9.735626 5.795053 7.480391 40 H 4.926397 7.377027 7.952514 3.622041 5.632719 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150815 2.316420 6.159254 3.361929 2.072212 45 H 3.497264 3.846016 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471330 2.630654 5.189883 47 H 3.463544 4.388917 6.572896 3.945770 5.962625 48 H 4.611342 3.467547 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194377 11.289712 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975580 0.000000 11 C 2.203547 1.322380 5.676520 11.356709 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422617 2.970498 10.011733 4.295823 14 C 4.612068 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172191 10.364943 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038450 8.044369 2.306736 7.760535 7.354149 18 C 5.252659 7.378511 1.378669 6.862473 6.560185 19 C 8.261059 10.413448 6.486665 1.163211 9.126781 20 C 5.643293 7.882908 2.462904 5.393126 6.869454 21 C 6.555220 8.806968 3.732660 4.832392 7.736126 22 C 7.280495 9.532290 4.877858 3.510303 8.354866 23 C 7.206971 9.422736 5.089866 2.592215 8.190840 24 C 6.385329 8.562223 4.252119 3.510844 7.372950 25 C 5.552223 7.754772 2.871217 4.833503 6.672256 26 C 4.023640 4.382610 4.427036 11.345403 4.659531 27 C 4.397728 4.502633 5.181923 11.509090 4.787842 28 C 5.483453 5.080325 6.531408 12.822022 5.635273 29 C 6.176063 5.530508 7.208081 13.915275 6.306243 30 C 5.916407 5.428754 6.690540 13.790251 6.208801 31 C 4.909162 4.873858 5.366007 12.571994 5.434685 32 H 2.101058 2.151168 6.370477 9.683257 1.081943 33 H 3.232411 2.149312 6.169838 12.299591 3.147114 34 H 3.262023 5.057117 1.907288 8.163256 4.409799 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908588 8.932522 3.350790 7.717421 8.207714 37 H 6.921987 9.124877 4.073553 5.635897 8.125366 38 H 8.110282 10.341120 5.835953 3.493201 9.152137 39 H 6.645770 8.713409 4.891960 3.494518 7.515287 40 H 5.142742 7.242264 2.525485 5.647382 6.241118 41 H 4.189133 4.576777 4.923734 10.699352 4.595935 42 H 7.123956 6.257384 8.281095 14.916245 7.131938 43 H 6.713335 6.094535 7.452685 14.704768 6.976033 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525166 4.187268 2.767044 9.223694 3.752560 46 H 5.647806 6.985257 2.990135 9.638229 6.683539 47 H 6.642760 7.932543 3.470416 10.546412 7.752802 48 H 6.086723 6.954826 4.179228 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214533 4.789569 4.817726 3.915581 4.672538 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394233 8.972027 8.928024 8.919940 9.263373 20 C 7.400214 5.369014 5.282798 4.933538 5.478287 21 C 8.386837 6.411902 6.528334 6.146303 6.769059 22 C 9.268967 7.492015 7.594920 7.344601 7.885189 23 C 9.275344 7.683391 7.629001 7.543365 7.934268 24 C 8.393044 6.839676 6.597894 6.599035 6.872940 25 C 7.414562 5.641182 5.342681 5.237063 5.562508 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752177 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601433 4.874306 5.925387 34 H 4.414067 2.665861 1.923668 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131684 5.747489 5.877018 4.951739 5.671661 37 H 8.625711 6.564953 6.820692 6.312894 7.046774 38 H 10.104074 8.352777 8.556476 8.275315 8.863564 39 H 8.645918 7.296833 6.939021 7.074729 7.214822 40 H 6.869149 5.155122 4.627041 4.613641 4.791252 41 H 4.047172 3.828713 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056733 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091290 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452350 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452422 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865293 6.247911 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770021 32 H 6.777426 7.956293 7.073802 8.928095 7.173413 33 H 5.731558 7.623402 7.225592 11.307017 8.092833 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069155 4.648098 2.675473 3.408062 39 H 6.187460 5.883547 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379929 5.139737 5.008938 9.885368 6.130797 45 H 2.556608 3.927221 3.540230 8.132839 4.485808 46 H 2.766990 4.796157 4.187603 8.573795 5.083958 47 H 2.690425 4.482098 4.395358 9.435853 5.582046 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036422 9.077377 9.031161 7.922442 6.712284 27 C 8.698168 9.605365 9.359122 8.136812 7.052804 28 C 10.081418 10.988586 10.717536 9.473042 8.413665 29 C 10.846765 11.853612 11.708623 10.518435 9.377624 30 C 10.332336 11.439337 11.457360 10.361726 9.131680 31 C 8.978982 10.109986 10.189819 9.146864 7.884983 32 H 7.949176 8.401125 8.133637 7.370185 6.859656 33 H 9.105757 10.072915 10.137732 9.239333 8.180752 34 H 5.103194 5.998817 5.846317 4.729864 3.535681 35 H 6.804421 8.074366 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247646 9.040213 8.662875 7.388798 6.406116 42 H 11.923831 12.919574 12.745510 11.534614 10.415799 43 H 11.065133 12.224332 12.325102 11.275018 10.012257 44 H 7.095298 8.254030 8.567335 7.791133 6.554764 45 H 5.426167 6.526804 6.825726 6.107311 4.917469 46 H 6.440710 7.428298 7.307538 6.150627 4.920055 47 H 6.779491 7.936280 8.091797 7.127106 5.814751 48 H 7.831961 8.934998 8.935016 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616328 6.436193 7.197889 7.207487 33 H 3.174468 3.708083 4.121964 4.109843 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340733 9.143900 10.514522 11.166447 10.527527 38 H 10.055703 10.629358 12.014946 12.850707 12.390323 39 H 8.144592 8.173932 9.455445 10.593015 10.578307 40 H 5.893389 6.117252 7.455111 8.467750 8.313734 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436454 5.219780 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040854 4.990951 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860976 8.761013 8.544530 5.215983 5.207847 37 H 9.150447 8.404557 9.278492 5.631545 6.818163 38 H 11.044737 9.156213 10.911003 7.022302 8.942665 39 H 9.441109 7.424122 9.518158 5.019125 8.084069 40 H 7.126776 6.495278 7.597685 2.752101 5.630492 41 H 3.369654 5.280616 4.270408 3.172604 4.523829 42 H 3.390749 7.979089 4.876926 6.933497 6.066673 43 H 2.136507 7.995584 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022950 46 H 4.246891 7.426850 6.270548 2.645874 3.063030 47 H 4.426081 8.601689 6.839897 3.874086 2.512167 48 H 3.062227 7.887436 5.749501 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804094 10.085931 7.324311 5.425802 42 H 11.096136 12.249496 13.922052 11.567581 9.485583 43 H 9.734725 11.177368 13.144230 11.543611 9.235712 44 H 6.030639 7.107265 9.061316 8.306250 6.113468 45 H 4.832599 5.528765 7.345090 6.678519 4.606654 46 H 5.807076 6.876322 8.453216 6.377326 4.041518 47 H 5.372206 6.965011 8.864989 7.545786 5.158446 48 H 6.702995 8.111937 9.924033 8.087224 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054324 4.766695 4.410516 47 H 4.896103 6.869987 5.981360 4.904995 4.824704 48 H 3.557334 5.128208 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671768746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2080 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1332 709. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000736 0.000000272 2 9 0.000000320 0.000001095 0.000000680 3 9 -0.000000452 0.000000345 -0.000000122 4 8 -0.000000171 -0.000000054 -0.000000094 5 7 0.000000704 -0.000000007 0.000000310 6 7 0.000000837 -0.000000691 0.000000200 7 7 0.000000913 -0.000000485 0.000000364 8 7 -0.000000247 0.000000063 -0.000000055 9 7 -0.000000395 -0.000002071 -0.000001132 10 6 0.000000933 -0.000000806 0.000000262 11 6 0.000000987 -0.000000116 0.000000420 12 6 0.000000440 0.000000125 0.000000398 13 6 0.000000064 0.000000339 0.000000125 14 6 -0.000000184 0.000000661 0.000000192 15 6 -0.000000627 0.000000797 -0.000000036 16 6 -0.000000122 0.000000495 0.000000065 17 6 0.000000018 0.000000272 0.000000112 18 6 -0.000000130 -0.000000081 -0.000000051 19 6 -0.000000403 -0.000001701 -0.000001008 20 6 -0.000000209 -0.000000472 -0.000000309 21 6 -0.000000006 -0.000000646 -0.000000304 22 6 -0.000000048 -0.000001055 -0.000000536 23 6 -0.000000345 -0.000001277 -0.000000759 24 6 -0.000000471 -0.000001148 -0.000000751 25 6 -0.000000376 -0.000000765 -0.000000529 26 6 -0.000000025 0.000000538 0.000000211 27 6 -0.000000229 0.000000357 0.000000017 28 6 -0.000000247 0.000000505 0.000000114 29 6 -0.000000124 0.000000912 0.000000311 30 6 0.000000076 0.000001106 0.000000507 31 6 0.000000142 0.000000895 0.000000518 32 1 0.000001034 -0.000001130 0.000000117 33 1 0.000000946 0.000000166 0.000000671 34 1 -0.000000171 -0.000000134 -0.000000156 35 1 -0.000000037 0.000000937 0.000000389 36 1 0.000000031 0.000000272 0.000000157 37 1 0.000000122 -0.000000440 -0.000000125 38 1 0.000000029 -0.000001167 -0.000000517 39 1 -0.000000632 -0.000001340 -0.000000951 40 1 -0.000000525 -0.000000614 -0.000000588 41 1 -0.000000341 0.000000058 -0.000000191 42 1 -0.000000156 0.000001044 0.000000361 43 1 0.000000193 0.000001393 0.000000727 44 1 0.000000653 0.000000467 0.000000568 45 1 0.000000527 0.000000048 0.000000363 46 1 -0.000000811 0.000000541 -0.000000242 47 1 -0.000000797 0.000001040 -0.000000010 48 1 -0.000000690 0.000000993 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000608 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 0.000000025 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= 8.19D-12 DEPred=-4.99D-12 R=-1.64D+00 Trust test=-1.64D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.15620995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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-0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-4.110141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391259 9.345367 -0.041543 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125432 10.941170 5.939222 7 7 0 2.681422 12.650971 4.565654 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199824 11.972366 10 6 0 3.039729 11.827377 5.584464 11 6 0 1.459924 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369698 7.119352 3.455901 16 6 0 -1.475288 7.895658 5.810217 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681878 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110560 6.362953 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345703 9.012308 25 6 0 1.325498 5.920956 8.171956 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997223 11.884349 6.085025 33 1 0 0.802065 12.631994 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070016 8.960850 37 1 0 -1.020646 6.776364 10.485665 38 1 0 0.630868 5.739853 11.979838 39 1 0 3.190875 4.948672 8.607874 40 1 0 1.513999 5.969802 7.105395 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489971 6.497025 3.635542 47 1 0 -2.265054 6.519393 3.637532 48 1 0 -1.371434 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186279 6.195708 3.086687 1.350502 7 N 7.632996 5.326324 5.677806 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179050 10 C 7.218843 5.844808 6.183271 4.074117 2.083198 11 C 6.596142 4.018789 5.280794 3.826974 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179322 20 C 3.982868 7.642691 9.472004 4.748936 6.060298 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316379 9.898750 5.606885 7.152293 25 C 4.981851 7.997038 8.962366 4.469012 6.128732 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823517 4.796580 3.125392 33 H 6.777097 3.412554 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746237 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735642 5.795070 7.480430 40 H 4.926394 7.377040 7.952531 3.622064 5.632761 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150803 2.316419 6.159256 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721228 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189885 47 H 3.463552 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194395 11.289737 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975606 0.000000 11 C 2.203547 1.322380 5.676526 11.356727 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970500 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038450 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261077 10.413470 6.486665 1.163211 9.126805 20 C 5.643302 7.882917 2.462904 5.393125 6.869466 21 C 6.555212 8.806958 3.732658 4.832392 7.736119 22 C 7.280492 9.532287 4.877856 3.510303 8.354865 23 C 7.206987 9.422755 5.089865 2.592215 8.190860 24 C 6.385362 8.562261 4.252120 3.510843 7.372991 25 C 5.552256 7.754808 2.871219 4.833503 6.672294 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397722 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530507 7.208082 13.915279 6.306237 30 C 5.916400 5.428750 6.690540 13.790254 6.208795 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151169 6.370487 9.683288 1.081943 33 H 3.232411 2.149312 6.169842 12.299607 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932516 3.350790 7.717418 8.207712 37 H 6.921963 9.124848 4.073549 5.635898 8.125340 38 H 8.110270 10.341105 5.835951 3.493201 9.152124 39 H 6.645818 8.713466 4.891962 3.494518 7.515346 40 H 5.142792 7.242319 2.525489 5.647382 6.241175 41 H 4.189127 4.576786 4.923737 10.699357 4.595934 42 H 7.123948 6.257384 8.281096 14.916249 7.131931 43 H 6.713329 6.094529 7.452685 14.704771 6.976026 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985264 2.990131 9.638221 6.683542 47 H 6.642760 7.932546 3.470413 10.546405 7.752803 48 H 6.086720 6.954829 4.179226 11.326932 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789563 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394249 8.972032 8.928027 8.919939 9.263368 20 C 7.400220 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769059 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275358 7.683396 7.629003 7.543365 7.934263 24 C 8.393075 6.839692 6.597904 6.599037 6.872932 25 C 7.414591 5.641198 5.342691 5.237064 5.562500 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470437 3.065842 35 H 4.906128 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747482 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104058 8.352763 8.556468 8.275312 8.863565 39 H 8.645965 7.296858 6.939036 7.074732 7.214811 40 H 6.869195 5.155151 4.627060 4.613644 4.791240 41 H 4.047181 3.828714 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956295 7.073809 8.928124 7.173427 33 H 5.731556 7.623393 7.225591 11.307031 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269247 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573788 5.083954 47 H 2.690426 4.482103 4.395358 9.435847 5.582044 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712294 27 C 8.698163 9.605361 9.359125 8.136822 7.052814 28 C 10.081413 10.988582 10.717539 9.473052 8.413674 29 C 10.846760 11.853608 11.708625 10.518444 9.377632 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949171 8.401126 8.133662 7.370231 6.859698 33 H 9.105744 10.072907 10.137743 9.239361 8.180778 34 H 5.103189 5.998813 5.846319 4.729873 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406128 42 H 11.923826 12.919570 12.745512 11.534623 10.415808 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567338 7.791147 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440710 7.428297 7.307532 6.150616 4.920045 47 H 6.779495 7.936282 8.091792 7.127094 5.814739 48 H 7.831961 8.934997 8.935011 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197881 7.207480 33 H 3.174476 3.708097 4.121977 4.109853 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340720 9.143888 10.514511 11.166435 10.527514 38 H 10.055695 10.629350 12.014938 12.850700 12.390314 39 H 8.144607 8.173948 9.455460 10.593030 10.578321 40 H 5.893406 6.117270 7.455127 8.467766 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775457 3.474625 0.000000 36 H 7.860973 8.761013 8.544519 5.215982 5.207847 37 H 9.150434 8.404532 9.278463 5.631533 6.818158 38 H 11.044728 9.156201 10.910986 7.022295 8.942663 39 H 9.441122 7.424189 9.518200 5.019139 8.084073 40 H 7.126791 6.495339 7.597727 2.752124 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523829 42 H 3.390749 7.979080 4.876935 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085924 7.324329 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030629 7.107240 9.061300 8.306272 6.113492 45 H 4.832592 5.528739 7.345075 6.678542 4.606682 46 H 5.807078 6.876325 8.453217 6.377312 4.041502 47 H 5.372212 6.965021 8.864994 7.545769 5.158427 48 H 6.702999 8.111938 9.924033 8.087215 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669278182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2441 612. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000714 0.000000355 2 9 0.000000318 0.000001112 0.000000663 3 9 -0.000000448 0.000000333 -0.000000115 4 8 -0.000000137 -0.000000039 -0.000000125 5 7 0.000000745 -0.000000252 0.000000378 6 7 0.000000652 -0.000000490 0.000000170 7 7 0.000001151 -0.000000502 0.000000366 8 7 -0.000000143 0.000000050 -0.000000100 9 7 -0.000000384 -0.000002078 -0.000001124 10 6 0.000000955 -0.000000819 0.000000221 11 6 0.000000816 -0.000000147 0.000000545 12 6 0.000000557 0.000000229 0.000000349 13 6 0.000000013 0.000000322 0.000000198 14 6 -0.000000182 0.000000641 0.000000161 15 6 -0.000000663 0.000000834 -0.000000011 16 6 -0.000000184 0.000000427 0.000000160 17 6 -0.000000054 0.000000283 0.000000092 18 6 -0.000000137 -0.000000020 -0.000000142 19 6 -0.000000520 -0.000001613 -0.000001111 20 6 -0.000000187 -0.000000473 -0.000000369 21 6 -0.000000043 -0.000000662 -0.000000256 22 6 -0.000000029 -0.000001092 -0.000000539 23 6 -0.000000215 -0.000001352 -0.000000697 24 6 -0.000000463 -0.000001140 -0.000000665 25 6 -0.000000375 -0.000000729 -0.000000568 26 6 -0.000000008 0.000000516 0.000000228 27 6 -0.000000209 0.000000326 0.000000029 28 6 -0.000000280 0.000000554 0.000000042 29 6 -0.000000105 0.000000894 0.000000343 30 6 0.000000079 0.000001090 0.000000556 31 6 0.000000095 0.000000928 0.000000429 32 1 0.000001034 -0.000001141 0.000000102 33 1 0.000000916 0.000000211 0.000000607 34 1 -0.000000163 -0.000000143 -0.000000163 35 1 -0.000000033 0.000000943 0.000000397 36 1 0.000000007 0.000000286 0.000000128 37 1 0.000000120 -0.000000473 -0.000000124 38 1 0.000000003 -0.000001177 -0.000000519 39 1 -0.000000629 -0.000001307 -0.000000962 40 1 -0.000000509 -0.000000596 -0.000000571 41 1 -0.000000333 0.000000040 -0.000000164 42 1 -0.000000156 0.000001041 0.000000371 43 1 0.000000205 0.000001389 0.000000730 44 1 0.000000644 0.000000462 0.000000612 45 1 0.000000539 0.000000053 0.000000317 46 1 -0.000000790 0.000000538 -0.000000231 47 1 -0.000000789 0.000001038 -0.000000014 48 1 -0.000000689 0.000000992 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000030 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= 1.18D-11 DEPred=-4.11D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.80961766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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=-6.827546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993399 10.817138 2.790044 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110923 11.214481 5.090747 6 7 0 2.125434 10.941164 5.939228 7 7 0 2.681442 12.650950 4.565650 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766272 4.199842 11.972368 10 6 0 3.039739 11.827361 5.584467 11 6 0 1.459942 12.231504 4.281591 12 6 0 -0.109707 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369708 7.119358 3.455901 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277654 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981168 4.681893 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110575 6.362924 10.063665 22 6 0 0.820029 5.787082 10.912864 23 6 0 2.016341 5.273747 10.389949 24 6 0 2.265935 5.345742 9.012313 25 6 0 1.325513 5.920990 8.171960 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709535 0.659561 29 6 0 0.339074 10.493223 0.044143 30 6 0 -0.779465 10.860590 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997231 11.884329 6.085031 33 1 0 0.802089 12.631979 3.522954 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979397 4.143959 36 1 0 -2.733843 7.070005 8.960847 37 1 0 -1.020675 6.776308 10.485659 38 1 0 0.630843 5.739805 11.979831 39 1 0 3.190905 4.948738 8.607882 40 1 0 1.514025 5.969858 7.105403 41 1 0 1.960965 8.672112 2.421671 42 1 0 0.462182 10.806224 -0.986532 43 1 0 -1.566010 11.471828 0.357068 44 1 0 -0.941685 11.087886 4.836112 45 1 0 -0.251796 10.115167 6.146514 46 1 0 -0.489982 6.497028 3.635539 47 1 0 -2.265065 6.519401 3.637534 48 1 0 -1.371446 7.427342 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446988 3.884318 5.610107 2.852394 0.000000 6 N 5.938583 5.186283 6.195718 3.086689 1.350502 7 N 7.633006 5.326330 5.677800 4.515619 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699507 13.141581 9.011315 10.179034 10 C 7.218849 5.844813 6.183276 4.074113 2.083198 11 C 6.596154 4.018794 5.280785 3.826964 1.345691 12 C 4.088703 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715541 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268573 17 C 1.714640 6.346360 9.526145 4.977155 5.927503 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242190 7.976689 9.179308 20 C 3.982869 7.642692 9.472002 4.748936 6.060293 21 C 4.699278 8.734450 10.829097 6.071586 7.054047 22 C 6.073834 9.959772 11.624508 6.958525 7.964818 23 C 6.764682 10.225740 11.204226 6.763324 8.012093 24 C 6.297187 9.316369 9.898738 5.606872 7.152261 25 C 4.981853 7.997029 8.962354 4.468998 6.128700 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931761 2.343705 3.610220 4.799928 4.715115 31 C 5.611391 1.354436 4.068842 3.688089 3.682702 32 H 8.006542 6.919790 6.823526 4.796576 3.125392 33 H 6.777112 3.412559 5.102253 4.320577 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851027 37 H 4.423466 8.746256 11.360604 6.574189 7.303846 38 H 6.770122 10.822114 12.673302 7.979558 8.812607 39 H 7.122451 9.755120 9.735622 5.795049 7.480381 40 H 4.926398 7.377023 7.952510 3.622035 5.632707 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374142 2.555514 4.510065 5.769501 5.444255 44 H 4.150817 2.316420 6.159255 3.361929 2.072212 45 H 3.497266 3.846015 6.772769 2.721229 2.044538 46 H 4.208525 4.651717 5.471329 2.630653 5.189883 47 H 3.463542 4.388917 6.572895 3.945770 5.962625 48 H 4.611341 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194375 11.289710 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975578 0.000000 11 C 2.203547 1.322380 5.676520 11.356707 2.087242 12 C 2.434906 3.603320 3.376460 10.049184 3.473855 13 C 3.298019 4.422616 2.970498 10.011732 4.295823 14 C 4.612069 5.903649 2.477588 10.051342 5.733579 15 C 5.743616 6.945637 3.172191 10.364944 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038452 8.044371 2.306736 7.760535 7.354152 18 C 5.252660 7.378512 1.378669 6.862472 6.560186 19 C 8.261058 10.413446 6.486665 1.163211 9.126779 20 C 5.643294 7.882908 2.462904 5.393125 6.869455 21 C 6.555226 8.806974 3.732661 4.832392 7.736133 22 C 7.280501 9.532296 4.877858 3.510302 8.354872 23 C 7.206970 9.422735 5.089866 2.592215 8.190839 24 C 6.385322 8.562215 4.252119 3.510843 7.372943 25 C 5.552216 7.754765 2.871216 4.833503 6.672249 26 C 4.023641 4.382609 4.427036 11.345402 4.659531 27 C 4.397730 4.502632 5.181923 11.509089 4.787842 28 C 5.483454 5.080324 6.531408 12.822022 5.635274 29 C 6.176064 5.530507 7.208081 13.915275 6.306244 30 C 5.916407 5.428753 6.690540 13.790251 6.208802 31 C 4.909163 4.873857 5.366007 12.571993 5.434685 32 H 2.101058 2.151169 6.370477 9.683255 1.081943 33 H 3.232411 2.149312 6.169837 12.299590 3.147114 34 H 3.262023 5.057116 1.907288 8.163255 4.409799 35 H 5.086765 6.131312 3.322083 10.947809 6.144511 36 H 6.908590 8.932525 3.350790 7.717421 8.207717 37 H 6.921998 9.124889 4.073554 5.635897 8.125379 38 H 8.110291 10.341130 5.835953 3.493201 9.152147 39 H 6.645759 8.713396 4.891959 3.494518 7.515274 40 H 5.142729 7.242251 2.525484 5.647382 6.241104 41 H 4.189135 4.576777 4.923734 10.699352 4.595935 42 H 7.123957 6.257384 8.281095 14.916245 7.131938 43 H 6.713336 6.094534 7.452685 14.704768 6.976033 44 H 3.262761 3.955170 4.085978 10.978895 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985255 2.990136 9.638230 6.683539 47 H 6.642760 7.932543 3.470416 10.546413 7.752802 48 H 6.086724 6.954825 4.179229 11.326939 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214535 4.789571 4.817726 3.915581 4.672537 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394231 8.972026 8.928024 8.919940 9.263373 20 C 7.400214 5.369015 5.282798 4.933538 5.478287 21 C 8.386843 6.411906 6.528337 6.146303 6.769058 22 C 9.268972 7.492019 7.594922 7.344602 7.885188 23 C 9.275343 7.683391 7.629001 7.543366 7.934269 24 C 8.393038 6.839672 6.597892 6.599035 6.872941 25 C 7.414555 5.641178 5.342679 5.237062 5.562510 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622775 3.664309 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601432 4.874306 5.925385 34 H 4.414066 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131687 5.747491 5.877019 4.951739 5.671660 37 H 8.625722 6.564962 6.820697 6.312896 7.046773 38 H 10.104082 8.352783 8.556479 8.275316 8.863563 39 H 8.645907 7.296826 6.939017 7.074728 7.214824 40 H 6.869137 5.155114 4.627036 4.613640 4.791255 41 H 4.047171 3.828714 2.726224 3.862668 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777426 7.956295 7.073802 8.928093 7.173413 33 H 5.731558 7.623404 7.225593 11.307016 8.092834 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802841 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379929 5.139739 5.008939 9.885367 6.130798 45 H 2.556609 3.927223 3.540232 8.132838 4.485809 46 H 2.766990 4.796156 4.187603 8.573796 5.083958 47 H 2.690425 4.482096 4.395357 9.435854 5.582046 48 H 3.436361 5.706849 5.403199 10.241528 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077379 9.031161 7.922440 6.712282 27 C 8.698170 9.605367 9.359122 8.136810 7.052802 28 C 10.081420 10.988588 10.717536 9.473040 8.413663 29 C 10.846768 11.853614 11.708623 10.518433 9.377622 30 C 10.332338 11.439339 11.457360 10.361724 9.131678 31 C 8.978984 10.109988 10.189819 9.146862 7.884981 32 H 7.949183 8.401131 8.133636 7.370176 6.859648 33 H 9.105762 10.072919 10.137732 9.239327 8.180746 34 H 5.103197 5.998819 5.846317 4.729861 3.535678 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932185 4.252796 5.275711 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247648 9.040215 8.662875 7.388796 6.406114 42 H 11.923834 12.919576 12.745510 11.534613 10.415797 43 H 11.065135 12.224334 12.325102 11.275017 10.012255 44 H 7.095302 8.254033 8.567335 7.791129 6.554760 45 H 5.426172 6.526808 6.825726 6.107307 4.917464 46 H 6.440709 7.428298 7.307539 6.150629 4.920057 47 H 6.779489 7.936279 8.091798 7.127109 5.814754 48 H 7.831961 8.934998 8.935017 7.822220 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616329 6.436194 7.197890 7.207488 33 H 3.174466 3.708081 4.121961 4.109841 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340738 9.143904 10.514527 11.166451 10.527532 38 H 10.055706 10.629361 12.014949 12.850711 12.390326 39 H 8.144588 8.173927 9.455441 10.593011 10.578303 40 H 5.893384 6.117246 7.455106 8.467746 8.313730 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637023 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040854 4.990949 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860977 8.761016 8.544533 5.215984 5.207847 37 H 9.150452 8.404570 9.278503 5.631549 6.818164 38 H 11.044740 9.156223 10.911011 7.022305 8.942666 39 H 9.441105 7.424107 9.518147 5.019121 8.084068 40 H 7.126772 6.495263 7.597674 2.752094 5.630491 41 H 3.369654 5.280618 4.270406 3.172604 4.523829 42 H 3.390749 7.979090 4.876923 6.933497 6.066673 43 H 2.136507 7.995585 4.120277 6.556898 4.579150 44 H 2.813147 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022950 46 H 4.246891 7.426851 6.270546 2.645875 3.063030 47 H 4.426081 8.601689 6.839896 3.874087 2.512168 48 H 3.062227 7.887437 5.749500 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312197 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306941 0.000000 40 H 4.764176 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804099 10.085934 7.324307 5.425797 42 H 11.096136 12.249500 13.922055 11.567577 9.485579 43 H 9.734726 11.177373 13.144234 11.543607 9.235708 44 H 6.030641 7.107273 9.061321 8.306244 6.113460 45 H 4.832601 5.528774 7.345096 6.678512 4.606645 46 H 5.807075 6.876320 8.453215 6.377329 4.041523 47 H 5.372204 6.965007 8.864986 7.545790 5.158452 48 H 6.702994 8.111936 9.924033 8.087227 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410517 47 H 4.896102 6.869987 5.981360 4.904995 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671906508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2286 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2075 700. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000733 0.000000277 2 9 0.000000313 0.000001098 0.000000683 3 9 -0.000000457 0.000000347 -0.000000121 4 8 -0.000000157 -0.000000056 -0.000000096 5 7 0.000000640 -0.000000063 0.000000324 6 7 0.000000869 -0.000000683 0.000000188 7 7 0.000000956 -0.000000526 0.000000445 8 7 -0.000000253 0.000000085 -0.000000112 9 7 -0.000000433 -0.000002043 -0.000001168 10 6 0.000000941 -0.000000747 0.000000215 11 6 0.000001030 -0.000000096 0.000000420 12 6 0.000000423 0.000000120 0.000000409 13 6 0.000000052 0.000000339 0.000000118 14 6 -0.000000194 0.000000681 0.000000211 15 6 -0.000000620 0.000000794 -0.000000034 16 6 -0.000000073 0.000000474 0.000000079 17 6 -0.000000028 0.000000274 0.000000126 18 6 -0.000000145 -0.000000077 -0.000000055 19 6 -0.000000270 -0.000001790 -0.000000886 20 6 -0.000000191 -0.000000490 -0.000000265 21 6 -0.000000046 -0.000000624 -0.000000330 22 6 -0.000000123 -0.000001024 -0.000000516 23 6 -0.000000356 -0.000001270 -0.000000767 24 6 -0.000000456 -0.000001143 -0.000000839 25 6 -0.000000394 -0.000000750 -0.000000563 26 6 -0.000000037 0.000000546 0.000000214 27 6 -0.000000229 0.000000360 0.000000011 28 6 -0.000000235 0.000000497 0.000000122 29 6 -0.000000132 0.000000918 0.000000312 30 6 0.000000081 0.000001104 0.000000496 31 6 0.000000158 0.000000887 0.000000525 32 1 0.000001011 -0.000001136 0.000000106 33 1 0.000000914 0.000000173 0.000000640 34 1 -0.000000174 -0.000000135 -0.000000153 35 1 -0.000000038 0.000000931 0.000000387 36 1 0.000000049 0.000000276 0.000000149 37 1 0.000000139 -0.000000439 -0.000000131 38 1 0.000000034 -0.000001167 -0.000000491 39 1 -0.000000615 -0.000001353 -0.000000952 40 1 -0.000000532 -0.000000614 -0.000000582 41 1 -0.000000335 0.000000058 -0.000000193 42 1 -0.000000156 0.000001043 0.000000361 43 1 0.000000193 0.000001393 0.000000729 44 1 0.000000650 0.000000472 0.000000556 45 1 0.000000534 0.000000049 0.000000363 46 1 -0.000000814 0.000000539 -0.000000244 47 1 -0.000000799 0.000001042 -0.000000010 48 1 -0.000000690 0.000000994 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000608 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 0.000000028 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= -1.82D-12 DEPred=-6.83D-12 R= 2.66D-01 Trust test= 2.66D-01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.64931206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-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 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-6.216629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125432 10.941170 5.939222 7 7 0 2.681423 12.650970 4.565654 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972366 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459925 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344484 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895658 5.810217 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110561 6.362951 10.063669 22 6 0 0.820042 5.787105 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265919 5.345705 9.012308 25 6 0 1.325499 5.920958 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884348 6.085025 33 1 0 0.802067 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070015 8.960850 37 1 0 -1.020647 6.776361 10.485665 38 1 0 0.630867 5.739850 11.979838 39 1 0 3.190877 4.948676 8.607874 40 1 0 1.514000 5.969805 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635542 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186280 6.195709 3.086687 1.350502 7 N 7.632996 5.326324 5.677806 4.515628 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179049 10 C 7.218843 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018789 5.280793 3.826973 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054031 22 C 6.073834 9.959764 11.624503 6.958518 7.964808 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316378 9.898749 5.606884 7.152291 25 C 4.981852 7.997037 8.962366 4.469012 6.128730 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823518 4.796579 3.125392 33 H 6.777098 3.412555 5.102270 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746238 11.360590 6.574173 7.303811 38 H 6.770123 10.822102 12.673292 7.979547 8.812585 39 H 7.122449 9.755135 9.735641 5.795069 7.480428 40 H 4.926394 7.377039 7.952530 3.622062 5.632758 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194394 11.289735 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975604 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991223 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261075 10.413469 6.486665 1.163211 9.126803 20 C 5.643302 7.882916 2.462904 5.393125 6.869465 21 C 6.555212 8.806959 3.732659 4.832392 7.736119 22 C 7.280493 9.532287 4.877856 3.510303 8.354865 23 C 7.206986 9.422754 5.089866 2.592215 8.190859 24 C 6.385360 8.562259 4.252120 3.510843 7.372989 25 C 5.552254 7.754806 2.871219 4.833503 6.672292 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787839 28 C 5.483446 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530507 7.208082 13.915278 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370487 9.683286 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262026 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207712 37 H 6.921964 9.124850 4.073549 5.635898 8.125342 38 H 8.110270 10.341106 5.835951 3.493201 9.152125 39 H 6.645815 8.713462 4.891962 3.494518 7.515342 40 H 5.142789 7.242315 2.525488 5.647382 6.241172 41 H 4.189127 4.576785 4.923737 10.699356 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094529 7.452685 14.704771 6.976026 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985263 2.990132 9.638222 6.683542 47 H 6.642760 7.932546 3.470414 10.546405 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394248 8.972032 8.928026 8.919939 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386826 6.411891 6.528328 6.146301 6.769059 22 C 9.268962 7.492008 7.594916 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597903 6.599037 6.872932 25 C 7.414589 5.641197 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925391 34 H 4.414075 2.665861 1.923668 2.470437 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625685 6.564931 6.820679 6.312890 7.046777 38 H 10.104059 8.352764 8.556468 8.275313 8.863565 39 H 8.645962 7.296857 6.939035 7.074731 7.214812 40 H 6.869192 5.155149 4.627059 4.613644 4.791241 41 H 4.047181 3.828714 2.726225 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616151 11.491723 7.770021 32 H 6.777430 7.956295 7.073809 8.928122 7.173426 33 H 5.731556 7.623394 7.225591 11.307031 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573788 5.083954 47 H 2.690426 4.482102 4.395358 9.435847 5.582044 48 H 3.436361 5.706852 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922450 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052814 28 C 10.081413 10.988582 10.717539 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332330 11.439333 11.457362 10.361733 9.131688 31 C 8.978976 10.109982 10.189821 9.146872 7.884991 32 H 7.949171 8.401126 8.133661 7.370228 6.859695 33 H 9.105744 10.072908 10.137743 9.239359 8.180776 34 H 5.103189 5.998813 5.846319 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247642 9.040210 8.662878 7.388808 6.406127 42 H 11.923826 12.919571 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095286 8.254022 8.567338 7.791146 6.554776 45 H 5.426155 6.526796 6.825729 6.107325 4.917484 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935011 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436187 7.197882 7.207480 33 H 3.174476 3.708096 4.121977 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514512 11.166436 10.527515 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144606 8.173947 9.455459 10.593029 10.578320 40 H 5.893405 6.117269 7.455126 8.467765 8.313747 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761013 8.544519 5.215982 5.207847 37 H 9.150435 8.404534 9.278465 5.631534 6.818158 38 H 11.044729 9.156202 10.910987 7.022296 8.942663 39 H 9.441121 7.424185 9.518197 5.019138 8.084073 40 H 7.126790 6.495335 7.597724 2.752122 5.630496 41 H 3.369654 5.280614 4.270422 3.172605 4.523829 42 H 3.390749 7.979081 4.876934 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302929 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324328 5.425821 42 H 11.096135 12.249485 13.922045 11.567595 9.485597 43 H 9.734722 11.177356 13.144222 11.543624 9.235724 44 H 6.030630 7.107241 9.061301 8.306271 6.113490 45 H 4.832592 5.528741 7.345076 6.678541 4.606680 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965020 8.864994 7.545770 5.158428 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669376124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000011 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2783 384. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000046 0.000000728 0.000000358 2 9 0.000000319 0.000001112 0.000000663 3 9 -0.000000445 0.000000331 -0.000000116 4 8 -0.000000144 -0.000000039 -0.000000121 5 7 0.000000838 -0.000000259 0.000000413 6 7 0.000000572 -0.000000461 0.000000115 7 7 0.000001194 -0.000000452 0.000000330 8 7 -0.000000165 0.000000029 -0.000000022 9 7 -0.000000430 -0.000002050 -0.000001166 10 6 0.000000953 -0.000000875 0.000000268 11 6 0.000000703 -0.000000201 0.000000554 12 6 0.000000592 0.000000273 0.000000350 13 6 0.000000014 0.000000321 0.000000202 14 6 -0.000000177 0.000000642 0.000000135 15 6 -0.000000668 0.000000836 -0.000000015 16 6 -0.000000134 0.000000408 0.000000190 17 6 -0.000000005 0.000000269 0.000000093 18 6 -0.000000095 -0.000000010 -0.000000203 19 6 -0.000000274 -0.000001762 -0.000000889 20 6 -0.000000199 -0.000000469 -0.000000375 21 6 -0.000000047 -0.000000651 -0.000000331 22 6 -0.000000178 -0.000001027 -0.000000486 23 6 -0.000000309 -0.000001296 -0.000000785 24 6 -0.000000450 -0.000001121 -0.000000834 25 6 -0.000000444 -0.000000696 -0.000000562 26 6 -0.000000013 0.000000514 0.000000229 27 6 -0.000000212 0.000000325 0.000000035 28 6 -0.000000284 0.000000559 0.000000038 29 6 -0.000000106 0.000000895 0.000000345 30 6 0.000000079 0.000001089 0.000000560 31 6 0.000000098 0.000000922 0.000000423 32 1 0.000001056 -0.000001134 0.000000108 33 1 0.000000928 0.000000218 0.000000608 34 1 -0.000000167 -0.000000140 -0.000000171 35 1 -0.000000038 0.000000949 0.000000395 36 1 -0.000000000 0.000000288 0.000000126 37 1 0.000000131 -0.000000485 -0.000000115 38 1 0.000000020 -0.000001192 -0.000000489 39 1 -0.000000598 -0.000001323 -0.000000948 40 1 -0.000000499 -0.000000602 -0.000000549 41 1 -0.000000334 0.000000039 -0.000000164 42 1 -0.000000156 0.000001041 0.000000371 43 1 0.000000206 0.000001389 0.000000730 44 1 0.000000643 0.000000453 0.000000617 45 1 0.000000536 0.000000053 0.000000305 46 1 -0.000000786 0.000000538 -0.000000228 47 1 -0.000000790 0.000001036 -0.000000014 48 1 -0.000000688 0.000000992 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 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= -9.09D-13 DEPred=-6.22D-12 R= 1.46D-01 Trust test= 1.46D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.26425801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-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 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000021 0.000004 NO Predicted change in Energy=-8.359154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979441 6.699204 2 9 0 -1.993399 10.817139 2.790044 3 9 0 2.391249 9.345356 -0.041548 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110924 11.214480 5.090747 6 7 0 2.125434 10.941163 5.939229 7 7 0 2.681446 12.650947 4.565650 8 7 0 -0.489315 7.380109 6.492300 9 7 0 3.766273 4.199845 11.972369 10 6 0 3.039741 11.827358 5.584468 11 6 0 1.459944 12.231502 4.281590 12 6 0 -0.109706 10.439035 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344489 4.379651 15 6 0 -1.369709 7.119359 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277653 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981168 4.681895 11.262229 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110577 6.362920 10.063664 22 6 0 0.820027 5.787078 10.912863 23 6 0 2.016341 5.273749 10.389949 24 6 0 2.265938 5.345748 9.012314 25 6 0 1.325515 5.920996 8.171961 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188307 9.284858 1.974575 28 6 0 1.302951 9.709534 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997233 11.884326 6.085032 33 1 0 0.802093 12.631978 3.522953 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210885 8.979399 4.143960 36 1 0 -2.733843 7.070003 8.960846 37 1 0 -1.020679 6.776299 10.485658 38 1 0 0.630839 5.739798 11.979830 39 1 0 3.190910 4.948748 8.607883 40 1 0 1.514029 5.969867 7.105404 41 1 0 1.960964 8.672111 2.421671 42 1 0 0.462181 10.806224 -0.986532 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941684 11.087887 4.836112 45 1 0 -0.251796 10.115168 6.146514 46 1 0 -0.489983 6.497029 3.635539 47 1 0 -2.265066 6.519402 3.637535 48 1 0 -1.371448 7.427343 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446989 3.884319 5.610107 2.852393 0.000000 6 N 5.938584 5.186284 6.195720 3.086689 1.350502 7 N 7.633008 5.326331 5.677800 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384919 9 N 9.349231 12.699507 13.141582 9.011315 10.179032 10 C 7.218850 5.844813 6.183278 4.074112 2.083198 11 C 6.596156 4.018795 5.280785 3.826963 1.345691 12 C 4.088705 3.015403 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597502 2.963547 5.059276 16 C 1.737234 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346360 9.526145 4.977155 5.927505 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242191 7.976690 9.179306 20 C 3.982868 7.642692 9.472002 4.748936 6.060292 21 C 4.699278 8.734451 10.829099 6.071588 7.054049 22 C 6.073834 9.959773 11.624509 6.958526 7.964819 23 C 6.764683 10.225740 11.204226 6.763324 8.012092 24 C 6.297187 9.316368 9.898736 5.606870 7.152256 25 C 4.981853 7.997027 8.962353 4.468996 6.128695 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715116 31 C 5.611391 1.354436 4.068842 3.688089 3.682703 32 H 8.006543 6.919791 6.823528 4.796576 3.125392 33 H 6.777115 3.412561 5.102251 4.320575 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249596 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257278 10.605984 6.040934 6.851028 37 H 4.423465 8.746259 11.360606 6.574192 7.303852 38 H 6.770121 10.822116 12.673304 7.979560 8.812610 39 H 7.122451 9.755118 9.735619 5.795046 7.480373 40 H 4.926398 7.377020 7.952507 3.622030 5.632699 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444256 44 H 4.150820 2.316420 6.159255 3.361929 2.072212 45 H 3.497268 3.846015 6.772769 2.721230 2.044538 46 H 4.208524 4.651717 5.471328 2.630654 5.189882 47 H 3.463541 4.388917 6.572894 3.945770 5.962625 48 H 4.611340 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445730 0.000000 9 N 9.194373 11.289706 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975574 0.000000 11 C 2.203547 1.322380 5.676519 11.356705 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298019 4.422616 2.970498 10.011732 4.295823 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743616 6.945636 3.172192 10.364945 6.792591 16 C 4.717727 6.437403 1.305059 8.894107 5.991221 17 C 6.038452 8.044372 2.306735 7.760535 7.354152 18 C 5.252660 7.378511 1.378669 6.862473 6.560185 19 C 8.261055 10.413443 6.486666 1.163211 9.126776 20 C 5.643292 7.882907 2.462904 5.393126 6.869453 21 C 6.555228 8.806977 3.732661 4.832392 7.736135 22 C 7.280502 9.532297 4.877859 3.510303 8.354873 23 C 7.206968 9.422732 5.089866 2.592215 8.190836 24 C 6.385316 8.562208 4.252118 3.510844 7.372935 25 C 5.552210 7.754758 2.871216 4.833503 6.672241 26 C 4.023642 4.382609 4.427036 11.345403 4.659532 27 C 4.397731 4.502632 5.181923 11.509090 4.787843 28 C 5.483456 5.080324 6.531408 12.822022 5.635275 29 C 6.176066 5.530508 7.208081 13.915275 6.306246 30 C 5.916409 5.428755 6.690540 13.790251 6.208803 31 C 4.909164 4.873858 5.366007 12.571994 5.434686 32 H 2.101058 2.151169 6.370475 9.683250 1.081943 33 H 3.232411 2.149312 6.169837 12.299587 3.147114 34 H 3.262022 5.057114 1.907288 8.163256 4.409797 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908590 8.932527 3.350790 7.717421 8.207718 37 H 6.922003 9.124895 4.073554 5.635897 8.125384 38 H 8.110294 10.341134 5.835954 3.493201 9.152150 39 H 6.645749 8.713385 4.891959 3.494518 7.515262 40 H 5.142719 7.242240 2.525483 5.647382 6.241093 41 H 4.189136 4.576776 4.923734 10.699352 4.595936 42 H 7.123959 6.257385 8.281095 14.916245 7.131940 43 H 6.713337 6.094536 7.452685 14.704768 6.976034 44 H 3.262761 3.955170 4.085978 10.978895 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985254 2.990136 9.638231 6.683538 47 H 6.642760 7.932542 3.470417 10.546414 7.752801 48 H 6.086724 6.954825 4.179230 11.326940 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214536 4.789573 4.817727 3.915581 4.672537 18 C 6.681033 4.387800 4.270130 3.670766 4.346688 19 C 10.394229 8.972026 8.928024 8.919940 9.263375 20 C 7.400213 5.369015 5.282798 4.933538 5.478287 21 C 8.386846 6.411909 6.528339 6.146304 6.769058 22 C 9.268974 7.492021 7.594924 7.344602 7.885189 23 C 9.275341 7.683391 7.629001 7.543366 7.934270 24 C 8.393032 6.839669 6.597891 6.599035 6.872943 25 C 7.414550 5.641175 5.342677 5.237062 5.562511 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601431 4.874306 5.925385 34 H 4.414064 2.665860 1.923667 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131689 5.747493 5.877020 4.951738 5.671659 37 H 8.625728 6.564967 6.820700 6.312897 7.046772 38 H 10.104086 8.352786 8.556481 8.275317 8.863563 39 H 8.645899 7.296822 6.939014 7.074728 7.214826 40 H 6.869128 5.155108 4.627032 4.613640 4.791257 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013520 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406291 3.774379 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452422 2.425325 25 C 4.161929 3.764119 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777426 7.956295 7.073801 8.928088 7.173411 33 H 5.731558 7.623406 7.225593 11.307014 8.092833 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940737 37 H 4.829015 2.741436 2.729872 4.583053 2.163398 38 H 6.866414 5.069153 4.648098 2.675473 3.408062 39 H 6.187460 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379930 5.139741 5.008940 9.885367 6.130798 45 H 2.556609 3.927225 3.540232 8.132838 4.485809 46 H 2.766990 4.796156 4.187604 8.573798 5.083959 47 H 2.690425 4.482095 4.395357 9.435855 5.582047 48 H 3.436361 5.706849 5.403199 10.241529 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036426 9.077381 9.031161 7.922438 6.712280 27 C 8.698172 9.605368 9.359122 8.136808 7.052800 28 C 10.081421 10.988589 10.717536 9.473039 8.413661 29 C 10.846769 11.853616 11.708623 10.518431 9.377620 30 C 10.332339 11.439341 11.457360 10.361722 9.131677 31 C 8.978986 10.109990 10.189819 9.146861 7.884980 32 H 7.949185 8.401132 8.133632 7.370167 6.859640 33 H 9.105765 10.072921 10.137730 9.239322 8.180741 34 H 5.103198 5.998820 5.846317 4.729860 3.535676 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932184 4.252795 5.275711 5.289000 4.291964 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247649 9.040216 8.662875 7.388794 6.406112 42 H 11.923835 12.919578 12.745510 11.534611 10.415796 43 H 11.065136 12.224335 12.325102 11.275015 10.012253 44 H 7.095305 8.254036 8.567335 7.791127 6.554758 45 H 5.426175 6.526810 6.825726 6.107304 4.917462 46 H 6.440709 7.428298 7.307540 6.150631 4.920059 47 H 6.779488 7.936278 8.091799 7.127111 5.814756 48 H 7.831961 8.934998 8.935018 7.822221 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436196 7.197892 7.207489 33 H 3.174465 3.708079 4.121960 4.109840 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340740 9.143907 10.514529 11.166454 10.527534 38 H 10.055708 10.629363 12.014951 12.850713 12.390328 39 H 8.144586 8.173925 9.455438 10.593008 10.578301 40 H 5.893381 6.117243 7.455103 8.467743 8.313727 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731939 5.436453 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040852 4.990948 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860977 8.761016 8.544535 5.215984 5.207847 37 H 9.150454 8.404575 9.278509 5.631551 6.818165 38 H 11.044742 9.156226 10.911015 7.022307 8.942666 39 H 9.441103 7.424095 9.518140 5.019118 8.084068 40 H 7.126769 6.495251 7.597666 2.752090 5.630490 41 H 3.369654 5.280619 4.270403 3.172604 4.523829 42 H 3.390749 7.979093 4.876922 6.933497 6.066673 43 H 2.136507 7.995587 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673829 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246891 7.426850 6.270545 2.645876 3.063030 47 H 4.426081 8.601689 6.839896 3.874087 2.512168 48 H 3.062226 7.887437 5.749499 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312195 0.000000 38 H 4.712197 2.456502 0.000000 39 H 6.302937 4.960188 4.306942 0.000000 40 H 4.764178 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804101 10.085937 7.324304 5.425793 42 H 11.096136 12.249503 13.922057 11.567575 9.485576 43 H 9.734726 11.177375 13.144236 11.543605 9.235706 44 H 6.030643 7.107278 9.061325 8.306240 6.113456 45 H 4.832603 5.528779 7.345100 6.678507 4.606639 46 H 5.807074 6.876320 8.453215 6.377332 4.041526 47 H 5.372202 6.965005 8.864985 7.545793 5.158456 48 H 6.702994 8.111935 9.924033 8.087229 5.702674 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494510 6.390564 6.054323 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128207 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671947602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2865 2405. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000023 0.000000726 0.000000272 2 9 0.000000309 0.000001099 0.000000685 3 9 -0.000000459 0.000000349 -0.000000120 4 8 -0.000000155 -0.000000058 -0.000000098 5 7 0.000000604 -0.000000058 0.000000311 6 7 0.000000904 -0.000000708 0.000000216 7 7 0.000000926 -0.000000555 0.000000467 8 7 -0.000000264 0.000000099 -0.000000146 9 7 -0.000000423 -0.000002048 -0.000001159 10 6 0.000000944 -0.000000705 0.000000184 11 6 0.000001092 -0.000000058 0.000000409 12 6 0.000000399 0.000000097 0.000000412 13 6 0.000000047 0.000000331 0.000000110 14 6 -0.000000198 0.000000686 0.000000220 15 6 -0.000000616 0.000000791 -0.000000032 16 6 -0.000000074 0.000000485 0.000000044 17 6 -0.000000049 0.000000276 0.000000138 18 6 -0.000000161 -0.000000080 -0.000000026 19 6 -0.000000348 -0.000001744 -0.000000956 20 6 -0.000000182 -0.000000498 -0.000000247 21 6 -0.000000025 -0.000000634 -0.000000318 22 6 -0.000000063 -0.000001050 -0.000000533 23 6 -0.000000362 -0.000001266 -0.000000770 24 6 -0.000000455 -0.000001154 -0.000000771 25 6 -0.000000379 -0.000000762 -0.000000543 26 6 -0.000000036 0.000000550 0.000000218 27 6 -0.000000228 0.000000362 0.000000008 28 6 -0.000000230 0.000000492 0.000000126 29 6 -0.000000132 0.000000919 0.000000311 30 6 0.000000081 0.000001106 0.000000491 31 6 0.000000160 0.000000886 0.000000530 32 1 0.000000997 -0.000001139 0.000000102 33 1 0.000000912 0.000000165 0.000000646 34 1 -0.000000169 -0.000000137 -0.000000150 35 1 -0.000000037 0.000000928 0.000000390 36 1 0.000000053 0.000000275 0.000000149 37 1 0.000000135 -0.000000432 -0.000000128 38 1 0.000000038 -0.000001164 -0.000000504 39 1 -0.000000627 -0.000001351 -0.000000948 40 1 -0.000000532 -0.000000616 -0.000000596 41 1 -0.000000334 0.000000058 -0.000000194 42 1 -0.000000155 0.000001043 0.000000361 43 1 0.000000192 0.000001393 0.000000729 44 1 0.000000650 0.000000477 0.000000550 45 1 0.000000532 0.000000047 0.000000374 46 1 -0.000000816 0.000000538 -0.000000246 47 1 -0.000000798 0.000001043 -0.000000009 48 1 -0.000000690 0.000000995 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000033 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= 2.00D-11 DEPred=-8.36D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.32901860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-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 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -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=-8.780276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125432 10.941170 5.939222 7 7 0 2.681423 12.650971 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972366 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459925 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895658 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884349 6.085025 33 1 0 0.802066 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070015 8.960850 37 1 0 -1.020647 6.776363 10.485665 38 1 0 0.630867 5.739852 11.979838 39 1 0 3.190876 4.948674 8.607874 40 1 0 1.513999 5.969803 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186280 6.195709 3.086687 1.350502 7 N 7.632996 5.326324 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179049 10 C 7.218843 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018789 5.280794 3.826973 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316378 9.898750 5.606884 7.152292 25 C 4.981851 7.997038 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823518 4.796580 3.125392 33 H 6.777098 3.412554 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746238 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812585 39 H 7.122449 9.755136 9.735642 5.795069 7.480429 40 H 4.926394 7.377040 7.952531 3.622063 5.632760 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194395 11.289736 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975605 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991223 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261076 10.413469 6.486665 1.163211 9.126804 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555212 8.806958 3.732658 4.832392 7.736119 22 C 7.280492 9.532287 4.877856 3.510303 8.354864 23 C 7.206986 9.422754 5.089866 2.592215 8.190860 24 C 6.385361 8.562260 4.252120 3.510843 7.372990 25 C 5.552255 7.754807 2.871219 4.833503 6.672293 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151168 6.370487 9.683287 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207713 37 H 6.921963 9.124848 4.073549 5.635898 8.125341 38 H 8.110270 10.341105 5.835951 3.493201 9.152124 39 H 6.645817 8.713464 4.891962 3.494518 7.515344 40 H 5.142791 7.242317 2.525489 5.647383 6.241173 41 H 4.189127 4.576786 4.923737 10.699357 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094529 7.452685 14.704771 6.976026 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985264 2.990132 9.638222 6.683543 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394249 8.972032 8.928027 8.919940 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393074 6.839691 6.597903 6.599037 6.872932 25 C 7.414590 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104058 8.352763 8.556468 8.275313 8.863565 39 H 8.645963 7.296857 6.939036 7.074732 7.214812 40 H 6.869194 5.155150 4.627059 4.613644 4.791240 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616151 11.491724 7.770021 32 H 6.777430 7.956295 7.073809 8.928122 7.173426 33 H 5.731556 7.623393 7.225591 11.307031 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712293 27 C 8.698163 9.605361 9.359125 8.136821 7.052814 28 C 10.081413 10.988582 10.717539 9.473052 8.413674 29 C 10.846760 11.853608 11.708625 10.518444 9.377632 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949171 8.401126 8.133661 7.370230 6.859697 33 H 9.105744 10.072907 10.137743 9.239360 8.180777 34 H 5.103189 5.998813 5.846319 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406127 42 H 11.923826 12.919571 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567338 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197882 7.207480 33 H 3.174476 3.708096 4.121977 4.109853 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514511 11.166435 10.527514 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144607 8.173947 9.455460 10.593029 10.578321 40 H 5.893406 6.117269 7.455127 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232138 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544519 5.215982 5.207847 37 H 9.150434 8.404533 9.278463 5.631534 6.818158 38 H 11.044728 9.156201 10.910986 7.022295 8.942663 39 H 9.441122 7.424187 9.518199 5.019139 8.084073 40 H 7.126790 6.495337 7.597725 2.752123 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523830 42 H 3.390749 7.979081 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085925 7.324328 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030630 7.107240 9.061300 8.306272 6.113491 45 H 4.832592 5.528739 7.345075 6.678542 4.606681 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545770 5.158427 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669192636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2865 2405. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2583. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000006 0.000000720 0.000000358 2 9 0.000000324 0.000001111 0.000000662 3 9 -0.000000445 0.000000329 -0.000000117 4 8 -0.000000141 -0.000000039 -0.000000124 5 7 0.000000812 -0.000000235 0.000000362 6 7 0.000000621 -0.000000479 0.000000192 7 7 0.000001136 -0.000000497 0.000000326 8 7 -0.000000119 0.000000030 -0.000000057 9 7 -0.000000359 -0.000002096 -0.000001101 10 6 0.000000954 -0.000000858 0.000000244 11 6 0.000000746 -0.000000144 0.000000541 12 6 0.000000570 0.000000248 0.000000338 13 6 0.000000015 0.000000310 0.000000208 14 6 -0.000000170 0.000000633 0.000000150 15 6 -0.000000673 0.000000840 -0.000000014 16 6 -0.000000211 0.000000430 0.000000178 17 6 -0.000000027 0.000000283 0.000000066 18 6 -0.000000121 -0.000000021 -0.000000149 19 6 -0.000000604 -0.000001556 -0.000001188 20 6 -0.000000194 -0.000000461 -0.000000401 21 6 -0.000000032 -0.000000673 -0.000000246 22 6 0.000000007 -0.000001111 -0.000000547 23 6 -0.000000190 -0.000001368 -0.000000681 24 6 -0.000000468 -0.000001140 -0.000000617 25 6 -0.000000369 -0.000000730 -0.000000558 26 6 -0.000000004 0.000000514 0.000000222 27 6 -0.000000211 0.000000323 0.000000035 28 6 -0.000000287 0.000000561 0.000000038 29 6 -0.000000099 0.000000892 0.000000342 30 6 0.000000076 0.000001090 0.000000564 31 6 0.000000087 0.000000927 0.000000425 32 1 0.000001053 -0.000001141 0.000000112 33 1 0.000000933 0.000000208 0.000000622 34 1 -0.000000168 -0.000000136 -0.000000172 35 1 -0.000000031 0.000000949 0.000000396 36 1 -0.000000005 0.000000285 0.000000132 37 1 0.000000109 -0.000000480 -0.000000121 38 1 -0.000000004 -0.000001180 -0.000000532 39 1 -0.000000637 -0.000001296 -0.000000963 40 1 -0.000000504 -0.000000593 -0.000000570 41 1 -0.000000338 0.000000041 -0.000000163 42 1 -0.000000156 0.000001042 0.000000370 43 1 0.000000205 0.000001389 0.000000729 44 1 0.000000643 0.000000457 0.000000622 45 1 0.000000541 0.000000055 0.000000310 46 1 -0.000000784 0.000000539 -0.000000228 47 1 -0.000000787 0.000001036 -0.000000015 48 1 -0.000000688 0.000000991 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000041 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= 6.37D-12 DEPred=-8.78D-12 R=-7.25D-01 Trust test=-7.25D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.35793740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.263498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979441 6.699204 2 9 0 -1.993399 10.817141 2.790045 3 9 0 2.391247 9.345354 -0.041549 4 8 0 1.083782 8.428267 4.480474 5 7 0 1.110926 11.214480 5.090746 6 7 0 2.125436 10.941163 5.939229 7 7 0 2.681448 12.650945 4.565647 8 7 0 -0.489315 7.380110 6.492301 9 7 0 3.766273 4.199846 11.972369 10 6 0 3.039743 11.827357 5.584466 11 6 0 1.459947 12.231501 4.281588 12 6 0 -0.109705 10.439036 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352522 8.344490 4.379652 15 6 0 -1.369711 7.119360 3.455902 16 6 0 -1.475292 7.895662 5.810219 17 6 0 -2.183648 7.277652 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981168 4.681896 11.262229 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110581 6.362912 10.063664 22 6 0 0.820023 5.787071 10.912863 23 6 0 2.016341 5.273749 10.389950 24 6 0 2.265941 5.345756 9.012316 25 6 0 1.325519 5.921003 8.171963 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188306 9.284856 1.974574 28 6 0 1.302950 9.709533 0.659560 29 6 0 0.339072 10.493221 0.044142 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997235 11.884325 6.085030 33 1 0 0.802095 12.631976 3.522951 34 1 0 0.898577 7.980671 5.330049 35 1 0 -2.210885 8.979400 4.143961 36 1 0 -2.733845 7.070002 8.960846 37 1 0 -1.020686 6.776285 10.485657 38 1 0 0.630833 5.739784 11.979829 39 1 0 3.190916 4.948762 8.607886 40 1 0 1.514036 5.969881 7.105406 41 1 0 1.960963 8.672110 2.421670 42 1 0 0.462180 10.806222 -0.986532 43 1 0 -1.566011 11.471829 0.357069 44 1 0 -0.941682 11.087888 4.836112 45 1 0 -0.251794 10.115169 6.146514 46 1 0 -0.489985 6.497030 3.635539 47 1 0 -2.265068 6.519403 3.637536 48 1 0 -1.371450 7.427344 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927374 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446991 3.884319 5.610107 2.852393 0.000000 6 N 5.938586 5.186283 6.195721 3.086689 1.350502 7 N 7.633010 5.326330 5.677799 4.515617 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384919 9 N 9.349231 12.699507 13.141582 9.011315 10.179032 10 C 7.218852 5.844813 6.183278 4.074112 2.083198 11 C 6.596158 4.018794 5.280784 3.826962 1.345691 12 C 4.088706 3.015402 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715539 3.808665 5.597501 2.963547 5.059276 16 C 1.737233 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346361 9.526145 4.977156 5.927507 18 C 2.543228 6.358950 8.775520 4.072239 5.347598 19 C 8.188873 11.582981 12.242191 7.976690 9.179306 20 C 3.982869 7.642692 9.472002 4.748936 6.060293 21 C 4.699278 8.734454 10.829101 6.071591 7.054056 22 C 6.073834 9.959775 11.624511 6.958528 7.964825 23 C 6.764683 10.225740 11.204226 6.763325 8.012092 24 C 6.297187 9.316366 9.898735 5.606868 7.152251 25 C 4.981854 7.997025 8.962350 4.468993 6.128690 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931762 2.343705 3.610220 4.799928 4.715115 31 C 5.611392 1.354436 4.068842 3.688089 3.682703 32 H 8.006545 6.919791 6.823528 4.796576 3.125392 33 H 6.777117 3.412560 5.102249 4.320574 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249596 35 H 2.845804 2.292963 6.231536 3.357353 4.114172 36 H 2.448624 7.257278 10.605984 6.040935 6.851031 37 H 4.423465 8.746264 11.360611 6.574197 7.303863 38 H 6.770121 10.822119 12.673307 7.979564 8.812619 39 H 7.122451 9.755115 9.735615 5.795041 7.480364 40 H 4.926399 7.377016 7.952502 3.622024 5.632688 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374143 2.555514 4.510065 5.769501 5.444256 44 H 4.150821 2.316420 6.159255 3.361929 2.072212 45 H 3.497270 3.846015 6.772769 2.721229 2.044538 46 H 4.208523 4.651717 5.471328 2.630654 5.189882 47 H 3.463539 4.388917 6.572894 3.945770 5.962625 48 H 4.611338 3.467547 4.882060 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445730 0.000000 9 N 9.194372 11.289706 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975574 0.000000 11 C 2.203547 1.322380 5.676519 11.356704 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298020 4.422615 2.970498 10.011732 4.295823 14 C 4.612069 5.903648 2.477588 10.051343 5.733579 15 C 5.743617 6.945636 3.172192 10.364945 6.792591 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038455 8.044375 2.306735 7.760535 7.354154 18 C 5.252661 7.378513 1.378669 6.862472 6.560187 19 C 8.261055 10.413443 6.486665 1.163211 9.126776 20 C 5.643294 7.882908 2.462904 5.393126 6.869454 21 C 6.555236 8.806985 3.732662 4.832391 7.736143 22 C 7.280508 9.532304 4.877859 3.510302 8.354880 23 C 7.206968 9.422732 5.089866 2.592215 8.190836 24 C 6.385310 8.562202 4.252118 3.510843 7.372929 25 C 5.552204 7.754752 2.871215 4.833503 6.672235 26 C 4.023642 4.382609 4.427036 11.345402 4.659532 27 C 4.397732 4.502631 5.181923 11.509089 4.787843 28 C 5.483457 5.080323 6.531408 12.822022 5.635275 29 C 6.176066 5.530507 7.208081 13.915275 6.306245 30 C 5.916409 5.428754 6.690540 13.790251 6.208803 31 C 4.909164 4.873857 5.366007 12.571993 5.434686 32 H 2.101058 2.151169 6.370475 9.683250 1.081943 33 H 3.232411 2.149312 6.169836 12.299587 3.147114 34 H 3.262023 5.057114 1.907288 8.163255 4.409797 35 H 5.086765 6.131312 3.322083 10.947809 6.144510 36 H 6.908593 8.932530 3.350790 7.717422 8.207721 37 H 6.922016 9.124908 4.073556 5.635896 8.125398 38 H 8.110304 10.341144 5.835955 3.493201 9.152162 39 H 6.645739 8.713373 4.891958 3.494518 7.515250 40 H 5.142706 7.242227 2.525482 5.647382 6.241079 41 H 4.189137 4.576775 4.923734 10.699352 4.595936 42 H 7.123959 6.257384 8.281095 14.916245 7.131940 43 H 6.713337 6.094535 7.452685 14.704767 6.976034 44 H 3.262761 3.955171 4.085978 10.978894 4.118082 45 H 2.525165 4.187268 2.767044 9.223692 3.752560 46 H 5.647808 6.985254 2.990137 9.638232 6.683538 47 H 6.642760 7.932542 3.470417 10.546414 7.752801 48 H 6.086725 6.954824 4.179230 11.326941 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214539 4.789574 4.817727 3.915581 4.672536 18 C 6.681034 4.387801 4.270131 3.670767 4.346688 19 C 10.394229 8.972025 8.928023 8.919940 9.263375 20 C 7.400214 5.369016 5.282798 4.933538 5.478287 21 C 8.386852 6.411914 6.528341 6.146305 6.769057 22 C 9.268980 7.492025 7.594926 7.344603 7.885188 23 C 9.275342 7.683391 7.629001 7.543366 7.934270 24 C 8.393027 6.839665 6.597888 6.599034 6.872945 25 C 7.414544 5.641170 5.342674 5.237061 5.562513 26 C 3.319218 2.518462 1.525002 2.538021 2.997934 27 C 3.752174 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715286 5.090103 4.354547 5.125932 5.093425 30 C 4.372146 4.400193 3.851721 4.424444 4.634136 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601430 4.874305 5.925384 34 H 4.414064 2.665860 1.923667 2.470438 3.065846 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131691 5.747495 5.877020 4.951738 5.671658 37 H 8.625740 6.564975 6.820705 6.312898 7.046770 38 H 10.104095 8.352792 8.556485 8.275318 8.863562 39 H 8.645889 7.296815 6.939010 7.074727 7.214828 40 H 6.869117 5.155099 4.627027 4.613638 4.791260 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056732 43 H 5.013519 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028530 2.502845 3.717699 1.403232 22 C 5.979264 4.406290 3.774379 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763032 27 C 4.872041 7.236140 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224445 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616153 11.491721 7.770022 32 H 6.777426 7.956298 7.073803 8.928089 7.173413 33 H 5.731559 7.623408 7.225594 11.307014 8.092834 34 H 2.423436 4.173220 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802841 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583052 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883550 4.634032 2.675957 3.408616 40 H 3.784471 4.035280 2.687834 4.592445 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379931 5.139742 5.008941 9.885366 6.130799 45 H 2.556609 3.927227 3.540234 8.132837 4.485810 46 H 2.766990 4.796155 4.187603 8.573798 5.083959 47 H 2.690425 4.482093 4.395357 9.435855 5.582046 48 H 3.436361 5.706848 5.403199 10.241530 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077383 9.031161 7.922436 6.712278 27 C 8.698174 9.605370 9.359122 8.136806 7.052798 28 C 10.081424 10.988591 10.717536 9.473037 8.413659 29 C 10.846772 11.853618 11.708623 10.518429 9.377618 30 C 10.332342 11.439343 11.457360 10.361720 9.131675 31 C 8.978988 10.109992 10.189820 9.146859 7.884977 32 H 7.949194 8.401140 8.133633 7.370161 6.859633 33 H 9.105771 10.072927 10.137730 9.239317 8.180736 34 H 5.103201 5.998822 5.846317 4.729858 3.535674 35 H 6.804423 8.074367 8.403194 7.546272 6.171284 36 H 2.932183 4.252794 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147014 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247652 9.040218 8.662875 7.388792 6.406110 42 H 11.923838 12.919580 12.745510 11.534609 10.415794 43 H 11.065139 12.224337 12.325102 11.275013 10.012251 44 H 7.095310 8.254039 8.567335 7.791123 6.554754 45 H 5.426181 6.526814 6.825726 6.107300 4.917457 46 H 6.440708 7.428298 7.307541 6.150633 4.920061 47 H 6.779486 7.936276 8.091799 7.127114 5.814759 48 H 7.831960 8.934998 8.935018 7.822223 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436196 7.197892 7.207489 33 H 3.174464 3.708077 4.121958 4.109838 3.623773 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002118 5.059886 4.106800 36 H 7.302186 8.312451 9.600738 10.033387 9.220700 37 H 8.340745 9.143911 10.514533 11.166458 10.527539 38 H 10.055712 10.629367 12.014955 12.850716 12.390331 39 H 8.144582 8.173921 9.455434 10.593005 10.578297 40 H 5.893376 6.117238 7.455098 8.467739 8.313723 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653415 4.731938 5.436452 5.219779 47 H 4.007327 4.726411 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117143 4.163190 0.000000 34 H 4.434957 5.040852 4.990947 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860978 8.761019 8.544538 5.215985 5.207847 37 H 9.150459 8.404590 9.278520 5.631556 6.818167 38 H 11.044746 9.156239 10.911024 7.022310 8.942667 39 H 9.441099 7.424081 9.518131 5.019114 8.084066 40 H 7.126765 6.495237 7.597655 2.752083 5.630489 41 H 3.369654 5.280619 4.270402 3.172604 4.523829 42 H 3.390749 7.979093 4.876921 6.933497 6.066673 43 H 2.136507 7.995586 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673829 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246890 7.426850 6.270544 2.645876 3.063030 47 H 4.426081 8.601689 6.839895 3.874087 2.512168 48 H 3.062226 7.887437 5.749497 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712196 2.456501 0.000000 39 H 6.302938 4.960188 4.306941 0.000000 40 H 4.764180 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804105 10.085940 7.324300 5.425788 42 H 11.096137 12.249507 13.922061 11.567571 9.485572 43 H 9.734726 11.177380 13.144239 11.543602 9.235702 44 H 6.030645 7.107286 9.061330 8.306233 6.113448 45 H 4.832606 5.528789 7.345106 6.678500 4.606630 46 H 5.807073 6.876318 8.453214 6.377335 4.041530 47 H 5.372201 6.965001 8.864982 7.545797 5.158461 48 H 6.702993 8.111935 9.924032 8.087230 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494510 6.390564 6.054323 4.766695 4.410517 47 H 4.896101 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128206 4.538722 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671967708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2286 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000010 0.000000728 0.000000270 2 9 0.000000305 0.000001099 0.000000687 3 9 -0.000000461 0.000000352 -0.000000119 4 8 -0.000000149 -0.000000058 -0.000000101 5 7 0.000000573 -0.000000078 0.000000331 6 7 0.000000899 -0.000000705 0.000000176 7 7 0.000000963 -0.000000540 0.000000492 8 7 -0.000000281 0.000000107 -0.000000159 9 7 -0.000000449 -0.000002031 -0.000001182 10 6 0.000000940 -0.000000691 0.000000176 11 6 0.000001110 -0.000000086 0.000000424 12 6 0.000000401 0.000000097 0.000000422 13 6 0.000000041 0.000000353 0.000000104 14 6 -0.000000200 0.000000696 0.000000225 15 6 -0.000000609 0.000000783 -0.000000032 16 6 -0.000000036 0.000000461 0.000000069 17 6 -0.000000051 0.000000272 0.000000143 18 6 -0.000000167 -0.000000073 -0.000000044 19 6 -0.000000218 -0.000001827 -0.000000838 20 6 -0.000000185 -0.000000500 -0.000000236 21 6 -0.000000054 -0.000000617 -0.000000323 22 6 -0.000000138 -0.000001013 -0.000000515 23 6 -0.000000378 -0.000001257 -0.000000777 24 6 -0.000000455 -0.000001145 -0.000000867 25 6 -0.000000383 -0.000000759 -0.000000574 26 6 -0.000000049 0.000000551 0.000000228 27 6 -0.000000223 0.000000363 0.000000003 28 6 -0.000000229 0.000000491 0.000000126 29 6 -0.000000142 0.000000923 0.000000315 30 6 0.000000090 0.000001103 0.000000480 31 6 0.000000168 0.000000887 0.000000529 32 1 0.000000996 -0.000001136 0.000000101 33 1 0.000000896 0.000000172 0.000000629 34 1 -0.000000169 -0.000000144 -0.000000139 35 1 -0.000000041 0.000000926 0.000000386 36 1 0.000000062 0.000000277 0.000000149 37 1 0.000000144 -0.000000430 -0.000000135 38 1 0.000000039 -0.000001163 -0.000000485 39 1 -0.000000613 -0.000001361 -0.000000952 40 1 -0.000000540 -0.000000616 -0.000000587 41 1 -0.000000330 0.000000057 -0.000000195 42 1 -0.000000155 0.000001042 0.000000363 43 1 0.000000192 0.000001391 0.000000731 44 1 0.000000651 0.000000478 0.000000542 45 1 0.000000533 0.000000044 0.000000370 46 1 -0.000000820 0.000000539 -0.000000247 47 1 -0.000000800 0.000001043 -0.000000008 48 1 -0.000000690 0.000000997 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000039 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= -5.00D-11 DEPred=-1.26D-11 R= 3.96D+00 Trust test= 3.96D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.32448491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.266612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125433 10.941169 5.939222 7 7 0 2.681423 12.650971 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972366 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459925 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884349 6.085025 33 1 0 0.802066 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070014 8.960850 37 1 0 -1.020647 6.776363 10.485665 38 1 0 0.630867 5.739852 11.979838 39 1 0 3.190876 4.948674 8.607874 40 1 0 1.513999 5.969803 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941690 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186280 6.195709 3.086686 1.350502 7 N 7.632997 5.326324 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179049 10 C 7.218844 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018789 5.280794 3.826974 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927498 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316378 9.898750 5.606884 7.152292 25 C 4.981851 7.997038 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823518 4.796580 3.125392 33 H 6.777098 3.412555 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746238 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735642 5.795069 7.480429 40 H 4.926394 7.377039 7.952531 3.622063 5.632759 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150805 2.316419 6.159255 3.361929 2.072212 45 H 3.497258 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194394 11.289735 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975604 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261075 10.413469 6.486665 1.163211 9.126804 20 C 5.643302 7.882916 2.462904 5.393125 6.869465 21 C 6.555212 8.806958 3.732658 4.832392 7.736118 22 C 7.280492 9.532286 4.877856 3.510303 8.354864 23 C 7.206986 9.422754 5.089866 2.592215 8.190859 24 C 6.385361 8.562260 4.252121 3.510843 7.372990 25 C 5.552255 7.754807 2.871219 4.833503 6.672293 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370487 9.683286 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908588 8.932517 3.350790 7.717418 8.207713 37 H 6.921963 9.124848 4.073549 5.635898 8.125341 38 H 8.110270 10.341105 5.835951 3.493201 9.152124 39 H 6.645816 8.713464 4.891962 3.494518 7.515344 40 H 5.142790 7.242317 2.525489 5.647382 6.241173 41 H 4.189127 4.576786 4.923737 10.699356 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094530 7.452685 14.704771 6.976026 44 H 3.262763 3.955167 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985264 2.990132 9.638222 6.683543 47 H 6.642760 7.932547 3.470414 10.546406 7.752804 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394248 8.972032 8.928026 8.919940 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393074 6.839691 6.597903 6.599037 6.872933 25 C 7.414590 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131677 5.747483 5.877017 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645963 7.296857 6.939036 7.074732 7.214812 40 H 6.869194 5.155150 4.627059 4.613644 4.791241 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616151 11.491723 7.770021 32 H 6.777430 7.956295 7.073809 8.928122 7.173426 33 H 5.731556 7.623394 7.225591 11.307031 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139729 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241522 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712293 27 C 8.698163 9.605361 9.359125 8.136821 7.052814 28 C 10.081413 10.988582 10.717539 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518444 9.377632 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949170 8.401125 8.133661 7.370229 6.859696 33 H 9.105744 10.072907 10.137743 9.239359 8.180777 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406127 42 H 11.923826 12.919570 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567338 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440711 7.428297 7.307532 6.150617 4.920045 47 H 6.779496 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436187 7.197882 7.207480 33 H 3.174476 3.708097 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514511 11.166435 10.527514 38 H 10.055695 10.629351 12.014938 12.850700 12.390314 39 H 8.144607 8.173947 9.455460 10.593029 10.578321 40 H 5.893406 6.117269 7.455127 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860974 8.761014 8.544519 5.215982 5.207847 37 H 9.150434 8.404533 9.278463 5.631534 6.818158 38 H 11.044728 9.156201 10.910986 7.022295 8.942662 39 H 9.441122 7.424186 9.518198 5.019139 8.084073 40 H 7.126790 6.495337 7.597725 2.752123 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523830 42 H 3.390749 7.979081 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673822 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426854 6.270557 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887436 5.749507 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085925 7.324328 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030630 7.107240 9.061300 8.306271 6.113491 45 H 4.832592 5.528739 7.345075 6.678542 4.606681 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545770 5.158428 48 H 6.702999 8.111939 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869987 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669157471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2224 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3137 1508. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000078 0.000000736 0.000000370 2 9 0.000000327 0.000001111 0.000000659 3 9 -0.000000439 0.000000326 -0.000000119 4 8 -0.000000151 -0.000000038 -0.000000114 5 7 0.000000937 -0.000000267 0.000000433 6 7 0.000000495 -0.000000420 0.000000087 7 7 0.000001227 -0.000000415 0.000000282 8 7 -0.000000152 0.000000007 0.000000036 9 7 -0.000000428 -0.000002054 -0.000001164 10 6 0.000000956 -0.000000943 0.000000322 11 6 0.000000574 -0.000000245 0.000000566 12 6 0.000000634 0.000000319 0.000000339 13 6 0.000000019 0.000000309 0.000000216 14 6 -0.000000171 0.000000630 0.000000110 15 6 -0.000000679 0.000000846 -0.000000018 16 6 -0.000000135 0.000000403 0.000000220 17 6 0.000000023 0.000000266 0.000000082 18 6 -0.000000062 -0.000000005 -0.000000247 19 6 -0.000000261 -0.000001765 -0.000000877 20 6 -0.000000206 -0.000000461 -0.000000402 21 6 -0.000000048 -0.000000651 -0.000000355 22 6 -0.000000204 -0.000001021 -0.000000473 23 6 -0.000000299 -0.000001302 -0.000000791 24 6 -0.000000449 -0.000001112 -0.000000851 25 6 -0.000000473 -0.000000677 -0.000000558 26 6 -0.000000005 0.000000509 0.000000216 27 6 -0.000000218 0.000000322 0.000000045 28 6 -0.000000292 0.000000567 0.000000033 29 6 -0.000000098 0.000000892 0.000000343 30 6 0.000000071 0.000001089 0.000000578 31 6 0.000000091 0.000000920 0.000000416 32 1 0.000001076 -0.000001131 0.000000113 33 1 0.000000943 0.000000227 0.000000611 34 1 -0.000000172 -0.000000131 -0.000000185 35 1 -0.000000037 0.000000955 0.000000396 36 1 -0.000000015 0.000000288 0.000000123 37 1 0.000000131 -0.000000496 -0.000000111 38 1 0.000000018 -0.000001199 -0.000000484 39 1 -0.000000591 -0.000001320 -0.000000946 40 1 -0.000000491 -0.000000602 -0.000000535 41 1 -0.000000339 0.000000040 -0.000000162 42 1 -0.000000156 0.000001042 0.000000369 43 1 0.000000206 0.000001390 0.000000728 44 1 0.000000641 0.000000443 0.000000631 45 1 0.000000536 0.000000056 0.000000291 46 1 -0.000000779 0.000000538 -0.000000225 47 1 -0.000000789 0.000001035 -0.000000015 48 1 -0.000000688 0.000000989 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000048 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= 3.73D-11 DEPred=-1.27D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.27858052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -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=-1.553177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979439 6.699204 2 9 0 -1.993399 10.817142 2.790045 3 9 0 2.391246 9.345353 -0.041550 4 8 0 1.083782 8.428267 4.480473 5 7 0 1.110927 11.214478 5.090746 6 7 0 2.125436 10.941161 5.939230 7 7 0 2.681452 12.650941 4.565648 8 7 0 -0.489315 7.380111 6.492301 9 7 0 3.766274 4.199849 11.972370 10 6 0 3.039745 11.827353 5.584468 11 6 0 1.459950 12.231498 4.281588 12 6 0 -0.109705 10.439036 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352522 8.344490 4.379652 15 6 0 -1.369712 7.119361 3.455902 16 6 0 -1.475292 7.895662 5.810219 17 6 0 -2.183649 7.277651 8.054275 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981170 4.681899 11.262230 20 6 0 0.123649 6.433704 8.681932 21 6 0 -0.110583 6.362909 10.063663 22 6 0 0.820022 5.787068 10.912862 23 6 0 2.016342 5.273751 10.389950 24 6 0 2.265944 5.345762 9.012316 25 6 0 1.325521 5.921009 8.171964 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188305 9.284856 1.974574 28 6 0 1.302949 9.709532 0.659559 29 6 0 0.339071 10.493221 0.044142 30 6 0 -0.779467 10.860591 0.785691 31 6 0 -0.891988 10.436125 2.099960 32 1 0 3.997236 11.884320 6.085033 33 1 0 0.802100 12.631974 3.522950 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210886 8.979401 4.143962 36 1 0 -2.733845 7.070000 8.960845 37 1 0 -1.020690 6.776278 10.485656 38 1 0 0.630829 5.739778 11.979828 39 1 0 3.190921 4.948772 8.607887 40 1 0 1.514039 5.969889 7.105407 41 1 0 1.960961 8.672109 2.421669 42 1 0 0.462178 10.806222 -0.986533 43 1 0 -1.566011 11.471830 0.357069 44 1 0 -0.941681 11.087889 4.836112 45 1 0 -0.251795 10.115169 6.146513 46 1 0 -0.489987 6.497030 3.635538 47 1 0 -2.265069 6.519404 3.637536 48 1 0 -1.371452 7.427345 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927375 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639047 4.246564 4.795748 0.000000 5 N 5.446993 3.884320 5.610108 2.852392 0.000000 6 N 5.938586 5.186284 6.195723 3.086689 1.350502 7 N 7.633011 5.326332 5.677799 4.515615 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384918 9 N 9.349232 12.699507 13.141582 9.011315 10.179029 10 C 7.218853 5.844814 6.183280 4.074111 2.083198 11 C 6.596160 4.018796 5.280783 3.826960 1.345691 12 C 4.088708 3.015402 5.833692 2.422628 1.446305 13 C 4.036807 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715538 3.808665 5.597501 2.963548 5.059276 16 C 1.737234 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346362 9.526145 4.977156 5.927507 18 C 2.543228 6.358950 8.775520 4.072239 5.347597 19 C 8.188874 11.582981 12.242191 7.976690 9.179304 20 C 3.982869 7.642692 9.472002 4.748936 6.060292 21 C 4.699278 8.734455 10.829102 6.071592 7.054057 22 C 6.073833 9.959776 11.624512 6.958530 7.964825 23 C 6.764683 10.225740 11.204226 6.763325 8.012089 24 C 6.297188 9.316365 9.898733 5.606866 7.152245 25 C 4.981854 7.997024 8.962349 4.468992 6.128684 26 C 5.267955 2.374889 3.627073 2.359807 3.018256 27 C 6.424967 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683712 29 C 7.844044 3.617364 2.352948 4.949714 5.155986 30 C 6.931762 2.343705 3.610220 4.799928 4.715117 31 C 5.611393 1.354436 4.068842 3.688089 3.682704 32 H 8.006545 6.919792 6.823531 4.796575 3.125392 33 H 6.777120 3.412562 5.102247 4.320572 2.136037 34 H 4.099456 4.781286 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231536 3.357353 4.114172 36 H 2.448624 7.257279 10.605984 6.040935 6.851032 37 H 4.423464 8.746266 11.360613 6.574199 7.303867 38 H 6.770121 10.822121 12.673309 7.979566 8.812621 39 H 7.122452 9.755112 9.735613 5.795039 7.480357 40 H 4.926400 7.377014 7.952499 3.622020 5.632680 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877506 4.504722 2.597775 5.994098 6.125428 43 H 7.374143 2.555514 4.510065 5.769501 5.444257 44 H 4.150824 2.316420 6.159254 3.361929 2.072212 45 H 3.497272 3.846015 6.772769 2.721230 2.044538 46 H 4.208522 4.651717 5.471327 2.630654 5.189882 47 H 3.463537 4.388917 6.572893 3.945770 5.962625 48 H 4.611338 3.467547 4.882060 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452402 6.445728 0.000000 9 N 9.194368 11.289700 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975568 0.000000 11 C 2.203547 1.322380 5.676517 11.356700 2.087242 12 C 2.434906 3.603320 3.376459 10.049183 3.473855 13 C 3.298020 4.422615 2.970498 10.011732 4.295823 14 C 4.612068 5.903648 2.477588 10.051343 5.733579 15 C 5.743616 6.945635 3.172193 10.364947 6.792591 16 C 4.717727 6.437403 1.305059 8.894108 5.991220 17 C 6.038454 8.044375 2.306735 7.760535 7.354154 18 C 5.252659 7.378511 1.378669 6.862473 6.560184 19 C 8.261051 10.413437 6.486666 1.163211 9.126770 20 C 5.643291 7.882905 2.462904 5.393126 6.869451 21 C 6.555236 8.806985 3.732662 4.832392 7.736143 22 C 7.280508 9.532303 4.877859 3.510303 8.354879 23 C 7.206965 9.422728 5.089866 2.592215 8.190831 24 C 6.385303 8.562193 4.252118 3.510844 7.372920 25 C 5.552197 7.754744 2.871215 4.833503 6.672226 26 C 4.023643 4.382609 4.427036 11.345402 4.659533 27 C 4.397734 4.502631 5.181923 11.509090 4.787845 28 C 5.483459 5.080324 6.531408 12.822022 5.635277 29 C 6.176068 5.530509 7.208081 13.915275 6.306248 30 C 5.916411 5.428756 6.690540 13.790251 6.208805 31 C 4.909165 4.873859 5.366007 12.571993 5.434688 32 H 2.101058 2.151169 6.370472 9.683242 1.081943 33 H 3.232411 2.149312 6.169835 12.299584 3.147114 34 H 3.262021 5.057111 1.907288 8.163256 4.409795 35 H 5.086764 6.131312 3.322083 10.947810 6.144510 36 H 6.908593 8.932531 3.350790 7.717422 8.207720 37 H 6.922019 9.124912 4.073556 5.635897 8.125401 38 H 8.110305 10.341146 5.835955 3.493201 9.152163 39 H 6.645729 8.713362 4.891958 3.494519 7.515238 40 H 5.142696 7.242216 2.525481 5.647382 6.241068 41 H 4.189139 4.576774 4.923734 10.699353 4.595937 42 H 7.123962 6.257386 8.281095 14.916245 7.131943 43 H 6.713339 6.094538 7.452685 14.704768 6.976037 44 H 3.262761 3.955171 4.085978 10.978894 4.118082 45 H 2.525164 4.187268 2.767043 9.223692 3.752559 46 H 5.647807 6.985252 2.990138 9.638234 6.683537 47 H 6.642760 7.932541 3.470418 10.546416 7.752801 48 H 6.086725 6.954824 4.179231 11.326943 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392896 1.554160 0.000000 14 C 4.798796 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214540 4.789576 4.817728 3.915581 4.672535 18 C 6.681034 4.387801 4.270131 3.670767 4.346688 19 C 10.394225 8.972025 8.928024 8.919941 9.263377 20 C 7.400213 5.369016 5.282798 4.933538 5.478288 21 C 8.386854 6.411916 6.528343 6.146305 6.769057 22 C 9.268980 7.492026 7.594927 7.344603 7.885188 23 C 9.275338 7.683390 7.629001 7.543366 7.934271 24 C 8.393020 6.839662 6.597887 6.599034 6.872946 25 C 7.414538 5.641168 5.342673 5.237061 5.562514 26 C 3.319218 2.518462 1.525002 2.538021 2.997933 27 C 3.752174 3.588007 2.534612 3.622774 3.664308 28 C 4.416340 4.729798 3.809706 4.770110 4.655280 29 C 4.715287 5.090103 4.354547 5.125932 5.093425 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614930 32 H 3.132215 4.460769 5.220242 6.637668 7.643383 33 H 1.081055 2.858711 3.601430 4.874305 5.925383 34 H 4.414062 2.665860 1.923667 2.470438 3.065846 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131693 5.747496 5.877021 4.951738 5.671657 37 H 8.625745 6.564979 6.820707 6.312899 7.046770 38 H 10.104097 8.352795 8.556487 8.275318 8.863562 39 H 8.645879 7.296811 6.939008 7.074727 7.214831 40 H 6.869108 5.155094 4.627024 4.613638 4.791263 41 H 4.047167 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013521 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091285 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028530 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774379 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944584 3.764670 2.452422 2.425325 25 C 4.161928 3.764120 2.486912 3.718375 1.402648 26 C 3.865293 6.247913 5.756147 10.290467 6.763032 27 C 4.872041 7.236140 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224445 7.967943 12.730926 9.097448 31 C 4.534338 6.862814 6.616153 11.491721 7.770022 32 H 6.777425 7.956297 7.073800 8.928081 7.173408 33 H 5.731559 7.623410 7.225594 11.307011 8.092833 34 H 2.423436 4.173220 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080603 2.216027 6.607631 2.940738 37 H 4.829016 2.741434 2.729872 4.583053 2.163398 38 H 6.866415 5.069152 4.648098 2.675473 3.408062 39 H 6.187459 5.883550 4.634032 2.675958 3.408616 40 H 3.784471 4.035280 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752852 6.897613 42 H 7.643363 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379932 5.139745 5.008942 9.885366 6.130799 45 H 2.556609 3.927228 3.540234 8.132837 4.485810 46 H 2.766990 4.796154 4.187604 8.573800 5.083960 47 H 2.690425 4.482092 4.395357 9.435857 5.582047 48 H 3.436361 5.706847 5.403199 10.241532 6.526186 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036430 9.077384 9.031161 7.922435 6.712277 27 C 8.698176 9.605371 9.359122 8.136805 7.052796 28 C 10.081425 10.988592 10.717536 9.473035 8.413658 29 C 10.846773 11.853619 11.708623 10.518428 9.377617 30 C 10.332343 11.439344 11.457360 10.361719 9.131673 31 C 8.978990 10.109993 10.189819 9.146857 7.884976 32 H 7.949193 8.401138 8.133626 7.370150 6.859623 33 H 9.105773 10.072928 10.137728 9.239311 8.180731 34 H 5.103202 5.998823 5.846317 4.729856 3.535672 35 H 6.804423 8.074367 8.403194 7.546272 6.171283 36 H 2.932182 4.252794 5.275711 5.289002 4.291966 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247653 9.040219 8.662875 7.388791 6.406108 42 H 11.923839 12.919581 12.745510 11.534608 10.415792 43 H 11.065140 12.224338 12.325102 11.275012 10.012250 44 H 7.095312 8.254041 8.567334 7.791121 6.554751 45 H 5.426183 6.526816 6.825725 6.107297 4.917454 46 H 6.440709 7.428298 7.307542 6.150635 4.920063 47 H 6.779485 7.936276 8.091800 7.127116 5.814761 48 H 7.831960 8.934998 8.935019 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627698 5.616332 6.436199 7.197895 7.207492 33 H 3.174463 3.708075 4.121956 4.109838 3.623774 34 H 3.195852 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106801 36 H 7.302187 8.312451 9.600738 10.033387 9.220700 37 H 8.340747 9.143913 10.514535 11.166460 10.527541 38 H 10.055714 10.629368 12.014956 12.850718 12.390333 39 H 8.144579 8.173919 9.455432 10.593003 10.578295 40 H 5.893373 6.117235 7.455096 8.467736 8.313721 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653415 4.731938 5.436452 5.219778 47 H 4.007327 4.726411 5.637022 5.956949 5.402400 48 H 2.666401 3.192199 3.926335 4.232135 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040850 4.990945 0.000000 35 H 2.835397 7.123699 4.775461 3.474625 0.000000 36 H 7.860978 8.761018 8.544540 5.215985 5.207847 37 H 9.150461 8.404592 9.278525 5.631558 6.818168 38 H 11.044747 9.156239 10.911026 7.022312 8.942668 39 H 9.441097 7.424067 9.518122 5.019112 8.084066 40 H 7.126762 6.495224 7.597647 2.752080 5.630488 41 H 3.369654 5.280620 4.270399 3.172604 4.523829 42 H 3.390749 7.979096 4.876920 6.933497 6.066673 43 H 2.136507 7.995589 4.120278 6.556898 4.579151 44 H 2.813146 5.156260 2.673830 3.644904 2.556496 45 H 4.109435 4.603036 3.785246 2.558525 3.022949 46 H 4.246890 7.426849 6.270542 2.645877 3.063030 47 H 4.426081 8.601688 6.839895 3.874088 2.512168 48 H 3.062226 7.887437 5.749497 3.741720 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312190 0.000000 38 H 4.712195 2.456501 0.000000 39 H 6.302939 4.960188 4.306942 0.000000 40 H 4.764181 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804108 10.085942 7.324298 5.425785 42 H 11.096137 12.249509 13.922062 11.567569 9.485570 43 H 9.734727 11.177382 13.144241 11.543600 9.235699 44 H 6.030647 7.107291 9.061333 8.306230 6.113444 45 H 4.832607 5.528793 7.345109 6.678496 4.606625 46 H 5.807072 6.876317 8.453214 6.377338 4.041533 47 H 5.372199 6.964999 8.864981 7.545801 5.158465 48 H 6.702992 8.111934 9.924032 8.087233 5.702679 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566528 7.201921 6.089775 1.771801 0.000000 46 H 3.494509 6.390563 6.054322 4.766696 4.410517 47 H 4.896101 6.869985 5.981360 4.904996 4.824704 48 H 3.557333 5.128206 4.538721 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672174563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000020 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3149 762. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000043 0.000000722 0.000000256 2 9 0.000000302 0.000001099 0.000000688 3 9 -0.000000464 0.000000354 -0.000000118 4 8 -0.000000153 -0.000000060 -0.000000103 5 7 0.000000538 -0.000000040 0.000000297 6 7 0.000000963 -0.000000748 0.000000231 7 7 0.000000892 -0.000000577 0.000000501 8 7 -0.000000291 0.000000117 -0.000000184 9 7 -0.000000432 -0.000002041 -0.000001167 10 6 0.000000943 -0.000000656 0.000000151 11 6 0.000001192 -0.000000028 0.000000396 12 6 0.000000360 0.000000061 0.000000424 13 6 0.000000041 0.000000339 0.000000093 14 6 -0.000000204 0.000000699 0.000000237 15 6 -0.000000604 0.000000782 -0.000000029 16 6 -0.000000059 0.000000490 0.000000009 17 6 -0.000000064 0.000000275 0.000000154 18 6 -0.000000179 -0.000000086 0.000000007 19 6 -0.000000324 -0.000001765 -0.000000934 20 6 -0.000000178 -0.000000506 -0.000000219 21 6 -0.000000020 -0.000000633 -0.000000311 22 6 -0.000000059 -0.000001047 -0.000000538 23 6 -0.000000391 -0.000001249 -0.000000782 24 6 -0.000000454 -0.000001160 -0.000000778 25 6 -0.000000367 -0.000000774 -0.000000540 26 6 -0.000000042 0.000000554 0.000000230 27 6 -0.000000225 0.000000367 0.000000000 28 6 -0.000000222 0.000000483 0.000000134 29 6 -0.000000139 0.000000923 0.000000311 30 6 0.000000087 0.000001107 0.000000474 31 6 0.000000168 0.000000885 0.000000541 32 1 0.000000981 -0.000001139 0.000000098 33 1 0.000000905 0.000000156 0.000000648 34 1 -0.000000163 -0.000000144 -0.000000138 35 1 -0.000000038 0.000000922 0.000000390 36 1 0.000000065 0.000000274 0.000000151 37 1 0.000000138 -0.000000422 -0.000000130 38 1 0.000000045 -0.000001159 -0.000000505 39 1 -0.000000630 -0.000001358 -0.000000945 40 1 -0.000000537 -0.000000618 -0.000000607 41 1 -0.000000329 0.000000058 -0.000000197 42 1 -0.000000155 0.000001043 0.000000362 43 1 0.000000191 0.000001392 0.000000731 44 1 0.000000651 0.000000484 0.000000536 45 1 0.000000530 0.000000043 0.000000388 46 1 -0.000000822 0.000000538 -0.000000250 47 1 -0.000000799 0.000001045 -0.000000008 48 1 -0.000000690 0.000000998 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000610 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 0.000000046 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= -5.00D-12 DEPred=-1.55D-11 R= 3.22D-01 Trust test= 3.22D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.49512816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 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0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.694329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391259 9.345368 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125433 10.941170 5.939221 7 7 0 2.681422 12.650972 4.565655 8 7 0 -0.489312 7.380103 6.492298 9 7 0 3.766263 4.199824 11.972367 10 6 0 3.039729 11.827377 5.584464 11 6 0 1.459923 12.231518 4.281597 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344483 4.379648 15 6 0 -1.369698 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681878 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110559 6.362954 10.063669 22 6 0 0.820043 5.787108 10.912868 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265917 5.345701 9.012308 25 6 0 1.325498 5.920954 8.171956 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884350 6.085024 33 1 0 0.802065 12.631995 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070014 8.960850 37 1 0 -1.020645 6.776367 10.485666 38 1 0 0.630869 5.739855 11.979839 39 1 0 3.190874 4.948670 8.607874 40 1 0 1.513998 5.969799 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497024 3.635541 47 1 0 -2.265054 6.519393 3.637531 48 1 0 -1.371434 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938580 5.186279 6.195708 3.086686 1.350502 7 N 7.632996 5.326324 5.677808 4.515630 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141587 9.011319 10.179050 10 C 7.218844 5.844807 6.183271 4.074118 2.083198 11 C 6.596142 4.018789 5.280795 3.826974 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179322 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734439 10.829091 6.071576 7.054029 22 C 6.073834 9.959763 11.624503 6.958517 7.964806 23 C 6.764682 10.225741 11.204229 6.763327 8.012104 24 C 6.297185 9.316379 9.898751 5.606885 7.152294 25 C 4.981851 7.997038 8.962367 4.469013 6.128733 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006539 6.919785 6.823517 4.796580 3.125392 33 H 6.777097 3.412554 5.102273 4.320590 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746236 11.360589 6.574171 7.303807 38 H 6.770123 10.822101 12.673292 7.979546 8.812583 39 H 7.122449 9.755137 9.735644 5.795071 7.480432 40 H 4.926394 7.377041 7.952533 3.622065 5.632763 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444251 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194396 11.289737 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975607 0.000000 11 C 2.203547 1.322380 5.676526 11.356728 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422620 2.970499 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172188 10.364938 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252665 7.378515 1.378669 6.862472 6.560191 19 C 8.261077 10.413471 6.486665 1.163211 9.126806 20 C 5.643303 7.882917 2.462904 5.393125 6.869466 21 C 6.555211 8.806957 3.732658 4.832392 7.736118 22 C 7.280491 9.532286 4.877856 3.510303 8.354864 23 C 7.206987 9.422755 5.089866 2.592216 8.190861 24 C 6.385363 8.562263 4.252121 3.510843 7.372993 25 C 5.552257 7.754810 2.871219 4.833503 6.672296 26 C 4.023634 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502639 5.181924 11.509094 4.787839 28 C 5.483444 5.080329 6.531409 12.822027 5.635269 29 C 6.176055 5.530508 7.208082 13.915279 6.306237 30 C 5.916400 5.428751 6.690540 13.790255 6.208795 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151168 6.370487 9.683289 1.081943 33 H 3.232411 2.149312 6.169842 12.299608 3.147114 34 H 3.262026 5.057128 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908588 8.932517 3.350790 7.717418 8.207713 37 H 6.921961 9.124845 4.073548 5.635898 8.125338 38 H 8.110268 10.341103 5.835951 3.493201 9.152122 39 H 6.645820 8.713469 4.891963 3.494518 7.515349 40 H 5.142795 7.242322 2.525489 5.647383 6.241178 41 H 4.189126 4.576787 4.923737 10.699357 4.595934 42 H 7.123948 6.257384 8.281096 14.916250 7.131931 43 H 6.713329 6.094529 7.452685 14.704771 6.976026 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767046 9.223699 3.752562 46 H 5.647806 6.985265 2.990132 9.638222 6.683543 47 H 6.642760 7.932547 3.470414 10.546406 7.752804 48 H 6.086720 6.954830 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394250 8.972032 8.928027 8.919940 9.263368 20 C 7.400220 5.369015 5.282798 4.933538 5.478285 21 C 8.386824 6.411889 6.528327 6.146300 6.769060 22 C 9.268960 7.492006 7.594915 7.344599 7.885189 23 C 9.275358 7.683395 7.629003 7.543365 7.934264 24 C 8.393076 6.839692 6.597904 6.599037 6.872932 25 C 7.414592 5.641199 5.342692 5.237065 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752185 3.588007 2.534612 3.622775 3.664311 28 C 4.416349 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424443 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601439 4.874308 5.925392 34 H 4.414076 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625680 6.564928 6.820678 6.312890 7.046778 38 H 10.104056 8.352762 8.556467 8.275312 8.863566 39 H 8.645967 7.296860 6.939037 7.074732 7.214812 40 H 6.869198 5.155152 4.627061 4.613645 4.791240 41 H 4.047182 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717194 1.091096 2.189652 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091297 4.227324 2.788578 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452350 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452422 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875443 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956296 7.073810 8.928125 7.173427 33 H 5.731556 7.623393 7.225590 11.307032 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592447 2.152612 41 H 4.888046 7.130819 6.269247 9.752856 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482103 4.395358 9.435848 5.582045 48 H 3.436361 5.706853 5.403198 10.241523 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031163 7.922452 6.712294 27 C 8.698163 9.605361 9.359125 8.136822 7.052815 28 C 10.081412 10.988582 10.717539 9.473052 8.413675 29 C 10.846759 11.853608 11.708625 10.518444 9.377633 30 C 10.332329 11.439332 11.457362 10.361734 9.131689 31 C 8.978975 10.109981 10.189821 9.146873 7.884992 32 H 7.949170 8.401125 8.133663 7.370233 6.859700 33 H 9.105742 10.072906 10.137743 9.239362 8.180779 34 H 5.103188 5.998812 5.846319 4.729873 3.535692 35 H 6.804418 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275707 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662879 7.388810 6.406128 42 H 11.923826 12.919570 12.745512 11.534624 10.415808 43 H 11.065125 12.224327 12.325103 11.275027 10.012265 44 H 7.095284 8.254020 8.567338 7.791147 6.554778 45 H 5.426153 6.526794 6.825729 6.107327 4.917486 46 H 6.440711 7.428297 7.307532 6.150617 4.920045 47 H 6.779496 7.936283 8.091792 7.127094 5.814739 48 H 7.831961 8.934997 8.935012 7.822211 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197881 7.207479 33 H 3.174477 3.708098 4.121979 4.109854 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340719 9.143887 10.514510 11.166434 10.527513 38 H 10.055694 10.629350 12.014938 12.850699 12.390314 39 H 8.144608 8.173949 9.455462 10.593031 10.578322 40 H 5.893407 6.117271 7.455129 8.467767 8.313749 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731945 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040861 4.990960 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544519 5.215982 5.207847 37 H 9.150433 8.404530 9.278460 5.631532 6.818158 38 H 11.044727 9.156199 10.910984 7.022295 8.942662 39 H 9.441123 7.424192 9.518202 5.019140 8.084074 40 H 7.126792 6.495342 7.597729 2.752125 5.630496 41 H 3.369654 5.280614 4.270424 3.172605 4.523830 42 H 3.390749 7.979080 4.876936 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673822 3.644904 2.556494 45 H 4.109435 4.603039 3.785242 2.558525 3.022953 46 H 4.246894 7.426854 6.270557 2.645872 3.063030 47 H 4.426082 8.601692 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749508 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085924 7.324330 5.425824 42 H 11.096135 12.249483 13.922044 11.567597 9.485599 43 H 9.734722 11.177354 13.144221 11.543625 9.235726 44 H 6.030630 7.107238 9.061299 8.306273 6.113493 45 H 4.832592 5.528737 7.345073 6.678544 4.606684 46 H 5.807078 6.876325 8.453217 6.377313 4.041502 47 H 5.372211 6.965022 8.864995 7.545769 5.158426 48 H 6.702999 8.111939 9.924034 8.087215 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494516 6.390569 6.054327 4.766694 4.410516 47 H 4.896105 6.869987 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668810858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000021 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2567. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2457 583. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3461 3432. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000019 0.000000711 0.000000399 2 9 0.000000323 0.000001110 0.000000662 3 9 -0.000000443 0.000000328 -0.000000112 4 8 -0.000000124 -0.000000041 -0.000000118 5 7 0.000000780 -0.000000336 0.000000396 6 7 0.000000588 -0.000000460 0.000000210 7 7 0.000001218 -0.000000565 0.000000417 8 7 -0.000000067 0.000000025 -0.000000094 9 7 -0.000000403 -0.000002069 -0.000001142 10 6 0.000000970 -0.000000763 0.000000140 11 6 0.000000734 -0.000000103 0.000000544 12 6 0.000000602 0.000000278 0.000000324 13 6 -0.000000007 0.000000272 0.000000230 14 6 -0.000000167 0.000000622 0.000000150 15 6 -0.000000693 0.000000860 -0.000000010 16 6 -0.000000244 0.000000429 0.000000196 17 6 -0.000000066 0.000000298 0.000000052 18 6 -0.000000141 -0.000000015 -0.000000135 19 6 -0.000000418 -0.000001665 -0.000001020 20 6 -0.000000173 -0.000000469 -0.000000401 21 6 -0.000000067 -0.000000652 -0.000000282 22 6 -0.000000114 -0.000001059 -0.000000501 23 6 -0.000000219 -0.000001355 -0.000000724 24 6 -0.000000446 -0.000001135 -0.000000734 25 6 -0.000000417 -0.000000697 -0.000000591 26 6 -0.000000009 0.000000518 0.000000219 27 6 -0.000000192 0.000000314 0.000000026 28 6 -0.000000303 0.000000584 0.000000012 29 6 -0.000000093 0.000000884 0.000000356 30 6 0.000000082 0.000001082 0.000000578 31 6 0.000000071 0.000000943 0.000000389 32 1 0.000001033 -0.000001158 0.000000110 33 1 0.000000906 0.000000225 0.000000600 34 1 -0.000000177 -0.000000132 -0.000000180 35 1 -0.000000023 0.000000952 0.000000396 36 1 -0.000000003 0.000000292 0.000000115 37 1 0.000000134 -0.000000480 -0.000000119 38 1 0.000000011 -0.000001176 -0.000000500 39 1 -0.000000618 -0.000001323 -0.000000961 40 1 -0.000000503 -0.000000610 -0.000000554 41 1 -0.000000337 0.000000037 -0.000000152 42 1 -0.000000157 0.000001041 0.000000374 43 1 0.000000207 0.000001387 0.000000730 44 1 0.000000640 0.000000456 0.000000633 45 1 0.000000543 0.000000057 0.000000306 46 1 -0.000000771 0.000000534 -0.000000225 47 1 -0.000000781 0.000001036 -0.000000019 48 1 -0.000000686 0.000000987 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000609 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 0.000000031 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= -6.37D-12 DEPred=-1.69D-11 R= 3.76D-01 Trust test= 3.76D-01 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.76573591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-5.772713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391252 9.345360 -0.041546 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110922 11.214480 5.090747 6 7 0 2.125433 10.941163 5.939229 7 7 0 2.681441 12.650951 4.565653 8 7 0 -0.489315 7.380107 6.492299 9 7 0 3.766272 4.199842 11.972368 10 6 0 3.039738 11.827361 5.584469 11 6 0 1.459940 12.231505 4.281593 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352521 8.344487 4.379650 15 6 0 -1.369707 7.119358 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183647 7.277654 8.054276 18 6 0 -0.864022 7.030414 7.772157 19 6 0 2.981168 4.681893 11.262228 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362929 10.063665 22 6 0 0.820032 5.787087 10.912864 23 6 0 2.016341 5.273747 10.389949 24 6 0 2.265933 5.345736 9.012312 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302953 9.709536 0.659562 29 6 0 0.339074 10.493223 0.044143 30 6 0 -0.779465 10.860590 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997230 11.884329 6.085033 33 1 0 0.802088 12.631981 3.522957 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210885 8.979396 4.143959 36 1 0 -2.733842 7.070006 8.960847 37 1 0 -1.020670 6.776318 10.485660 38 1 0 0.630848 5.739814 11.979832 39 1 0 3.190901 4.948728 8.607880 40 1 0 1.514021 5.969849 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462183 10.806225 -0.986531 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941686 11.087885 4.836112 45 1 0 -0.251797 10.115167 6.146514 46 1 0 -0.489981 6.497028 3.635539 47 1 0 -2.265064 6.519400 3.637533 48 1 0 -1.371446 7.427341 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446987 3.884319 5.610106 2.852394 0.000000 6 N 5.938582 5.186283 6.195717 3.086688 1.350502 7 N 7.633005 5.326331 5.677801 4.515620 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141581 9.011315 10.179034 10 C 7.218848 5.844813 6.183276 4.074113 2.083198 11 C 6.596153 4.018795 5.280786 3.826965 1.345691 12 C 4.088702 3.015403 5.833691 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808665 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582981 12.242190 7.976690 9.179308 20 C 3.982868 7.642692 9.472002 4.748935 6.060292 21 C 4.699278 8.734448 10.829096 6.071584 7.054042 22 C 6.073834 9.959770 11.624506 6.958523 7.964814 23 C 6.764682 10.225740 11.204225 6.763324 8.012093 24 C 6.297186 9.316371 9.898739 5.606874 7.152264 25 C 4.981853 7.997030 8.962355 4.469000 6.128703 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949713 5.155984 30 C 6.931761 2.343705 3.610220 4.799927 4.715115 31 C 5.611391 1.354436 4.068841 3.688089 3.682702 32 H 8.006541 6.919790 6.823525 4.796576 3.125392 33 H 6.777111 3.412560 5.102254 4.320578 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040933 6.851026 37 H 4.423466 8.746253 11.360601 6.574186 7.303838 38 H 6.770122 10.822112 12.673299 7.979556 8.812601 39 H 7.122450 9.755123 9.735624 5.795052 7.480387 40 H 4.926397 7.377026 7.952513 3.622039 5.632715 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150817 2.316420 6.159254 3.361929 2.072212 45 H 3.497265 3.846015 6.772769 2.721230 2.044538 46 H 4.208526 4.651717 5.471330 2.630654 5.189883 47 H 3.463543 4.388916 6.572895 3.945770 5.962625 48 H 4.611341 3.467547 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445732 0.000000 9 N 9.194375 11.289709 7.632513 0.000000 10 C 1.321800 1.358184 5.749472 9.975577 0.000000 11 C 2.203547 1.322380 5.676520 11.356707 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422617 2.970498 10.011732 4.295823 14 C 4.612068 5.903649 2.477588 10.051342 5.733579 15 C 5.743616 6.945638 3.172191 10.364944 6.792592 16 C 4.717727 6.437404 1.305059 8.894107 5.991221 17 C 6.038451 8.044370 2.306736 7.760535 7.354150 18 C 5.252659 7.378511 1.378669 6.862473 6.560185 19 C 8.261057 10.413445 6.486665 1.163211 9.126779 20 C 5.643293 7.882907 2.462904 5.393126 6.869453 21 C 6.555221 8.806969 3.732660 4.832392 7.736127 22 C 7.280496 9.532291 4.877858 3.510303 8.354867 23 C 7.206970 9.422734 5.089866 2.592215 8.190838 24 C 6.385325 8.562219 4.252119 3.510844 7.372946 25 C 5.552220 7.754769 2.871217 4.833503 6.672252 26 C 4.023641 4.382610 4.427036 11.345402 4.659531 27 C 4.397729 4.502633 5.181923 11.509089 4.787842 28 C 5.483453 5.080325 6.531408 12.822022 5.635274 29 C 6.176064 5.530508 7.208081 13.915275 6.306244 30 C 5.916407 5.428754 6.690540 13.790251 6.208802 31 C 4.909163 4.873858 5.366006 12.571994 5.434686 32 H 2.101058 2.151168 6.370476 9.683254 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262023 5.057116 1.907288 8.163255 4.409799 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908588 8.932523 3.350790 7.717421 8.207715 37 H 6.921989 9.124880 4.073553 5.635897 8.125369 38 H 8.110284 10.341122 5.835953 3.493201 9.152139 39 H 6.645765 8.713403 4.891960 3.494518 7.515281 40 H 5.142737 7.242259 2.525485 5.647382 6.241113 41 H 4.189134 4.576777 4.923734 10.699352 4.595935 42 H 7.123957 6.257385 8.281095 14.916245 7.131938 43 H 6.713336 6.094535 7.452685 14.704768 6.976033 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525166 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985256 2.990135 9.638230 6.683539 47 H 6.642760 7.932543 3.470416 10.546413 7.752801 48 H 6.086723 6.954826 4.179229 11.326939 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789570 4.817726 3.915581 4.672538 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394231 8.972026 8.928024 8.919940 9.263374 20 C 7.400213 5.369014 5.282798 4.933538 5.478287 21 C 8.386838 6.411903 6.528335 6.146303 6.769059 22 C 9.268968 7.492016 7.594921 7.344601 7.885189 23 C 9.275343 7.683391 7.629001 7.543366 7.934269 24 C 8.393041 6.839674 6.597894 6.599035 6.872941 25 C 7.414559 5.641181 5.342680 5.237063 5.562509 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752177 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601433 4.874306 5.925387 34 H 4.414066 2.665861 1.923667 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131685 5.747490 5.877019 4.951739 5.671660 37 H 8.625714 6.564956 6.820693 6.312895 7.046774 38 H 10.104075 8.352779 8.556477 8.275315 8.863564 39 H 8.645914 7.296831 6.939020 7.074729 7.214823 40 H 6.869145 5.155119 4.627039 4.613641 4.791253 41 H 4.047171 3.828713 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091289 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452422 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865293 6.247911 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224444 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777426 7.956294 7.073801 8.928092 7.173412 33 H 5.731558 7.623403 7.225592 11.307016 8.092833 34 H 2.423436 4.173219 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379930 5.139738 5.008939 9.885367 6.130798 45 H 2.556608 3.927222 3.540231 8.132838 4.485808 46 H 2.766990 4.796157 4.187604 8.573796 5.083958 47 H 2.690425 4.482097 4.395358 9.435854 5.582047 48 H 3.436361 5.706850 5.403199 10.241528 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036423 9.077378 9.031161 7.922441 6.712284 27 C 8.698169 9.605365 9.359122 8.136811 7.052803 28 C 10.081418 10.988586 10.717536 9.473041 8.413664 29 C 10.846766 11.853613 11.708623 10.518434 9.377623 30 C 10.332336 11.439338 11.457360 10.361725 9.131680 31 C 8.978983 10.109987 10.189819 9.146863 7.884982 32 H 7.949177 8.401125 8.133635 7.370180 6.859652 33 H 9.105758 10.072915 10.137731 9.239330 8.180749 34 H 5.103195 5.998817 5.846317 4.729863 3.535680 35 H 6.804421 8.074366 8.403194 7.546274 6.171285 36 H 2.932185 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247646 9.040213 8.662874 7.388797 6.406115 42 H 11.923832 12.919575 12.745509 11.534614 10.415798 43 H 11.065133 12.224333 12.325102 11.275018 10.012256 44 H 7.095299 8.254031 8.567335 7.791132 6.554763 45 H 5.426169 6.526805 6.825726 6.107309 4.917468 46 H 6.440710 7.428299 7.307539 6.150628 4.920056 47 H 6.779491 7.936280 8.091798 7.127107 5.814753 48 H 7.831961 8.934998 8.935017 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616328 6.436194 7.197890 7.207488 33 H 3.174468 3.708082 4.121963 4.109843 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340734 9.143901 10.514523 11.166448 10.527528 38 H 10.055704 10.629359 12.014947 12.850708 12.390324 39 H 8.144591 8.173930 9.455443 10.593013 10.578306 40 H 5.893388 6.117250 7.455109 8.467749 8.313733 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324183 3.653417 4.731941 5.436454 5.219780 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040853 4.990950 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860976 8.761013 8.544531 5.215983 5.207847 37 H 9.150449 8.404560 9.278495 5.631546 6.818163 38 H 11.044738 9.156214 10.911005 7.022303 8.942665 39 H 9.441107 7.424115 9.518154 5.019123 8.084069 40 H 7.126775 6.495272 7.597681 2.752099 5.630492 41 H 3.369654 5.280617 4.270407 3.172604 4.523829 42 H 3.390749 7.979090 4.876925 6.933497 6.066673 43 H 2.136507 7.995585 4.120279 6.556898 4.579150 44 H 2.813146 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022950 46 H 4.246891 7.426850 6.270548 2.645875 3.063030 47 H 4.426081 8.601689 6.839897 3.874087 2.512167 48 H 3.062227 7.887437 5.749501 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804096 10.085932 7.324310 5.425800 42 H 11.096136 12.249497 13.922053 11.567580 9.485582 43 H 9.734725 11.177370 13.144231 11.543610 9.235711 44 H 6.030640 7.107267 9.061317 8.306248 6.113465 45 H 4.832600 5.528767 7.345092 6.678516 4.606651 46 H 5.807075 6.876322 8.453217 6.377328 4.041520 47 H 5.372205 6.965010 8.864988 7.545788 5.158449 48 H 6.702995 8.111937 9.924033 8.087226 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054324 4.766695 4.410517 47 H 4.896103 6.869987 5.981360 4.904995 4.824704 48 H 3.557334 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671869256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3039 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 758. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000040 0.000000725 0.000000288 2 9 0.000000318 0.000001094 0.000000681 3 9 -0.000000451 0.000000345 -0.000000121 4 8 -0.000000164 -0.000000057 -0.000000087 5 7 0.000000653 -0.000000069 0.000000352 6 7 0.000000830 -0.000000694 0.000000182 7 7 0.000000980 -0.000000527 0.000000457 8 7 -0.000000231 0.000000085 -0.000000134 9 7 -0.000000376 -0.000002082 -0.000001115 10 6 0.000000942 -0.000000718 0.000000181 11 6 0.000001005 -0.000000106 0.000000412 12 6 0.000000455 0.000000137 0.000000400 13 6 0.000000048 0.000000324 0.000000121 14 6 -0.000000191 0.000000658 0.000000208 15 6 -0.000000631 0.000000806 -0.000000033 16 6 -0.000000131 0.000000498 0.000000058 17 6 -0.000000042 0.000000290 0.000000113 18 6 -0.000000168 -0.000000082 -0.000000023 19 6 -0.000000551 -0.000001611 -0.000001142 20 6 -0.000000184 -0.000000485 -0.000000289 21 6 -0.000000020 -0.000000641 -0.000000260 22 6 0.000000047 -0.000001093 -0.000000567 23 6 -0.000000271 -0.000001324 -0.000000696 24 6 -0.000000478 -0.000001165 -0.000000641 25 6 -0.000000341 -0.000000780 -0.000000553 26 6 -0.000000031 0.000000546 0.000000206 27 6 -0.000000226 0.000000357 0.000000015 28 6 -0.000000250 0.000000509 0.000000108 29 6 -0.000000124 0.000000911 0.000000315 30 6 0.000000077 0.000001103 0.000000512 31 6 0.000000149 0.000000897 0.000000509 32 1 0.000001012 -0.000001139 0.000000112 33 1 0.000000921 0.000000178 0.000000651 34 1 -0.000000172 -0.000000134 -0.000000157 35 1 -0.000000030 0.000000933 0.000000390 36 1 0.000000041 0.000000273 0.000000155 37 1 0.000000125 -0.000000426 -0.000000131 38 1 0.000000022 -0.000001149 -0.000000527 39 1 -0.000000653 -0.000001344 -0.000000963 40 1 -0.000000537 -0.000000620 -0.000000597 41 1 -0.000000340 0.000000058 -0.000000188 42 1 -0.000000156 0.000001044 0.000000360 43 1 0.000000193 0.000001393 0.000000727 44 1 0.000000654 0.000000466 0.000000566 45 1 0.000000526 0.000000049 0.000000364 46 1 -0.000000809 0.000000537 -0.000000244 47 1 -0.000000794 0.000001039 -0.000000013 48 1 -0.000000689 0.000000991 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000609 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 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= -2.18D-11 DEPred=-5.77D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.17674481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -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 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.215366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979449 6.699204 2 9 0 -1.993401 10.817129 2.790041 3 9 0 2.391263 9.345372 -0.041541 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110912 11.214487 5.090748 6 7 0 2.125430 10.941170 5.939222 7 7 0 2.681415 12.650978 4.565660 8 7 0 -0.489312 7.380100 6.492296 9 7 0 3.766262 4.199820 11.972365 10 6 0 3.039725 11.827380 5.584466 11 6 0 1.459918 12.231522 4.281601 12 6 0 -0.109712 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379647 15 6 0 -1.369695 7.119350 3.455900 16 6 0 -1.475287 7.895655 5.810215 17 6 0 -2.183641 7.277664 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981161 4.681876 11.262225 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110551 6.362968 10.063670 22 6 0 0.820050 5.787121 10.912869 23 6 0 2.016337 5.273736 10.389947 24 6 0 2.265910 5.345685 9.012305 25 6 0 1.325491 5.920939 8.171953 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188316 9.284865 1.974578 28 6 0 1.302961 9.709543 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997218 11.884354 6.085027 33 1 0 0.802058 12.631999 3.522971 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979386 4.143952 36 1 0 -2.733835 7.070019 8.960851 37 1 0 -1.020631 6.776394 10.485668 38 1 0 0.630882 5.739880 11.979841 39 1 0 3.190861 4.948641 8.607869 40 1 0 1.513985 5.969773 7.105390 41 1 0 1.960975 8.672122 2.421675 42 1 0 0.462189 10.806229 -0.986529 43 1 0 -1.566010 11.471821 0.357066 44 1 0 -0.941694 11.087878 4.836112 45 1 0 -0.251800 10.115163 6.146514 46 1 0 -0.489968 6.497023 3.635541 47 1 0 -2.265051 6.519390 3.637529 48 1 0 -1.371430 7.427332 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446974 3.884315 5.610104 2.852397 0.000000 6 N 5.938575 5.186279 6.195705 3.086685 1.350502 7 N 7.632991 5.326324 5.677809 4.515632 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141585 9.011318 10.179051 10 C 7.218839 5.844807 6.183270 4.074118 2.083198 11 C 6.596137 4.018789 5.280797 3.826977 1.345691 12 C 4.088689 3.015402 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715549 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268571 17 C 1.714640 6.346353 9.526146 4.977152 5.927493 18 C 2.543228 6.358945 8.775521 4.072237 5.347594 19 C 8.188872 11.582983 12.242194 7.976692 9.179323 20 C 3.982868 7.642690 9.472004 4.748935 6.060296 21 C 4.699280 8.734435 10.829086 6.071571 7.054018 22 C 6.073835 9.959760 11.624498 6.958513 7.964797 23 C 6.764681 10.225741 11.204228 6.763326 8.012105 24 C 6.297184 9.316383 9.898754 5.606890 7.152305 25 C 4.981851 7.997042 8.962371 4.469018 6.128745 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006534 6.919785 6.823515 4.796580 3.125392 33 H 6.777092 3.412555 5.102277 4.320593 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851014 37 H 4.423468 8.746228 11.360581 6.574162 7.303788 38 H 6.770124 10.822095 12.673284 7.979539 8.812568 39 H 7.122448 9.755144 9.735650 5.795079 7.480451 40 H 4.926393 7.377049 7.952541 3.622078 5.632785 41 H 6.561018 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150799 2.316419 6.159255 3.361929 2.072212 45 H 3.497252 3.846016 6.772768 2.721229 2.044539 46 H 4.208533 4.651719 5.471336 2.630653 5.189885 47 H 3.463556 4.388916 6.572898 3.945770 5.962625 48 H 4.611348 3.467550 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452414 6.445742 0.000000 9 N 9.194397 11.289740 7.632512 0.000000 10 C 1.321800 1.358184 5.749483 9.975609 0.000000 11 C 2.203547 1.322380 5.676527 11.356729 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422622 2.970500 10.011735 4.295824 14 C 4.612068 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945644 3.172187 10.364935 6.792594 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038447 8.044360 2.306736 7.760533 7.354145 18 C 5.252662 7.378513 1.378669 6.862472 6.560189 19 C 8.261078 10.413473 6.486665 1.163211 9.126807 20 C 5.643302 7.882916 2.462904 5.393125 6.869465 21 C 6.555198 8.806944 3.732657 4.832392 7.736104 22 C 7.280481 9.532275 4.877855 3.510302 8.354852 23 C 7.206988 9.422757 5.089865 2.592215 8.190862 24 C 6.385376 8.562277 4.252121 3.510843 7.373008 25 C 5.552271 7.754824 2.871220 4.833503 6.672311 26 C 4.023633 4.382613 4.427037 11.345405 4.659528 27 C 4.397719 4.502640 5.181924 11.509093 4.787838 28 C 5.483442 5.080330 6.531409 12.822025 5.635267 29 C 6.176053 5.530509 7.208082 13.915278 6.306236 30 C 5.916399 5.428751 6.690540 13.790254 6.208795 31 C 4.909156 4.873856 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370488 9.683292 1.081943 33 H 3.232411 2.149312 6.169843 12.299609 3.147114 34 H 3.262026 5.057130 1.907289 8.163258 4.409808 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908582 8.932510 3.350790 7.717417 8.207707 37 H 6.921939 9.124822 4.073546 5.635898 8.125314 38 H 8.110251 10.341085 5.835949 3.493201 9.152103 39 H 6.645843 8.713493 4.891964 3.494517 7.515375 40 H 5.142820 7.242348 2.525491 5.647382 6.241206 41 H 4.189124 4.576788 4.923737 10.699356 4.595933 42 H 7.123946 6.257385 8.281096 14.916249 7.131930 43 H 6.713328 6.094530 7.452685 14.704771 6.976025 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767046 9.223700 3.752562 46 H 5.647804 6.985267 2.990130 9.638219 6.683543 47 H 6.642759 7.932548 3.470413 10.546403 7.752804 48 H 6.086719 6.954831 4.179225 11.326930 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214522 4.789559 4.817722 3.915582 4.672543 18 C 6.681031 4.387794 4.270128 3.670766 4.346688 19 C 10.394251 8.972033 8.928026 8.919939 9.263366 20 C 7.400219 5.369014 5.282798 4.933538 5.478284 21 C 8.386812 6.411880 6.528322 6.146299 6.769061 22 C 9.268951 7.491999 7.594911 7.344598 7.885189 23 C 9.275359 7.683396 7.629003 7.543364 7.934262 24 C 8.393088 6.839700 6.597909 6.599038 6.872929 25 C 7.414604 5.641208 5.342697 5.237065 5.562497 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534612 3.622776 3.664312 28 C 4.416351 4.729798 3.809706 4.770111 4.655285 29 C 4.715292 5.090102 4.354547 5.125932 5.093429 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858710 3.601441 4.874309 5.925395 34 H 4.414078 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168901 1.093366 2.154239 36 H 8.131670 5.747478 5.877015 4.951740 5.671666 37 H 8.625659 6.564912 6.820668 6.312887 7.046780 38 H 10.104040 8.352750 8.556460 8.275310 8.863567 39 H 8.645988 7.296873 6.939045 7.074734 7.214806 40 H 6.869221 5.155169 4.627072 4.613647 4.791233 41 H 4.047185 3.828713 2.726225 3.862670 3.817602 42 H 5.547983 6.138403 5.438438 6.176504 6.056736 43 H 5.013517 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189652 2.811292 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091299 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610916 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967941 12.730928 9.097447 31 C 4.534336 6.862808 6.616150 11.491723 7.770021 32 H 6.777430 7.956291 7.073808 8.928127 7.173427 33 H 5.731556 7.623388 7.225589 11.307033 8.092836 34 H 2.423435 4.173217 3.158107 7.099993 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607626 2.940735 37 H 4.829008 2.741445 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035270 2.687833 4.592446 2.152612 41 H 4.888047 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521811 8.787462 8.671935 13.627275 9.876284 44 H 3.379924 5.139724 5.008932 9.885372 6.130795 45 H 2.556606 3.927210 3.540226 8.132844 4.485807 46 H 2.766990 4.796161 4.187602 8.573786 5.083954 47 H 2.690427 4.482106 4.395359 9.435845 5.582045 48 H 3.436362 5.706854 5.403198 10.241520 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036410 9.077368 9.031162 7.922456 6.712299 27 C 8.698158 9.605356 9.359124 8.136826 7.052819 28 C 10.081408 10.988578 10.717538 9.473056 8.413679 29 C 10.846755 11.853604 11.708625 10.518448 9.377637 30 C 10.332324 11.439328 11.457362 10.361738 9.131693 31 C 8.978970 10.109977 10.189821 9.146877 7.884996 32 H 7.949155 8.401113 8.133664 7.370249 6.859716 33 H 9.105731 10.072897 10.137744 9.239373 8.180790 34 H 5.103183 5.998808 5.846318 4.729877 3.535698 35 H 6.804417 8.074363 8.403194 7.546277 6.171290 36 H 2.932192 4.252799 5.275707 5.288991 4.291954 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247636 9.040205 8.662878 7.388814 6.406133 42 H 11.923821 12.919566 12.745512 11.534628 10.415812 43 H 11.065121 12.224323 12.325103 11.275030 10.012268 44 H 7.095276 8.254013 8.567338 7.791155 6.554786 45 H 5.426143 6.526787 6.825730 6.107335 4.917495 46 H 6.440712 7.428297 7.307530 6.150612 4.920040 47 H 6.779500 7.936285 8.091790 7.127089 5.814733 48 H 7.831962 8.934997 8.935010 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616321 6.436184 7.197880 7.207478 33 H 3.174480 3.708102 4.121983 4.109858 3.623784 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340711 9.143879 10.514502 11.166426 10.527505 38 H 10.055687 10.629343 12.014931 12.850692 12.390307 39 H 8.144615 8.173956 9.455469 10.593038 10.578329 40 H 5.893417 6.117281 7.455137 8.467775 8.313757 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726415 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471666 0.000000 33 H 3.117152 4.163190 0.000000 34 H 4.434957 5.040862 4.990963 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860972 8.761008 8.544512 5.215981 5.207847 37 H 9.150424 8.404505 9.278440 5.631524 6.818155 38 H 11.044721 9.156179 10.910969 7.022288 8.942660 39 H 9.441130 7.424220 9.518222 5.019148 8.084076 40 H 7.126800 6.495371 7.597750 2.752138 5.630499 41 H 3.369654 5.280612 4.270429 3.172605 4.523830 42 H 3.390749 7.979078 4.876940 6.933497 6.066672 43 H 2.136507 7.995575 4.120281 6.556898 4.579148 44 H 2.813146 5.156260 2.673821 3.644905 2.556494 45 H 4.109436 4.603039 3.785242 2.558526 3.022953 46 H 4.246894 7.426853 6.270561 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062229 7.887435 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712207 2.456503 0.000000 39 H 6.302925 4.960188 4.306942 0.000000 40 H 4.764163 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804075 10.085917 7.324338 5.425834 42 H 11.096135 12.249475 13.922037 11.567604 9.485607 43 H 9.734721 11.177346 13.144215 11.543632 9.235734 44 H 6.030625 7.107223 9.061288 8.306286 6.113508 45 H 4.832587 5.528720 7.345062 6.678557 4.606701 46 H 5.807081 6.876328 8.453219 6.377306 4.041494 47 H 5.372216 6.965029 8.865000 7.545760 5.158415 48 H 6.703001 8.111940 9.924034 8.087211 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410516 47 H 4.896105 6.869989 5.981360 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669324579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000018 0.000000720 0.000000367 2 9 0.000000329 0.000001110 0.000000655 3 9 -0.000000442 0.000000328 -0.000000116 4 8 -0.000000142 -0.000000032 -0.000000125 5 7 0.000000815 -0.000000213 0.000000338 6 7 0.000000630 -0.000000498 0.000000248 7 7 0.000001098 -0.000000520 0.000000311 8 7 -0.000000083 0.000000001 -0.000000011 9 7 -0.000000392 -0.000002077 -0.000001131 10 6 0.000000960 -0.000000845 0.000000223 11 6 0.000000757 -0.000000111 0.000000525 12 6 0.000000576 0.000000239 0.000000321 13 6 0.000000026 0.000000295 0.000000216 14 6 -0.000000169 0.000000608 0.000000142 15 6 -0.000000686 0.000000853 -0.000000013 16 6 -0.000000296 0.000000465 0.000000152 17 6 0.000000010 0.000000285 0.000000051 18 6 -0.000000105 -0.000000043 -0.000000098 19 6 -0.000000325 -0.000001722 -0.000000938 20 6 -0.000000207 -0.000000451 -0.000000424 21 6 -0.000000047 -0.000000652 -0.000000322 22 6 -0.000000204 -0.000001014 -0.000000484 23 6 -0.000000259 -0.000001330 -0.000000749 24 6 -0.000000450 -0.000001119 -0.000000841 25 6 -0.000000449 -0.000000690 -0.000000563 26 6 0.000000016 0.000000506 0.000000212 27 6 -0.000000209 0.000000319 0.000000037 28 6 -0.000000297 0.000000570 0.000000030 29 6 -0.000000086 0.000000883 0.000000342 30 6 0.000000067 0.000001090 0.000000580 31 6 0.000000065 0.000000941 0.000000413 32 1 0.000001051 -0.000001148 0.000000114 33 1 0.000000948 0.000000204 0.000000642 34 1 -0.000000171 -0.000000136 -0.000000175 35 1 -0.000000026 0.000000952 0.000000400 36 1 -0.000000010 0.000000288 0.000000122 37 1 0.000000134 -0.000000488 -0.000000117 38 1 0.000000013 -0.000001185 -0.000000494 39 1 -0.000000604 -0.000001322 -0.000000957 40 1 -0.000000495 -0.000000607 -0.000000550 41 1 -0.000000342 0.000000041 -0.000000157 42 1 -0.000000157 0.000001043 0.000000369 43 1 0.000000205 0.000001390 0.000000727 44 1 0.000000644 0.000000455 0.000000635 45 1 0.000000538 0.000000056 0.000000320 46 1 -0.000000777 0.000000537 -0.000000226 47 1 -0.000000782 0.000001036 -0.000000017 48 1 -0.000000687 0.000000987 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000608 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 0.000000033 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= 5.00D-12 DEPred=-1.22D-11 R=-4.12D-01 Trust test=-4.12D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.27410292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 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0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-8.354364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979444 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345362 -0.041545 4 8 0 1.083784 8.428268 4.480475 5 7 0 1.110920 11.214482 5.090747 6 7 0 2.125432 10.941166 5.939227 7 7 0 2.681436 12.650956 4.565653 8 7 0 -0.489314 7.380105 6.492299 9 7 0 3.766270 4.199837 11.972367 10 6 0 3.039735 11.827365 5.584467 11 6 0 1.459935 12.231508 4.281593 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379650 15 6 0 -1.369705 7.119356 3.455901 16 6 0 -1.475290 7.895659 5.810217 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681889 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110568 6.362936 10.063666 22 6 0 0.820035 5.787093 10.912865 23 6 0 2.016340 5.273745 10.389948 24 6 0 2.265928 5.345726 9.012310 25 6 0 1.325507 5.920977 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302955 9.709537 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997228 11.884335 6.085031 33 1 0 0.802081 12.631984 3.522958 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020663 6.776331 10.485662 38 1 0 0.630854 5.739826 11.979834 39 1 0 3.190893 4.948712 8.607878 40 1 0 1.514014 5.969835 7.105399 41 1 0 1.960967 8.672115 2.421673 42 1 0 0.462184 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087884 4.836112 45 1 0 -0.251797 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265061 6.519397 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446984 3.884318 5.610105 2.852394 0.000000 6 N 5.938580 5.186282 6.195715 3.086688 1.350502 7 N 7.633001 5.326329 5.677801 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011315 10.179038 10 C 7.218845 5.844812 6.183274 4.074114 2.083198 11 C 6.596149 4.018793 5.280787 3.826967 1.345691 12 C 4.088699 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927500 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179311 20 C 3.982868 7.642691 9.472002 4.748935 6.060293 21 C 4.699279 8.734446 10.829094 6.071582 7.054038 22 C 6.073834 9.959768 11.624504 6.958521 7.964811 23 C 6.764682 10.225740 11.204226 6.763324 8.012096 24 C 6.297186 9.316373 9.898741 5.606876 7.152272 25 C 4.981852 7.997032 8.962358 4.469003 6.128712 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682702 32 H 8.006539 6.919789 6.823522 4.796577 3.125392 33 H 6.777107 3.412559 5.102257 4.320580 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851023 37 H 4.423466 8.746249 11.360597 6.574182 7.303830 38 H 6.770122 10.822109 12.673296 7.979552 8.812595 39 H 7.122450 9.755127 9.735629 5.795056 7.480399 40 H 4.926396 7.377030 7.952517 3.622046 5.632728 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150812 2.316421 6.159255 3.361929 2.072212 45 H 3.497262 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463546 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194380 11.289716 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975585 0.000000 11 C 2.203547 1.322380 5.676522 11.356712 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364942 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038450 8.044368 2.306736 7.760535 7.354149 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261062 10.413452 6.486665 1.163211 9.126785 20 C 5.643295 7.882909 2.462904 5.393126 6.869457 21 C 6.555218 8.806965 3.732660 4.832392 7.736124 22 C 7.280494 9.532289 4.877857 3.510303 8.354865 23 C 7.206974 9.422740 5.089866 2.592215 8.190844 24 C 6.385336 8.562230 4.252119 3.510843 7.372959 25 C 5.552230 7.754780 2.871217 4.833503 6.672264 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509090 4.787841 28 C 5.483451 5.080324 6.531408 12.822022 5.635272 29 C 6.176061 5.530507 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208800 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683262 1.081943 33 H 3.232411 2.149312 6.169839 12.299594 3.147114 34 H 3.262024 5.057119 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932521 3.350790 7.717420 8.207713 37 H 6.921981 9.124870 4.073552 5.635897 8.125360 38 H 8.110279 10.341116 5.835952 3.493201 9.152134 39 H 6.645781 8.713420 4.891960 3.494518 7.515300 40 H 5.142753 7.242276 2.525486 5.647382 6.241131 41 H 4.189132 4.576778 4.923735 10.699352 4.595934 42 H 7.123954 6.257383 8.281095 14.916245 7.131936 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223694 3.752560 46 H 5.647806 6.985257 2.990134 9.638227 6.683540 47 H 6.642760 7.932544 3.470415 10.546410 7.752802 48 H 6.086723 6.954826 4.179228 11.326937 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214531 4.789568 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394236 8.972027 8.928024 8.919940 9.263371 20 C 7.400215 5.369014 5.282798 4.933538 5.478286 21 C 8.386834 6.411899 6.528333 6.146302 6.769059 22 C 9.268965 7.492013 7.594919 7.344601 7.885189 23 C 9.275347 7.683392 7.629001 7.543365 7.934267 24 C 8.393050 6.839679 6.597896 6.599036 6.872938 25 C 7.414568 5.641186 5.342683 5.237063 5.562506 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715287 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874306 5.925387 34 H 4.414069 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131682 5.747487 5.877018 4.951739 5.671662 37 H 8.625705 6.564948 6.820689 6.312893 7.046775 38 H 10.104070 8.352774 8.556474 8.275314 8.863564 39 H 8.645928 7.296839 6.939024 7.074729 7.214819 40 H 6.869159 5.155128 4.627045 4.613642 4.791249 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491721 7.770021 32 H 6.777427 7.956293 7.073803 8.928100 7.173416 33 H 5.731557 7.623400 7.225591 11.307020 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059195 9.629652 13.924253 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139734 5.008937 9.885368 6.130797 45 H 2.556608 3.927219 3.540230 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083957 47 H 2.690426 4.482099 4.395358 9.435852 5.582046 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077376 9.031161 7.922444 6.712286 27 C 8.698167 9.605363 9.359122 8.136813 7.052806 28 C 10.081416 10.988585 10.717536 9.473044 8.413667 29 C 10.846764 11.853611 11.708623 10.518436 9.377625 30 C 10.332334 11.439336 11.457360 10.361727 9.131682 31 C 8.978980 10.109985 10.189820 9.146866 7.884985 32 H 7.949175 8.401125 8.133642 7.370194 6.859665 33 H 9.105754 10.072913 10.137734 9.239339 8.180757 34 H 5.103193 5.998816 5.846317 4.729865 3.535683 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247644 9.040211 8.662875 7.388800 6.406118 42 H 11.923830 12.919573 12.745510 11.534616 10.415800 43 H 11.065131 12.224331 12.325102 11.275020 10.012258 44 H 7.095295 8.254028 8.567335 7.791136 6.554767 45 H 5.426164 6.526802 6.825726 6.107314 4.917473 46 H 6.440710 7.428298 7.307536 6.150624 4.920052 47 H 6.779492 7.936280 8.091796 7.127103 5.814748 48 H 7.831961 8.934998 8.935015 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616326 6.436191 7.197887 7.207485 33 H 3.174469 3.708085 4.121966 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340730 9.143897 10.514520 11.166444 10.527524 38 H 10.055701 10.629356 12.014944 12.850705 12.390321 39 H 8.144595 8.173935 9.455447 10.593017 10.578310 40 H 5.893393 6.117255 7.455114 8.467753 8.313737 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007327 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990952 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761012 8.544527 5.215983 5.207847 37 H 9.150444 8.404551 9.278486 5.631542 6.818162 38 H 11.044735 9.156209 10.910999 7.022300 8.942664 39 H 9.441111 7.424136 9.518166 5.019128 8.084070 40 H 7.126779 6.495291 7.597694 2.752106 5.630493 41 H 3.369654 5.280615 4.270410 3.172604 4.523829 42 H 3.390749 7.979087 4.876926 6.933497 6.066673 43 H 2.136507 7.995582 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022951 46 H 4.246892 7.426851 6.270549 2.645873 3.063030 47 H 4.426081 8.601689 6.839898 3.874086 2.512168 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312203 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804092 10.085929 7.324314 5.425806 42 H 11.096136 12.249493 13.922050 11.567584 9.485586 43 H 9.734724 11.177365 13.144228 11.543614 9.235715 44 H 6.030636 7.107259 9.061312 8.306255 6.113473 45 H 4.832597 5.528759 7.345086 6.678523 4.606660 46 H 5.807077 6.876322 8.453216 6.377322 4.041514 47 H 5.372207 6.965013 8.864990 7.545781 5.158442 48 H 6.702996 8.111937 9.924033 8.087222 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671763729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2929 2440. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000078 0.000000713 0.000000283 2 9 0.000000314 0.000001096 0.000000683 3 9 -0.000000459 0.000000348 -0.000000118 4 8 -0.000000152 -0.000000061 -0.000000095 5 7 0.000000510 -0.000000052 0.000000280 6 7 0.000000961 -0.000000732 0.000000275 7 7 0.000000899 -0.000000598 0.000000489 8 7 -0.000000210 0.000000091 -0.000000176 9 7 -0.000000451 -0.000002034 -0.000001183 10 6 0.000000941 -0.000000654 0.000000126 11 6 0.000001185 -0.000000019 0.000000406 12 6 0.000000393 0.000000066 0.000000399 13 6 0.000000054 0.000000335 0.000000122 14 6 -0.000000194 0.000000666 0.000000235 15 6 -0.000000622 0.000000798 -0.000000030 16 6 -0.000000176 0.000000513 0.000000031 17 6 -0.000000059 0.000000290 0.000000115 18 6 -0.000000195 -0.000000091 0.000000034 19 6 -0.000000236 -0.000001808 -0.000000859 20 6 -0.000000181 -0.000000487 -0.000000273 21 6 -0.000000029 -0.000000634 -0.000000308 22 6 -0.000000108 -0.000001025 -0.000000517 23 6 -0.000000405 -0.000001242 -0.000000804 24 6 -0.000000452 -0.000001152 -0.000000821 25 6 -0.000000376 -0.000000762 -0.000000552 26 6 -0.000000033 0.000000548 0.000000212 27 6 -0.000000218 0.000000357 0.000000001 28 6 -0.000000242 0.000000503 0.000000110 29 6 -0.000000127 0.000000911 0.000000317 30 6 0.000000084 0.000001102 0.000000497 31 6 0.000000141 0.000000905 0.000000515 32 1 0.000000987 -0.000001148 0.000000106 33 1 0.000000903 0.000000165 0.000000650 34 1 -0.000000170 -0.000000138 -0.000000147 35 1 -0.000000028 0.000000929 0.000000390 36 1 0.000000051 0.000000276 0.000000148 37 1 0.000000138 -0.000000431 -0.000000129 38 1 0.000000043 -0.000001164 -0.000000495 39 1 -0.000000619 -0.000001359 -0.000000946 40 1 -0.000000531 -0.000000620 -0.000000595 41 1 -0.000000337 0.000000057 -0.000000188 42 1 -0.000000156 0.000001043 0.000000363 43 1 0.000000193 0.000001392 0.000000729 44 1 0.000000654 0.000000483 0.000000557 45 1 0.000000533 0.000000049 0.000000379 46 1 -0.000000813 0.000000538 -0.000000245 47 1 -0.000000795 0.000001042 -0.000000012 48 1 -0.000000690 0.000000993 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000610 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 0.000000040 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= -1.00D-11 DEPred=-8.35D-12 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.02130508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 0.00000 0.00000 2.14391 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 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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=-1.095827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979451 6.699205 2 9 0 -1.993401 10.817127 2.790041 3 9 0 2.391265 9.345374 -0.041540 4 8 0 1.083788 8.428270 4.480477 5 7 0 1.110911 11.214488 5.090747 6 7 0 2.125429 10.941173 5.939220 7 7 0 2.681411 12.650982 4.565659 8 7 0 -0.489312 7.380099 6.492296 9 7 0 3.766261 4.199816 11.972364 10 6 0 3.039723 11.827385 5.584464 11 6 0 1.459914 12.231524 4.281600 12 6 0 -0.109712 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344480 4.379647 15 6 0 -1.369693 7.119349 3.455900 16 6 0 -1.475287 7.895655 5.810215 17 6 0 -2.183640 7.277666 8.054279 18 6 0 -0.864019 7.030416 7.772157 19 6 0 2.981160 4.681872 11.262225 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110549 6.362973 10.063671 22 6 0 0.820052 5.787125 10.912869 23 6 0 2.016336 5.273733 10.389946 24 6 0 2.265907 5.345678 9.012303 25 6 0 1.325488 5.920933 8.171952 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188317 9.284865 1.974579 28 6 0 1.302962 9.709544 0.659566 29 6 0 0.339081 10.493226 0.044145 30 6 0 -0.779462 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997217 11.884359 6.085024 33 1 0 0.802053 12.632000 3.522972 34 1 0 0.898582 7.980669 5.330049 35 1 0 -2.210881 8.979385 4.143951 36 1 0 -2.733834 7.070022 8.960852 37 1 0 -1.020626 6.776403 10.485669 38 1 0 0.630886 5.739887 11.979842 39 1 0 3.190855 4.948630 8.607867 40 1 0 1.513980 5.969764 7.105388 41 1 0 1.960976 8.672123 2.421676 42 1 0 0.462190 10.806230 -0.986529 43 1 0 -1.566009 11.471821 0.357066 44 1 0 -0.941695 11.087876 4.836113 45 1 0 -0.251799 10.115163 6.146515 46 1 0 -0.489966 6.497022 3.635542 47 1 0 -2.265048 6.519388 3.637529 48 1 0 -1.371428 7.427331 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927362 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639042 4.246564 4.795749 0.000000 5 N 5.446972 3.884314 5.610104 2.852398 0.000000 6 N 5.938574 5.186278 6.195703 3.086686 1.350502 7 N 7.632989 5.326322 5.677808 4.515633 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384928 9 N 9.349230 12.699511 13.141585 9.011318 10.179055 10 C 7.218838 5.844806 6.183268 4.074119 2.083198 11 C 6.596134 4.018787 5.280797 3.826978 1.345691 12 C 4.088686 3.015402 5.833691 2.422628 1.446306 13 C 4.036799 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715551 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233780 7.162049 2.932703 4.268572 17 C 1.714640 6.346352 9.526146 4.977152 5.927492 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582984 12.242194 7.976692 9.179327 20 C 3.982868 7.642690 9.472004 4.748935 6.060298 21 C 4.699280 8.734433 10.829085 6.071569 7.054016 22 C 6.073835 9.959758 11.624497 6.958511 7.964796 23 C 6.764681 10.225741 11.204228 6.763326 8.012108 24 C 6.297184 9.316384 9.898755 5.606892 7.152311 25 C 4.981850 7.997044 8.962372 4.469021 6.128751 26 C 5.267949 2.374889 3.627073 2.359808 3.018252 27 C 6.424965 3.624380 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931755 2.343705 3.610220 4.799928 4.715110 31 C 5.611384 1.354436 4.068841 3.688089 3.682698 32 H 8.006533 6.919783 6.823512 4.796581 3.125392 33 H 6.777088 3.412552 5.102279 4.320595 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257269 10.605985 6.040930 6.851012 37 H 4.423468 8.746225 11.360579 6.574159 7.303782 38 H 6.770124 10.822093 12.673282 7.979536 8.812565 39 H 7.122447 9.755146 9.735653 5.795082 7.480460 40 H 4.926392 7.377051 7.952544 3.622082 5.632795 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877502 4.504722 2.597775 5.994099 6.125422 43 H 7.374135 2.555514 4.510065 5.769501 5.444250 44 H 4.150795 2.316420 6.159256 3.361929 2.072212 45 H 3.497250 3.846017 6.772768 2.721228 2.044539 46 H 4.208535 4.651720 5.471337 2.630653 5.189885 47 H 3.463558 4.388917 6.572899 3.945769 5.962625 48 H 4.611350 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452417 6.445744 0.000000 9 N 9.194403 11.289747 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975616 0.000000 11 C 2.203547 1.322380 5.676529 11.356734 2.087242 12 C 2.434907 3.603320 3.376462 10.049194 3.473856 13 C 3.298016 4.422622 2.970500 10.011736 4.295824 14 C 4.612069 5.903653 2.477587 10.051341 5.733582 15 C 5.743614 6.945644 3.172186 10.364934 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038447 8.044359 2.306736 7.760533 7.354145 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261083 10.413479 6.486665 1.163211 9.126814 20 C 5.643305 7.882919 2.462904 5.393125 6.869469 21 C 6.555197 8.806943 3.732657 4.832392 7.736104 22 C 7.280481 9.532275 4.877855 3.510303 8.354853 23 C 7.206992 9.422762 5.089865 2.592215 8.190868 24 C 6.385385 8.562287 4.252122 3.510843 7.373018 25 C 5.552279 7.754833 2.871221 4.833503 6.672320 26 C 4.023632 4.382613 4.427037 11.345406 4.659527 27 C 4.397717 4.502640 5.181925 11.509093 4.787837 28 C 5.483440 5.080329 6.531409 12.822026 5.635265 29 C 6.176051 5.530506 7.208082 13.915279 6.306233 30 C 5.916397 5.428749 6.690540 13.790254 6.208792 31 C 4.909154 4.873854 5.366007 12.571997 5.434678 32 H 2.101058 2.151168 6.370492 9.683301 1.081943 33 H 3.232411 2.149312 6.169844 12.299613 3.147114 34 H 3.262028 5.057132 1.907289 8.163258 4.409811 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908582 8.932509 3.350790 7.717417 8.207707 37 H 6.921935 9.124817 4.073546 5.635898 8.125310 38 H 8.110249 10.341083 5.835949 3.493201 9.152102 39 H 6.645854 8.713507 4.891964 3.494518 7.515389 40 H 5.142833 7.242361 2.525492 5.647383 6.241220 41 H 4.189122 4.576789 4.923737 10.699356 4.595933 42 H 7.123944 6.257382 8.281096 14.916249 7.131927 43 H 6.713326 6.094526 7.452685 14.704771 6.976022 44 H 3.262763 3.955167 4.085977 10.978903 4.118081 45 H 2.525170 4.187267 2.767047 9.223701 3.752562 46 H 5.647805 6.985267 2.990129 9.638217 6.683544 47 H 6.642760 7.932548 3.470412 10.546401 7.752804 48 H 6.086718 6.954831 4.179224 11.326929 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969526 2.522581 1.504341 2.481250 17 C 7.214520 4.789558 4.817721 3.915582 4.672544 18 C 6.681032 4.387793 4.270128 3.670766 4.346688 19 C 10.394256 8.972034 8.928027 8.919939 9.263364 20 C 7.400221 5.369014 5.282798 4.933537 5.478283 21 C 8.386811 6.411877 6.528320 6.146298 6.769061 22 C 9.268950 7.491997 7.594909 7.344597 7.885189 23 C 9.275363 7.683396 7.629003 7.543364 7.934261 24 C 8.393096 6.839703 6.597910 6.599037 6.872926 25 C 7.414611 5.641211 5.342699 5.237065 5.562495 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534612 3.622776 3.664313 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090102 4.354547 5.125932 5.093430 30 C 4.372145 4.400193 3.851721 4.424444 4.634140 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858710 3.601441 4.874309 5.925395 34 H 4.414080 2.665862 1.923668 2.470437 3.065841 35 H 4.906128 2.736190 2.168901 1.093366 2.154239 36 H 8.131668 5.747476 5.877014 4.951740 5.671668 37 H 8.625654 6.564907 6.820665 6.312886 7.046781 38 H 10.104037 8.352747 8.556458 8.275310 8.863567 39 H 8.645998 7.296878 6.939048 7.074734 7.214803 40 H 6.869232 5.155175 4.627075 4.613647 4.791230 41 H 4.047186 3.828713 2.726225 3.862670 3.817602 42 H 5.547981 6.138403 5.438438 6.176504 6.056737 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178994 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028536 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764669 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290470 6.763031 27 C 4.872042 7.236138 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967940 12.730929 9.097447 31 C 4.534335 6.862807 6.616149 11.491724 7.770021 32 H 6.777431 7.956292 7.073811 8.928135 7.173431 33 H 5.731555 7.623385 7.225588 11.307037 8.092837 34 H 2.423436 4.173216 3.158106 7.099993 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829008 2.741446 2.729871 4.583054 2.163397 38 H 6.866411 5.069159 4.648098 2.675473 3.408062 39 H 6.187463 5.883542 4.634031 2.675957 3.408616 40 H 3.784475 4.035269 2.687832 4.592447 2.152612 41 H 4.888047 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629651 13.924257 10.616625 43 H 6.521811 8.787462 8.671934 13.627275 9.876284 44 H 3.379922 5.139720 5.008930 9.885373 6.130794 45 H 2.556606 3.927208 3.540225 8.132844 4.485807 46 H 2.766990 4.796162 4.187602 8.573784 5.083952 47 H 2.690427 4.482108 4.395359 9.435844 5.582044 48 H 3.436362 5.706855 5.403198 10.241518 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036409 9.077367 9.031163 7.922457 6.712300 27 C 8.698156 9.605355 9.359124 8.136828 7.052821 28 C 10.081406 10.988576 10.717538 9.473057 8.413681 29 C 10.846753 11.853602 11.708625 10.518449 9.377638 30 C 10.332323 11.439327 11.457362 10.361739 9.131694 31 C 8.978968 10.109976 10.189821 9.146878 7.884997 32 H 7.949156 8.401115 8.133672 7.370262 6.859727 33 H 9.105729 10.072896 10.137747 9.239379 8.180796 34 H 5.103182 5.998807 5.846318 4.729879 3.535700 35 H 6.804417 8.074363 8.403194 7.546278 6.171290 36 H 2.932193 4.252800 5.275707 5.288990 4.291954 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159754 3.411009 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247635 9.040204 8.662878 7.388815 6.406135 42 H 11.923820 12.919565 12.745512 11.534629 10.415813 43 H 11.065119 12.224321 12.325103 11.275032 10.012270 44 H 7.095272 8.254011 8.567338 7.791157 6.554788 45 H 5.426140 6.526784 6.825730 6.107338 4.917498 46 H 6.440712 7.428297 7.307528 6.150609 4.920037 47 H 6.779501 7.936285 8.091789 7.127085 5.814730 48 H 7.831961 8.934996 8.935008 7.822206 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627690 5.616320 6.436181 7.197876 7.207475 33 H 3.174481 3.708104 4.121985 4.109858 3.623783 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220694 37 H 8.340708 9.143876 10.514499 11.166423 10.527502 38 H 10.055685 10.629341 12.014929 12.850690 12.390305 39 H 8.144618 8.173959 9.455471 10.593040 10.578331 40 H 5.893420 6.117284 7.455140 8.467778 8.313760 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653423 4.731947 5.436460 5.219785 47 H 4.007329 4.726415 5.637026 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471664 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040865 4.990965 0.000000 35 H 2.835395 7.123701 4.775457 3.474625 0.000000 36 H 7.860971 8.761009 8.544509 5.215981 5.207847 37 H 9.150421 8.404501 9.278434 5.631522 6.818154 38 H 11.044719 9.156178 10.910966 7.022287 8.942660 39 H 9.441133 7.424237 9.518231 5.019150 8.084076 40 H 7.126803 6.495387 7.597759 2.752142 5.630499 41 H 3.369654 5.280611 4.270431 3.172605 4.523830 42 H 3.390749 7.979075 4.876939 6.933497 6.066671 43 H 2.136507 7.995572 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673820 3.644905 2.556493 45 H 4.109436 4.603040 3.785242 2.558526 3.022954 46 H 4.246895 7.426854 6.270561 2.645870 3.063030 47 H 4.426082 8.601692 6.839902 3.874083 2.512167 48 H 3.062230 7.887434 5.749511 3.741713 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712208 2.456503 0.000000 39 H 6.302924 4.960189 4.306942 0.000000 40 H 4.764162 4.301302 4.959133 2.472259 0.000000 41 H 8.207849 8.804073 10.085915 7.324340 5.425838 42 H 11.096134 12.249473 13.922035 11.567606 9.485610 43 H 9.734720 11.177343 13.144213 11.543634 9.235736 44 H 6.030621 7.107217 9.061284 8.306290 6.113512 45 H 4.832584 5.528714 7.345058 6.678562 4.606707 46 H 5.807082 6.876329 8.453218 6.377302 4.041489 47 H 5.372218 6.965032 8.865001 7.545755 5.158410 48 H 6.703002 8.111941 9.924034 8.087208 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494517 6.390572 6.054329 4.766694 4.410515 47 H 4.896106 6.869989 5.981361 4.904992 4.824704 48 H 3.557334 5.128211 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668899438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3054 2486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000030 0.000000726 0.000000375 2 9 0.000000327 0.000001110 0.000000658 3 9 -0.000000442 0.000000326 -0.000000116 4 8 -0.000000143 -0.000000034 -0.000000119 5 7 0.000000840 -0.000000261 0.000000398 6 7 0.000000570 -0.000000453 0.000000154 7 7 0.000001193 -0.000000474 0.000000324 8 7 -0.000000102 0.000000007 -0.000000002 9 7 -0.000000393 -0.000002076 -0.000001132 10 6 0.000000952 -0.000000878 0.000000255 11 6 0.000000679 -0.000000187 0.000000549 12 6 0.000000616 0.000000281 0.000000331 13 6 0.000000022 0.000000311 0.000000223 14 6 -0.000000173 0.000000618 0.000000129 15 6 -0.000000682 0.000000849 -0.000000016 16 6 -0.000000217 0.000000428 0.000000204 17 6 0.000000006 0.000000281 0.000000064 18 6 -0.000000098 -0.000000019 -0.000000185 19 6 -0.000000397 -0.000001680 -0.000001002 20 6 -0.000000191 -0.000000463 -0.000000400 21 6 -0.000000044 -0.000000653 -0.000000334 22 6 -0.000000143 -0.000001044 -0.000000491 23 6 -0.000000249 -0.000001334 -0.000000742 24 6 -0.000000450 -0.000001126 -0.000000780 25 6 -0.000000454 -0.000000688 -0.000000559 26 6 -0.000000004 0.000000510 0.000000216 27 6 -0.000000209 0.000000319 0.000000038 28 6 -0.000000296 0.000000572 0.000000023 29 6 -0.000000097 0.000000887 0.000000349 30 6 0.000000074 0.000001086 0.000000577 31 6 0.000000081 0.000000933 0.000000407 32 1 0.000001062 -0.000001143 0.000000114 33 1 0.000000928 0.000000223 0.000000612 34 1 -0.000000175 -0.000000135 -0.000000178 35 1 -0.000000031 0.000000953 0.000000396 36 1 -0.000000010 0.000000290 0.000000122 37 1 0.000000130 -0.000000489 -0.000000115 38 1 0.000000013 -0.000001188 -0.000000498 39 1 -0.000000608 -0.000001317 -0.000000953 40 1 -0.000000496 -0.000000605 -0.000000543 41 1 -0.000000339 0.000000039 -0.000000157 42 1 -0.000000157 0.000001042 0.000000370 43 1 0.000000207 0.000001389 0.000000728 44 1 0.000000644 0.000000450 0.000000632 45 1 0.000000538 0.000000056 0.000000300 46 1 -0.000000779 0.000000537 -0.000000225 47 1 -0.000000787 0.000001035 -0.000000016 48 1 -0.000000688 0.000000988 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000037 Search for a local minimum. Step number 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= 4.55D-11 DEPred=-1.10D-11 R=-4.15D+00 Trust test=-4.15D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.85666622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.063063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125431 10.941166 5.939228 7 7 0 2.681435 12.650956 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199837 11.972366 10 6 0 3.039735 11.827365 5.584468 11 6 0 1.459935 12.231508 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379649 15 6 0 -1.369704 7.119356 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681889 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110568 6.362937 10.063666 22 6 0 0.820036 5.787094 10.912865 23 6 0 2.016340 5.273745 10.389948 24 6 0 2.265928 5.345726 9.012310 25 6 0 1.325507 5.920976 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302955 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884335 6.085032 33 1 0 0.802082 12.631983 3.522958 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733841 7.070011 8.960848 37 1 0 -1.020662 6.776332 10.485662 38 1 0 0.630855 5.739827 11.979834 39 1 0 3.190892 4.948711 8.607877 40 1 0 1.514013 5.969834 7.105398 41 1 0 1.960967 8.672115 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087884 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265060 6.519397 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610106 2.852394 0.000000 6 N 5.938579 5.186283 6.195716 3.086688 1.350502 7 N 7.633001 5.326329 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011315 10.179038 10 C 7.218845 5.844812 6.183274 4.074114 2.083198 11 C 6.596148 4.018793 5.280787 3.826966 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932704 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179311 20 C 3.982868 7.642691 9.472002 4.748935 6.060293 21 C 4.699278 8.734446 10.829093 6.071581 7.054037 22 C 6.073834 9.959768 11.624504 6.958521 7.964811 23 C 6.764682 10.225740 11.204225 6.763324 8.012095 24 C 6.297186 9.316373 9.898741 5.606876 7.152272 25 C 4.981852 7.997032 8.962358 4.469003 6.128712 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068842 3.688089 3.682702 32 H 8.006538 6.919789 6.823523 4.796577 3.125392 33 H 6.777106 3.412559 5.102257 4.320580 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746248 11.360597 6.574181 7.303828 38 H 6.770122 10.822109 12.673296 7.979552 8.812594 39 H 7.122450 9.755127 9.735629 5.795057 7.480400 40 H 4.926396 7.377030 7.952518 3.622047 5.632729 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150811 2.316421 6.159255 3.361929 2.072212 45 H 3.497261 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463547 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194380 11.289715 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975584 0.000000 11 C 2.203547 1.322380 5.676522 11.356712 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038449 8.044367 2.306736 7.760535 7.354148 18 C 5.252660 7.378511 1.378669 6.862472 6.560185 19 C 8.261062 10.413451 6.486665 1.163211 9.126785 20 C 5.643295 7.882909 2.462903 5.393126 6.869456 21 C 6.555216 8.806964 3.732660 4.832392 7.736123 22 C 7.280493 9.532288 4.877857 3.510303 8.354864 23 C 7.206974 9.422739 5.089866 2.592215 8.190843 24 C 6.385336 8.562230 4.252119 3.510844 7.372959 25 C 5.552231 7.754780 2.871217 4.833503 6.672264 26 C 4.023640 4.382610 4.427036 11.345403 4.659531 27 C 4.397728 4.502633 5.181923 11.509089 4.787841 28 C 5.483452 5.080324 6.531408 12.822022 5.635272 29 C 6.176062 5.530507 7.208081 13.915275 6.306242 30 C 5.916406 5.428753 6.690540 13.790251 6.208800 31 C 4.909162 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370479 9.683262 1.081943 33 H 3.232411 2.149312 6.169839 12.299594 3.147114 34 H 3.262024 5.057119 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932519 3.350790 7.717420 8.207712 37 H 6.921979 9.124869 4.073552 5.635897 8.125358 38 H 8.110277 10.341115 5.835952 3.493201 9.152132 39 H 6.645782 8.713421 4.891960 3.494518 7.515300 40 H 5.142755 7.242277 2.525486 5.647382 6.241132 41 H 4.189133 4.576778 4.923734 10.699352 4.595934 42 H 7.123955 6.257383 8.281095 14.916245 7.131936 43 H 6.713335 6.094533 7.452685 14.704768 6.976031 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985257 2.990133 9.638226 6.683539 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086723 6.954826 4.179228 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789567 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394235 8.972027 8.928024 8.919940 9.263371 20 C 7.400215 5.369014 5.282797 4.933538 5.478286 21 C 8.386833 6.411898 6.528332 6.146302 6.769059 22 C 9.268965 7.492013 7.594919 7.344600 7.885188 23 C 9.275346 7.683392 7.629001 7.543365 7.934267 24 C 8.393050 6.839680 6.597896 6.599035 6.872937 25 C 7.414568 5.641186 5.342683 5.237063 5.562506 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715287 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874307 5.925387 34 H 4.414068 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747486 5.877017 4.951739 5.671662 37 H 8.625704 6.564947 6.820688 6.312893 7.046775 38 H 10.104068 8.352773 8.556473 8.275314 8.863564 39 H 8.645928 7.296839 6.939025 7.074729 7.214818 40 H 6.869160 5.155129 4.627046 4.613642 4.791248 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452350 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486911 3.718375 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745298 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491721 7.770021 32 H 6.777427 7.956292 7.073802 8.928099 7.173415 33 H 5.731557 7.623399 7.225591 11.307020 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829012 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675958 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139734 5.008937 9.885368 6.130797 45 H 2.556608 3.927218 3.540229 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582045 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922444 6.712286 27 C 8.698166 9.605363 9.359122 8.136813 7.052806 28 C 10.081416 10.988584 10.717536 9.473044 8.413667 29 C 10.846764 11.853611 11.708623 10.518436 9.377625 30 C 10.332334 11.439336 11.457360 10.361727 9.131682 31 C 8.978980 10.109985 10.189819 9.146866 7.884985 32 H 7.949173 8.401123 8.133641 7.370194 6.859665 33 H 9.105753 10.072912 10.137734 9.239339 8.180757 34 H 5.103192 5.998815 5.846317 4.729865 3.535683 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040211 8.662874 7.388800 6.406118 42 H 11.923830 12.919573 12.745509 11.534616 10.415800 43 H 11.065131 12.224331 12.325102 11.275020 10.012258 44 H 7.095294 8.254027 8.567335 7.791136 6.554767 45 H 5.426163 6.526801 6.825726 6.107314 4.917473 46 H 6.440710 7.428297 7.307536 6.150623 4.920051 47 H 6.779492 7.936280 8.091795 7.127102 5.814748 48 H 7.831961 8.934998 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616327 6.436191 7.197888 7.207486 33 H 3.174469 3.708085 4.121965 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033385 9.220698 37 H 8.340730 9.143896 10.514519 11.166444 10.527524 38 H 10.055700 10.629355 12.014943 12.850705 12.390320 39 H 8.144595 8.173935 9.455447 10.593017 10.578310 40 H 5.893393 6.117256 7.455114 8.467754 8.313737 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040855 4.990952 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860975 8.761011 8.544527 5.215982 5.207847 37 H 9.150444 8.404549 9.278485 5.631541 6.818162 38 H 11.044734 9.156207 10.910998 7.022300 8.942664 39 H 9.441112 7.424137 9.518167 5.019128 8.084070 40 H 7.126780 6.495292 7.597694 2.752106 5.630493 41 H 3.369654 5.280616 4.270410 3.172604 4.523829 42 H 3.390749 7.979087 4.876926 6.933497 6.066673 43 H 2.136507 7.995583 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426850 6.270549 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312203 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804091 10.085928 7.324314 5.425806 42 H 11.096136 12.249493 13.922049 11.567584 9.485586 43 H 9.734724 11.177365 13.144228 11.543614 9.235715 44 H 6.030635 7.107258 9.061311 8.306255 6.113474 45 H 4.832596 5.528758 7.345086 6.678524 4.606661 46 H 5.807077 6.876322 8.453216 6.377322 4.041514 47 H 5.372208 6.965014 8.864990 7.545781 5.158441 48 H 6.702997 8.111937 9.924033 8.087221 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671911096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3144 1530. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000009 0.000000737 0.000000256 2 9 0.000000316 0.000001098 0.000000681 3 9 -0.000000456 0.000000347 -0.000000124 4 8 -0.000000175 -0.000000054 -0.000000094 5 7 0.000000671 -0.000000003 0.000000322 6 7 0.000000860 -0.000000689 0.000000157 7 7 0.000000919 -0.000000463 0.000000371 8 7 -0.000000291 0.000000084 -0.000000080 9 7 -0.000000411 -0.000002058 -0.000001147 10 6 0.000000931 -0.000000817 0.000000289 11 6 0.000001021 -0.000000145 0.000000426 12 6 0.000000424 0.000000111 0.000000415 13 6 0.000000072 0.000000363 0.000000108 14 6 -0.000000198 0.000000679 0.000000202 15 6 -0.000000610 0.000000784 -0.000000036 16 6 -0.000000061 0.000000481 0.000000060 17 6 -0.000000002 0.000000264 0.000000145 18 6 -0.000000130 -0.000000072 -0.000000081 19 6 -0.000000371 -0.000001729 -0.000000978 20 6 -0.000000206 -0.000000484 -0.000000271 21 6 -0.000000012 -0.000000642 -0.000000308 22 6 -0.000000050 -0.000001055 -0.000000532 23 6 -0.000000361 -0.000001265 -0.000000763 24 6 -0.000000464 -0.000001150 -0.000000769 25 6 -0.000000370 -0.000000770 -0.000000532 26 6 -0.000000029 0.000000540 0.000000213 27 6 -0.000000241 0.000000364 0.000000019 28 6 -0.000000229 0.000000486 0.000000132 29 6 -0.000000133 0.000000919 0.000000304 30 6 0.000000073 0.000001109 0.000000495 31 6 0.000000161 0.000000882 0.000000540 32 1 0.000001027 -0.000001124 0.000000107 33 1 0.000000937 0.000000166 0.000000658 34 1 -0.000000164 -0.000000139 -0.000000150 35 1 -0.000000042 0.000000931 0.000000389 36 1 0.000000042 0.000000272 0.000000159 37 1 0.000000123 -0.000000437 -0.000000127 38 1 0.000000032 -0.000001171 -0.000000514 39 1 -0.000000629 -0.000001338 -0.000000945 40 1 -0.000000529 -0.000000607 -0.000000592 41 1 -0.000000338 0.000000060 -0.000000197 42 1 -0.000000155 0.000001044 0.000000358 43 1 0.000000192 0.000001394 0.000000727 44 1 0.000000653 0.000000470 0.000000554 45 1 0.000000527 0.000000048 0.000000365 46 1 -0.000000821 0.000000542 -0.000000246 47 1 -0.000000802 0.000001041 -0.000000008 48 1 -0.000000691 0.000000996 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000025 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= -1.00D-11 DEPred=-1.06D-11 R= 9.41D-01 Trust test= 9.41D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.17718338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 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0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.877654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979450 6.699205 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391260 9.345369 -0.041543 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110914 11.214487 5.090746 6 7 0 2.125431 10.941171 5.939222 7 7 0 2.681420 12.650973 4.565655 8 7 0 -0.489313 7.380102 6.492298 9 7 0 3.766263 4.199822 11.972365 10 6 0 3.039727 11.827379 5.584464 11 6 0 1.459922 12.231519 4.281597 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681877 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110557 6.362957 10.063669 22 6 0 0.820044 5.787110 10.912868 23 6 0 2.016337 5.273736 10.389947 24 6 0 2.265915 5.345697 9.012307 25 6 0 1.325496 5.920951 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974577 28 6 0 1.302959 9.709541 0.659564 29 6 0 0.339078 10.493225 0.044144 30 6 0 -0.779464 10.860587 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997221 11.884352 6.085025 33 1 0 0.802063 12.631995 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979389 4.143954 36 1 0 -2.733836 7.070018 8.960851 37 1 0 -1.020641 6.776373 10.485666 38 1 0 0.630872 5.739860 11.979839 39 1 0 3.190870 4.948662 8.607872 40 1 0 1.513994 5.969793 7.105393 41 1 0 1.960973 8.672120 2.421674 42 1 0 0.462187 10.806227 -0.986530 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941692 11.087879 4.836113 45 1 0 -0.251798 10.115164 6.146514 46 1 0 -0.489970 6.497024 3.635542 47 1 0 -2.265052 6.519392 3.637531 48 1 0 -1.371432 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884315 5.610105 2.852397 0.000000 6 N 5.938577 5.186279 6.195708 3.086687 1.350502 7 N 7.632993 5.326323 5.677806 4.515630 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141586 9.011318 10.179051 10 C 7.218841 5.844807 6.183271 4.074117 2.083198 11 C 6.596139 4.018788 5.280794 3.826974 1.345691 12 C 4.088691 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734438 10.829089 6.071575 7.054027 22 C 6.073834 9.959763 11.624501 6.958516 7.964805 23 C 6.764681 10.225741 11.204229 6.763326 8.012105 24 C 6.297185 9.316380 9.898751 5.606886 7.152297 25 C 4.981851 7.997039 8.962367 4.469014 6.128737 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715111 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006536 6.919784 6.823516 4.796580 3.125392 33 H 6.777094 3.412554 5.102272 4.320590 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851017 37 H 4.423467 8.746235 11.360587 6.574169 7.303803 38 H 6.770123 10.822100 12.673290 7.979544 8.812580 39 H 7.122448 9.755139 9.735645 5.795073 7.480437 40 H 4.926394 7.377043 7.952534 3.622068 5.632769 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150800 2.316419 6.159256 3.361929 2.072212 45 H 3.497254 3.846016 6.772768 2.721228 2.044539 46 H 4.208532 4.651719 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572897 3.945770 5.962625 48 H 4.611347 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452414 6.445741 0.000000 9 N 9.194398 11.289739 7.632513 0.000000 10 C 1.321800 1.358184 5.749483 9.975609 0.000000 11 C 2.203547 1.322380 5.676527 11.356729 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970500 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172187 10.364936 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038449 8.044363 2.306736 7.760534 7.354147 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261078 10.413473 6.486665 1.163211 9.126807 20 C 5.643303 7.882918 2.462904 5.393125 6.869466 21 C 6.555208 8.806954 3.732658 4.832392 7.736115 22 C 7.280490 9.532284 4.877856 3.510303 8.354862 23 C 7.206988 9.422757 5.089865 2.592215 8.190862 24 C 6.385368 8.562267 4.252121 3.510843 7.372998 25 C 5.552262 7.754814 2.871219 4.833503 6.672300 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502638 5.181924 11.509093 4.787839 28 C 5.483444 5.080328 6.531409 12.822026 5.635268 29 C 6.176055 5.530507 7.208082 13.915279 6.306236 30 C 5.916400 5.428750 6.690540 13.790254 6.208794 31 C 4.909157 4.873854 5.366007 12.571997 5.434680 32 H 2.101058 2.151169 6.370489 9.683291 1.081943 33 H 3.232411 2.149312 6.169843 12.299609 3.147114 34 H 3.262027 5.057128 1.907289 8.163258 4.409808 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932514 3.350790 7.717418 8.207710 37 H 6.921956 9.124841 4.073548 5.635898 8.125333 38 H 8.110265 10.341100 5.835950 3.493201 9.152119 39 H 6.645827 8.713476 4.891963 3.494518 7.515356 40 H 5.142802 7.242329 2.525489 5.647383 6.241186 41 H 4.189126 4.576786 4.923737 10.699356 4.595934 42 H 7.123948 6.257383 8.281096 14.916249 7.131930 43 H 6.713329 6.094528 7.452685 14.704771 6.976025 44 H 3.262762 3.955168 4.085977 10.978902 4.118081 45 H 2.525168 4.187267 2.767046 9.223700 3.752561 46 H 5.647805 6.985264 2.990130 9.638220 6.683542 47 H 6.642760 7.932546 3.470413 10.546403 7.752804 48 H 6.086720 6.954829 4.179225 11.326931 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214525 4.789562 4.817723 3.915582 4.672542 18 C 6.681033 4.387795 4.270129 3.670766 4.346688 19 C 10.394251 8.972033 8.928027 8.919939 9.263366 20 C 7.400220 5.369015 5.282798 4.933538 5.478284 21 C 8.386822 6.411887 6.528326 6.146300 6.769060 22 C 9.268959 7.492005 7.594914 7.344599 7.885188 23 C 9.275359 7.683396 7.629003 7.543365 7.934262 24 C 8.393080 6.839695 6.597905 6.599037 6.872930 25 C 7.414596 5.641201 5.342693 5.237064 5.562499 26 C 3.319224 2.518462 1.525002 2.538021 2.997936 27 C 3.752185 3.588007 2.534612 3.622775 3.664312 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601439 4.874308 5.925392 34 H 4.414076 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747480 5.877015 4.951739 5.671665 37 H 8.625676 6.564925 6.820676 6.312889 7.046778 38 H 10.104053 8.352759 8.556465 8.275312 8.863565 39 H 8.645973 7.296863 6.939039 7.074732 7.214809 40 H 6.869204 5.155156 4.627064 4.613645 4.791237 41 H 4.047182 3.828714 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875443 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956294 7.073809 8.928127 7.173428 33 H 5.731556 7.623391 7.225590 11.307033 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139725 5.008933 9.885372 6.130795 45 H 2.556606 3.927212 3.540227 8.132844 4.485808 46 H 2.766990 4.796160 4.187602 8.573787 5.083953 47 H 2.690426 4.482104 4.395358 9.435846 5.582044 48 H 3.436362 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036414 9.077371 9.031163 7.922452 6.712295 27 C 8.698161 9.605359 9.359124 8.136823 7.052816 28 C 10.081411 10.988581 10.717539 9.473053 8.413676 29 C 10.846758 11.853607 11.708625 10.518445 9.377634 30 C 10.332328 11.439331 11.457362 10.361735 9.131690 31 C 8.978974 10.109980 10.189821 9.146874 7.884993 32 H 7.949167 8.401123 8.133665 7.370239 6.859705 33 H 9.105740 10.072905 10.137744 9.239365 8.180782 34 H 5.103187 5.998811 5.846319 4.729874 3.535694 35 H 6.804418 8.074364 8.403194 7.546276 6.171288 36 H 2.932190 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247640 9.040208 8.662878 7.388810 6.406129 42 H 11.923825 12.919569 12.745512 11.534625 10.415809 43 H 11.065124 12.224326 12.325103 11.275027 10.012265 44 H 7.095282 8.254018 8.567338 7.791149 6.554780 45 H 5.426151 6.526793 6.825730 6.107329 4.917489 46 H 6.440710 7.428296 7.307530 6.150614 4.920042 47 H 6.779496 7.936282 8.091790 7.127091 5.814737 48 H 7.831961 8.934996 8.935010 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616322 6.436185 7.197880 7.207479 33 H 3.174477 3.708098 4.121978 4.109853 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340717 9.143886 10.514508 11.166432 10.527511 38 H 10.055693 10.629348 12.014936 12.850697 12.390312 39 H 8.144610 8.173950 9.455463 10.593032 10.578323 40 H 5.893409 6.117273 7.455130 8.467769 8.313751 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324186 3.653421 4.731945 5.436458 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471666 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040862 4.990960 0.000000 35 H 2.835395 7.123701 4.775457 3.474625 0.000000 36 H 7.860972 8.761011 8.544516 5.215982 5.207847 37 H 9.150431 8.404525 9.278456 5.631531 6.818157 38 H 11.044726 9.156196 10.910982 7.022293 8.942662 39 H 9.441125 7.424201 9.518207 5.019142 8.084074 40 H 7.126794 6.495350 7.597734 2.752128 5.630497 41 H 3.369654 5.280613 4.270424 3.172605 4.523829 42 H 3.390749 7.979079 4.876935 6.933497 6.066671 43 H 2.136507 7.995575 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556493 45 H 4.109436 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270557 2.645871 3.063030 47 H 4.426082 8.601691 6.839900 3.874084 2.512167 48 H 3.062229 7.887435 5.749508 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804081 10.085922 7.324331 5.425826 42 H 11.096135 12.249481 13.922042 11.567598 9.485601 43 H 9.734721 11.177352 13.144220 11.543627 9.235728 44 H 6.030626 7.107234 9.061296 8.306276 6.113497 45 H 4.832589 5.528733 7.345071 6.678547 4.606688 46 H 5.807080 6.876325 8.453217 6.377309 4.041499 47 H 5.372213 6.965023 8.864995 7.545765 5.158422 48 H 6.703000 8.111939 9.924033 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494515 6.390570 6.054327 4.766694 4.410515 47 H 4.896104 6.869988 5.981361 4.904993 4.824704 48 H 3.557333 5.128209 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669363354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3152 1521. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000014 0.000000721 0.000000345 2 9 0.000000315 0.000001113 0.000000664 3 9 -0.000000452 0.000000333 -0.000000115 4 8 -0.000000137 -0.000000038 -0.000000130 5 7 0.000000763 -0.000000239 0.000000365 6 7 0.000000663 -0.000000490 0.000000172 7 7 0.000001131 -0.000000498 0.000000352 8 7 -0.000000154 0.000000050 -0.000000084 9 7 -0.000000382 -0.000002077 -0.000001123 10 6 0.000000955 -0.000000840 0.000000244 11 6 0.000000812 -0.000000142 0.000000540 12 6 0.000000541 0.000000226 0.000000354 13 6 0.000000017 0.000000324 0.000000196 14 6 -0.000000183 0.000000652 0.000000161 15 6 -0.000000659 0.000000828 -0.000000013 16 6 -0.000000155 0.000000418 0.000000167 17 6 -0.000000048 0.000000277 0.000000098 18 6 -0.000000126 -0.000000016 -0.000000163 19 6 -0.000000527 -0.000001613 -0.000001116 20 6 -0.000000191 -0.000000474 -0.000000359 21 6 -0.000000042 -0.000000664 -0.000000259 22 6 -0.000000020 -0.000001099 -0.000000544 23 6 -0.000000222 -0.000001347 -0.000000699 24 6 -0.000000463 -0.000001139 -0.000000658 25 6 -0.000000372 -0.000000731 -0.000000564 26 6 -0.000000013 0.000000517 0.000000234 27 6 -0.000000211 0.000000328 0.000000028 28 6 -0.000000273 0.000000548 0.000000048 29 6 -0.000000110 0.000000898 0.000000342 30 6 0.000000082 0.000001090 0.000000546 31 6 0.000000100 0.000000921 0.000000437 32 1 0.000001039 -0.000001139 0.000000101 33 1 0.000000918 0.000000206 0.000000608 34 1 -0.000000165 -0.000000142 -0.000000163 35 1 -0.000000037 0.000000943 0.000000396 36 1 0.000000009 0.000000287 0.000000130 37 1 0.000000118 -0.000000473 -0.000000124 38 1 0.000000003 -0.000001179 -0.000000520 39 1 -0.000000629 -0.000001305 -0.000000960 40 1 -0.000000510 -0.000000593 -0.000000573 41 1 -0.000000331 0.000000040 -0.000000167 42 1 -0.000000156 0.000001040 0.000000371 43 1 0.000000205 0.000001388 0.000000731 44 1 0.000000643 0.000000463 0.000000607 45 1 0.000000542 0.000000053 0.000000318 46 1 -0.000000792 0.000000539 -0.000000231 47 1 -0.000000791 0.000001039 -0.000000012 48 1 -0.000000689 0.000000994 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000032 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= -7.73D-12 DEPred=-3.88D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.14601196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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-0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55477 -0.00000 0.00000 -0.00001 -0.00001 -1.55477 D15 2.58225 -0.00000 0.00000 -0.00001 -0.00001 2.58224 D16 0.54377 -0.00000 0.00000 -0.00001 -0.00001 0.54376 D17 1.55441 -0.00000 0.00000 -0.00001 -0.00001 1.55440 D18 -0.59176 -0.00000 0.00000 -0.00001 -0.00001 -0.59177 D19 -2.63024 -0.00000 0.00000 -0.00001 -0.00001 -2.63025 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-8.226240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979443 6.699204 2 9 0 -1.993399 10.817138 2.790044 3 9 0 2.391251 9.345358 -0.041546 4 8 0 1.083783 8.428268 4.480475 5 7 0 1.110922 11.214481 5.090746 6 7 0 2.125433 10.941165 5.939228 7 7 0 2.681441 12.650952 4.565650 8 7 0 -0.489315 7.380107 6.492300 9 7 0 3.766271 4.199840 11.972367 10 6 0 3.039738 11.827362 5.584466 11 6 0 1.459940 12.231505 4.281590 12 6 0 -0.109707 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369707 7.119358 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681891 11.262227 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110574 6.362925 10.063665 22 6 0 0.820030 5.787083 10.912864 23 6 0 2.016341 5.273746 10.389949 24 6 0 2.265934 5.345739 9.012312 25 6 0 1.325512 5.920988 8.171960 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188309 9.284858 1.974576 28 6 0 1.302953 9.709535 0.659562 29 6 0 0.339074 10.493222 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997231 11.884332 6.085030 33 1 0 0.802087 12.631980 3.522954 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979397 4.143959 36 1 0 -2.733842 7.070007 8.960847 37 1 0 -1.020673 6.776310 10.485660 38 1 0 0.630845 5.739807 11.979832 39 1 0 3.190903 4.948734 8.607881 40 1 0 1.514023 5.969855 7.105402 41 1 0 1.960965 8.672113 2.421672 42 1 0 0.462182 10.806224 -0.986531 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941686 11.087885 4.836112 45 1 0 -0.251796 10.115167 6.146514 46 1 0 -0.489981 6.497028 3.635540 47 1 0 -2.265063 6.519400 3.637534 48 1 0 -1.371445 7.427341 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446987 3.884318 5.610106 2.852394 0.000000 6 N 5.938582 5.186283 6.195718 3.086689 1.350502 7 N 7.633005 5.326329 5.677800 4.515619 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179036 10 C 7.218848 5.844812 6.183276 4.074113 2.083198 11 C 6.596153 4.018793 5.280785 3.826964 1.345691 12 C 4.088702 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268573 17 C 1.714640 6.346359 9.526145 4.977155 5.927503 18 C 2.543228 6.358949 8.775520 4.072238 5.347597 19 C 8.188873 11.582981 12.242190 7.976690 9.179310 20 C 3.982868 7.642692 9.472002 4.748936 6.060294 21 C 4.699278 8.734450 10.829097 6.071586 7.054047 22 C 6.073834 9.959771 11.624507 6.958524 7.964818 23 C 6.764682 10.225740 11.204226 6.763324 8.012095 24 C 6.297187 9.316370 9.898738 5.606873 7.152263 25 C 4.981853 7.997029 8.962354 4.468999 6.128702 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611390 1.354436 4.068842 3.688089 3.682702 32 H 8.006541 6.919789 6.823525 4.796577 3.125392 33 H 6.777111 3.412559 5.102253 4.320577 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040934 6.851026 37 H 4.423466 8.746256 11.360603 6.574188 7.303845 38 H 6.770122 10.822114 12.673301 7.979557 8.812606 39 H 7.122451 9.755121 9.735623 5.795050 7.480384 40 H 4.926398 7.377024 7.952510 3.622036 5.632711 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150815 2.316420 6.159255 3.361929 2.072212 45 H 3.497265 3.846016 6.772769 2.721229 2.044538 46 H 4.208526 4.651718 5.471329 2.630653 5.189883 47 H 3.463544 4.388917 6.572895 3.945770 5.962625 48 H 4.611341 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445733 0.000000 9 N 9.194378 11.289713 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975581 0.000000 11 C 2.203547 1.322380 5.676521 11.356709 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970499 10.011732 4.295823 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743616 6.945637 3.172191 10.364943 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038452 8.044371 2.306736 7.760535 7.354151 18 C 5.252661 7.378512 1.378669 6.862472 6.560187 19 C 8.261060 10.413449 6.486665 1.163211 9.126782 20 C 5.643295 7.882909 2.462904 5.393125 6.869456 21 C 6.555226 8.806975 3.732661 4.832392 7.736134 22 C 7.280501 9.532297 4.877858 3.510302 8.354873 23 C 7.206972 9.422737 5.089866 2.592215 8.190842 24 C 6.385325 8.562219 4.252119 3.510843 7.372947 25 C 5.552219 7.754768 2.871216 4.833503 6.672252 26 C 4.023641 4.382609 4.427036 11.345403 4.659531 27 C 4.397730 4.502632 5.181923 11.509089 4.787842 28 C 5.483454 5.080323 6.531408 12.822022 5.635273 29 C 6.176063 5.530506 7.208081 13.915275 6.306243 30 C 5.916407 5.428752 6.690540 13.790251 6.208801 31 C 4.909162 4.873857 5.366007 12.571994 5.434685 32 H 2.101058 2.151169 6.370478 9.683258 1.081943 33 H 3.232411 2.149312 6.169838 12.299591 3.147114 34 H 3.262024 5.057117 1.907288 8.163255 4.409800 35 H 5.086765 6.131312 3.322083 10.947809 6.144511 36 H 6.908589 8.932525 3.350790 7.717421 8.207716 37 H 6.921997 9.124888 4.073554 5.635897 8.125378 38 H 8.110291 10.341130 5.835953 3.493201 9.152147 39 H 6.645763 8.713400 4.891959 3.494518 7.515279 40 H 5.142733 7.242255 2.525484 5.647382 6.241109 41 H 4.189135 4.576776 4.923734 10.699352 4.595935 42 H 7.123957 6.257383 8.281095 14.916245 7.131937 43 H 6.713335 6.094533 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767045 9.223694 3.752560 46 H 5.647807 6.985255 2.990135 9.638228 6.683539 47 H 6.642760 7.932542 3.470416 10.546411 7.752802 48 H 6.086724 6.954825 4.179229 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789570 4.817726 3.915581 4.672538 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394233 8.972027 8.928024 8.919940 9.263372 20 C 7.400215 5.369015 5.282798 4.933538 5.478286 21 C 8.386843 6.411906 6.528337 6.146303 6.769058 22 C 9.268973 7.492019 7.594922 7.344602 7.885188 23 C 9.275345 7.683392 7.629001 7.543365 7.934268 24 C 8.393040 6.839673 6.597893 6.599035 6.872940 25 C 7.414558 5.641179 5.342679 5.237062 5.562509 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622775 3.664309 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715286 5.090103 4.354547 5.125932 5.093427 30 C 4.372145 4.400193 3.851721 4.424444 4.634137 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601432 4.874306 5.925385 34 H 4.414066 2.665861 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131686 5.747490 5.877019 4.951739 5.671660 37 H 8.625721 6.564960 6.820696 6.312896 7.046773 38 H 10.104082 8.352782 8.556479 8.275316 8.863563 39 H 8.645911 7.296828 6.939018 7.074728 7.214823 40 H 6.869140 5.155116 4.627037 4.613640 4.791254 41 H 4.047171 3.828714 2.726224 3.862668 3.817599 42 H 5.547977 6.138404 5.438438 6.176504 6.056733 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777427 7.956295 7.073803 8.928096 7.173415 33 H 5.731558 7.623403 7.225593 11.307018 8.092834 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379929 5.139737 5.008938 9.885367 6.130798 45 H 2.556608 3.927222 3.540231 8.132838 4.485809 46 H 2.766990 4.796157 4.187603 8.573795 5.083957 47 H 2.690425 4.482097 4.395357 9.435853 5.582046 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031161 7.922440 6.712283 27 C 8.698170 9.605366 9.359122 8.136810 7.052802 28 C 10.081420 10.988588 10.717536 9.473040 8.413663 29 C 10.846768 11.853614 11.708623 10.518433 9.377622 30 C 10.332338 11.439339 11.457360 10.361724 9.131679 31 C 8.978984 10.109988 10.189820 9.146863 7.884981 32 H 7.949184 8.401133 8.133639 7.370181 6.859652 33 H 9.105762 10.072920 10.137733 9.239329 8.180748 34 H 5.103197 5.998819 5.846317 4.729862 3.535679 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932185 4.252796 5.275711 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388796 6.406114 42 H 11.923833 12.919576 12.745510 11.534613 10.415797 43 H 11.065135 12.224334 12.325102 11.275017 10.012255 44 H 7.095302 8.254033 8.567335 7.791130 6.554761 45 H 5.426172 6.526808 6.825726 6.107308 4.917466 46 H 6.440709 7.428297 7.307538 6.150627 4.920056 47 H 6.779489 7.936278 8.091797 7.127107 5.814752 48 H 7.831960 8.934997 8.935016 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616328 6.436193 7.197889 7.207487 33 H 3.174466 3.708081 4.121961 4.109841 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340737 9.143903 10.514526 11.166451 10.527531 38 H 10.055706 10.629361 12.014948 12.850710 12.390326 39 H 8.144589 8.173928 9.455441 10.593012 10.578304 40 H 5.893385 6.117247 7.455107 8.467747 8.313731 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637023 5.956951 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990950 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860976 8.761015 8.544532 5.215983 5.207847 37 H 9.150451 8.404569 9.278502 5.631548 6.818164 38 H 11.044740 9.156223 10.911011 7.022305 8.942666 39 H 9.441106 7.424113 9.518151 5.019122 8.084068 40 H 7.126773 6.495268 7.597677 2.752096 5.630491 41 H 3.369654 5.280617 4.270406 3.172604 4.523829 42 H 3.390749 7.979089 4.876923 6.933497 6.066673 43 H 2.136507 7.995584 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022951 46 H 4.246891 7.426851 6.270546 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512168 48 H 3.062227 7.887437 5.749499 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312198 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302935 4.960188 4.306941 0.000000 40 H 4.764176 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804098 10.085934 7.324308 5.425798 42 H 11.096136 12.249500 13.922055 11.567578 9.485580 43 H 9.734725 11.177372 13.144233 11.543608 9.235709 44 H 6.030639 7.107271 9.061320 8.306245 6.113462 45 H 4.832600 5.528772 7.345096 6.678513 4.606647 46 H 5.807075 6.876320 8.453215 6.377327 4.041521 47 H 5.372205 6.965008 8.864986 7.545788 5.158450 48 H 6.702995 8.111936 9.924032 8.087225 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410516 47 H 4.896102 6.869987 5.981360 4.904995 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671882230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000014 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2034 1027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000014 0.000000732 0.000000278 2 9 0.000000308 0.000001099 0.000000687 3 9 -0.000000459 0.000000348 -0.000000121 4 8 -0.000000155 -0.000000059 -0.000000095 5 7 0.000000633 -0.000000099 0.000000357 6 7 0.000000845 -0.000000664 0.000000141 7 7 0.000001004 -0.000000512 0.000000466 8 7 -0.000000282 0.000000100 -0.000000134 9 7 -0.000000444 -0.000002035 -0.000001177 10 6 0.000000940 -0.000000740 0.000000213 11 6 0.000001023 -0.000000122 0.000000437 12 6 0.000000431 0.000000132 0.000000419 13 6 0.000000042 0.000000346 0.000000114 14 6 -0.000000196 0.000000694 0.000000213 15 6 -0.000000614 0.000000788 -0.000000033 16 6 -0.000000017 0.000000451 0.000000093 17 6 -0.000000044 0.000000269 0.000000141 18 6 -0.000000150 -0.000000063 -0.000000083 19 6 -0.000000253 -0.000001802 -0.000000869 20 6 -0.000000184 -0.000000498 -0.000000244 21 6 -0.000000053 -0.000000622 -0.000000326 22 6 -0.000000121 -0.000001025 -0.000000517 23 6 -0.000000360 -0.000001267 -0.000000768 24 6 -0.000000457 -0.000001142 -0.000000843 25 6 -0.000000388 -0.000000753 -0.000000572 26 6 -0.000000050 0.000000550 0.000000222 27 6 -0.000000227 0.000000361 0.000000008 28 6 -0.000000232 0.000000495 0.000000121 29 6 -0.000000140 0.000000921 0.000000315 30 6 0.000000088 0.000001103 0.000000489 31 6 0.000000169 0.000000883 0.000000524 32 1 0.000001008 -0.000001133 0.000000102 33 1 0.000000902 0.000000180 0.000000623 34 1 -0.000000171 -0.000000139 -0.000000149 35 1 -0.000000041 0.000000929 0.000000386 36 1 0.000000055 0.000000277 0.000000148 37 1 0.000000139 -0.000000438 -0.000000132 38 1 0.000000034 -0.000001169 -0.000000488 39 1 -0.000000613 -0.000001352 -0.000000951 40 1 -0.000000535 -0.000000611 -0.000000581 41 1 -0.000000332 0.000000056 -0.000000194 42 1 -0.000000155 0.000001042 0.000000362 43 1 0.000000193 0.000001392 0.000000731 44 1 0.000000650 0.000000473 0.000000549 45 1 0.000000533 0.000000047 0.000000357 46 1 -0.000000818 0.000000539 -0.000000245 47 1 -0.000000801 0.000001042 -0.000000008 48 1 -0.000000691 0.000000996 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000028 Search for a local minimum. Step number 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= 9.09D-13 DEPred=-8.23D-12 R=-1.11D-01 Trust test=-1.11D-01 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.57398703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 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D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000017 0.000004 NO Predicted change in Energy=-5.812243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083786 8.428270 4.480476 5 7 0 1.110916 11.214485 5.090747 6 7 0 2.125432 10.941170 5.939223 7 7 0 2.681424 12.650970 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972366 10 6 0 3.039729 11.827376 5.584465 11 6 0 1.459925 12.231516 4.281596 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895658 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016338 5.273738 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884348 6.085026 33 1 0 0.802067 12.631992 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070015 8.960850 37 1 0 -1.020647 6.776363 10.485665 38 1 0 0.630867 5.739852 11.979838 39 1 0 3.190876 4.948675 8.607874 40 1 0 1.513999 5.969804 7.105395 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265054 6.519393 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884316 5.610105 2.852396 0.000000 6 N 5.938578 5.186280 6.195710 3.086687 1.350502 7 N 7.632996 5.326325 5.677806 4.515628 2.192191 8 N 2.556053 5.270877 7.406148 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179048 10 C 7.218842 5.844808 6.183272 4.074117 2.083198 11 C 6.596142 4.018790 5.280793 3.826973 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179320 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624502 6.958517 7.964806 23 C 6.764682 10.225741 11.204228 6.763326 8.012103 24 C 6.297185 9.316378 9.898749 5.606884 7.152291 25 C 4.981852 7.997037 8.962365 4.469012 6.128730 26 C 5.267951 2.374889 3.627073 2.359808 3.018254 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682700 32 H 8.006537 6.919786 6.823519 4.796579 3.125392 33 H 6.777098 3.412555 5.102269 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746238 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735641 5.795069 7.480428 40 H 4.926394 7.377039 7.952530 3.622063 5.632759 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189884 47 H 3.463552 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194393 11.289734 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975603 0.000000 11 C 2.203547 1.322380 5.676525 11.356725 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038449 8.044365 2.306736 7.760534 7.354148 18 C 5.252663 7.378514 1.378669 6.862472 6.560190 19 C 8.261075 10.413468 6.486665 1.163211 9.126802 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555211 8.806957 3.732658 4.832392 7.736117 22 C 7.280491 9.532285 4.877856 3.510303 8.354863 23 C 7.206985 9.422753 5.089866 2.592215 8.190858 24 C 6.385360 8.562259 4.252120 3.510843 7.372988 25 C 5.552254 7.754805 2.871219 4.833503 6.672291 26 C 4.023636 4.382612 4.427037 11.345405 4.659529 27 C 4.397722 4.502637 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822026 5.635270 29 C 6.176057 5.530508 7.208082 13.915278 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909158 4.873856 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370486 9.683284 1.081943 33 H 3.232411 2.149312 6.169842 12.299605 3.147114 34 H 3.262026 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932516 3.350790 7.717418 8.207711 37 H 6.921962 9.124848 4.073549 5.635898 8.125340 38 H 8.110269 10.341104 5.835951 3.493201 9.152123 39 H 6.645816 8.713462 4.891962 3.494518 7.515342 40 H 5.142790 7.242316 2.525489 5.647382 6.241172 41 H 4.189128 4.576785 4.923736 10.699356 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094530 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985263 2.990131 9.638222 6.683542 47 H 6.642760 7.932546 3.470413 10.546405 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789563 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394247 8.972032 8.928026 8.919939 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597903 6.599037 6.872932 25 C 7.414589 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925391 34 H 4.414074 2.665861 1.923668 2.470437 3.065842 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747482 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645962 7.296857 6.939035 7.074731 7.214812 40 H 6.869193 5.155149 4.627059 4.613644 4.791240 41 H 4.047180 3.828714 2.726224 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091295 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616151 11.491723 7.770021 32 H 6.777429 7.956294 7.073808 8.928120 7.173425 33 H 5.731556 7.623393 7.225590 11.307030 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924256 10.616625 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573788 5.083954 47 H 2.690426 4.482103 4.395358 9.435847 5.582044 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031162 7.922450 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052814 28 C 10.081413 10.988582 10.717538 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332329 11.439333 11.457362 10.361733 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949169 8.401124 8.133659 7.370228 6.859695 33 H 9.105744 10.072907 10.137742 9.239359 8.180776 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040209 8.662878 7.388808 6.406127 42 H 11.923826 12.919570 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095286 8.254021 8.567338 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935011 7.822211 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197883 7.207481 33 H 3.174475 3.708095 4.121976 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514511 11.166435 10.527515 38 H 10.055695 10.629350 12.014938 12.850700 12.390314 39 H 8.144606 8.173947 9.455459 10.593029 10.578320 40 H 5.893405 6.117269 7.455126 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040860 4.990958 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761012 8.544519 5.215982 5.207847 37 H 9.150434 8.404532 9.278464 5.631533 6.818158 38 H 11.044728 9.156199 10.910986 7.022295 8.942663 39 H 9.441122 7.424185 9.518197 5.019138 8.084073 40 H 7.126790 6.495336 7.597724 2.752122 5.630496 41 H 3.369654 5.280614 4.270421 3.172605 4.523829 42 H 3.390749 7.979082 4.876934 6.933497 6.066671 43 H 2.136507 7.995578 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246893 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302929 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804084 10.085924 7.324328 5.425821 42 H 11.096135 12.249484 13.922044 11.567595 9.485597 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030630 7.107241 9.061301 8.306271 6.113491 45 H 4.832592 5.528740 7.345075 6.678541 4.606681 46 H 5.807079 6.876325 8.453217 6.377313 4.041503 47 H 5.372212 6.965021 8.864994 7.545769 5.158427 48 H 6.702999 8.111938 9.924033 8.087215 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669604664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000012 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000067 0.000000734 0.000000352 2 9 0.000000317 0.000001112 0.000000665 3 9 -0.000000446 0.000000331 -0.000000117 4 8 -0.000000145 -0.000000038 -0.000000123 5 7 0.000000871 -0.000000249 0.000000414 6 7 0.000000566 -0.000000465 0.000000108 7 7 0.000001186 -0.000000447 0.000000326 8 7 -0.000000181 0.000000031 -0.000000008 9 7 -0.000000427 -0.000002051 -0.000001164 10 6 0.000000955 -0.000000888 0.000000285 11 6 0.000000678 -0.000000203 0.000000544 12 6 0.000000586 0.000000280 0.000000355 13 6 0.000000014 0.000000315 0.000000197 14 6 -0.000000179 0.000000649 0.000000130 15 6 -0.000000666 0.000000833 -0.000000017 16 6 -0.000000101 0.000000401 0.000000195 17 6 -0.000000000 0.000000267 0.000000097 18 6 -0.000000083 -0.000000009 -0.000000221 19 6 -0.000000291 -0.000001754 -0.000000903 20 6 -0.000000202 -0.000000471 -0.000000368 21 6 -0.000000047 -0.000000649 -0.000000333 22 6 -0.000000164 -0.000001034 -0.000000492 23 6 -0.000000305 -0.000001298 -0.000000781 24 6 -0.000000451 -0.000001121 -0.000000820 25 6 -0.000000443 -0.000000698 -0.000000561 26 6 -0.000000014 0.000000516 0.000000231 27 6 -0.000000215 0.000000327 0.000000035 28 6 -0.000000279 0.000000554 0.000000045 29 6 -0.000000108 0.000000898 0.000000342 30 6 0.000000079 0.000001091 0.000000555 31 6 0.000000105 0.000000915 0.000000431 32 1 0.000001060 -0.000001133 0.000000108 33 1 0.000000932 0.000000215 0.000000611 34 1 -0.000000169 -0.000000139 -0.000000172 35 1 -0.000000041 0.000000949 0.000000395 36 1 0.000000001 0.000000287 0.000000128 37 1 0.000000131 -0.000000483 -0.000000115 38 1 0.000000019 -0.000001191 -0.000000490 39 1 -0.000000600 -0.000001323 -0.000000949 40 1 -0.000000500 -0.000000602 -0.000000550 41 1 -0.000000334 0.000000040 -0.000000166 42 1 -0.000000156 0.000001041 0.000000370 43 1 0.000000205 0.000001389 0.000000730 44 1 0.000000642 0.000000451 0.000000614 45 1 0.000000536 0.000000052 0.000000306 46 1 -0.000000787 0.000000538 -0.000000229 47 1 -0.000000792 0.000001038 -0.000000012 48 1 -0.000000688 0.000000993 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 Search for a local minimum. Step number 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= 1.64D-11 DEPred=-5.81D-12 R=-2.82D+00 Trust test=-2.82D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.13443094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 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0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 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0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-7.753336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993399 10.817139 2.790044 3 9 0 2.391250 9.345357 -0.041547 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110923 11.214480 5.090747 6 7 0 2.125434 10.941163 5.939229 7 7 0 2.681444 12.650948 4.565650 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766272 4.199843 11.972368 10 6 0 3.039740 11.827359 5.584468 11 6 0 1.459943 12.231503 4.281590 12 6 0 -0.109706 10.439035 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369709 7.119359 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277654 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981168 4.681894 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110576 6.362921 10.063665 22 6 0 0.820028 5.787080 10.912864 23 6 0 2.016341 5.273748 10.389949 24 6 0 2.265937 5.345745 9.012313 25 6 0 1.325515 5.920994 8.171961 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188307 9.284858 1.974575 28 6 0 1.302951 9.709534 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997232 11.884327 6.085032 33 1 0 0.802092 12.631978 3.522953 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210885 8.979398 4.143960 36 1 0 -2.733843 7.070005 8.960847 37 1 0 -1.020677 6.776303 10.485659 38 1 0 0.630841 5.739800 11.979831 39 1 0 3.190908 4.948744 8.607883 40 1 0 1.514028 5.969864 7.105403 41 1 0 1.960964 8.672112 2.421671 42 1 0 0.462181 10.806224 -0.986532 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941684 11.087887 4.836112 45 1 0 -0.251796 10.115168 6.146514 46 1 0 -0.489983 6.497029 3.635539 47 1 0 -2.265065 6.519401 3.637535 48 1 0 -1.371447 7.427342 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446988 3.884319 5.610107 2.852393 0.000000 6 N 5.938583 5.186283 6.195720 3.086688 1.350502 7 N 7.633007 5.326331 5.677800 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141582 9.011315 10.179034 10 C 7.218849 5.844813 6.183278 4.074112 2.083198 11 C 6.596155 4.018795 5.280785 3.826963 1.345691 12 C 4.088704 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715541 3.808666 5.597502 2.963547 5.059276 16 C 1.737234 4.233784 7.162047 2.932704 4.268572 17 C 1.714640 6.346360 9.526145 4.977155 5.927504 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242191 7.976690 9.179307 20 C 3.982868 7.642692 9.472002 4.748936 6.060293 21 C 4.699278 8.734451 10.829098 6.071587 7.054048 22 C 6.073834 9.959772 11.624508 6.958526 7.964819 23 C 6.764683 10.225740 11.204226 6.763325 8.012093 24 C 6.297187 9.316369 9.898737 5.606871 7.152258 25 C 4.981853 7.997028 8.962353 4.468997 6.128697 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715116 31 C 5.611391 1.354436 4.068842 3.688089 3.682703 32 H 8.006542 6.919791 6.823528 4.796576 3.125392 33 H 6.777114 3.412560 5.102251 4.320576 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851028 37 H 4.423465 8.746258 11.360606 6.574191 7.303850 38 H 6.770121 10.822116 12.673303 7.979559 8.812609 39 H 7.122451 9.755119 9.735620 5.795047 7.480377 40 H 4.926398 7.377021 7.952508 3.622032 5.632702 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444256 44 H 4.150819 2.316420 6.159255 3.361929 2.072212 45 H 3.497267 3.846015 6.772769 2.721230 2.044538 46 H 4.208525 4.651717 5.471329 2.630654 5.189882 47 H 3.463542 4.388917 6.572894 3.945770 5.962625 48 H 4.611340 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445731 0.000000 9 N 9.194374 11.289708 7.632513 0.000000 10 C 1.321800 1.358184 5.749472 9.975576 0.000000 11 C 2.203547 1.322380 5.676519 11.356706 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970498 10.011733 4.295823 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743616 6.945636 3.172191 10.364944 6.792591 16 C 4.717727 6.437403 1.305059 8.894107 5.991221 17 C 6.038452 8.044372 2.306735 7.760535 7.354151 18 C 5.252660 7.378511 1.378669 6.862473 6.560185 19 C 8.261056 10.413444 6.486665 1.163211 9.126777 20 C 5.643293 7.882907 2.462904 5.393126 6.869453 21 C 6.555227 8.806976 3.732661 4.832392 7.736134 22 C 7.280501 9.532297 4.877858 3.510303 8.354873 23 C 7.206969 9.422733 5.089866 2.592215 8.190837 24 C 6.385318 8.562211 4.252119 3.510844 7.372938 25 C 5.552212 7.754760 2.871216 4.833503 6.672244 26 C 4.023642 4.382609 4.427036 11.345403 4.659532 27 C 4.397731 4.502632 5.181923 11.509090 4.787843 28 C 5.483456 5.080324 6.531408 12.822022 5.635275 29 C 6.176065 5.530508 7.208081 13.915275 6.306245 30 C 5.916408 5.428754 6.690540 13.790251 6.208803 31 C 4.909164 4.873858 5.366007 12.571994 5.434686 32 H 2.101058 2.151169 6.370475 9.683252 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262023 5.057115 1.907288 8.163256 4.409798 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908590 8.932526 3.350790 7.717421 8.207717 37 H 6.922001 9.124893 4.073554 5.635897 8.125382 38 H 8.110293 10.341132 5.835954 3.493201 9.152149 39 H 6.645753 8.713389 4.891959 3.494518 7.515267 40 H 5.142723 7.242244 2.525483 5.647382 6.241097 41 H 4.189136 4.576776 4.923734 10.699353 4.595936 42 H 7.123959 6.257385 8.281095 14.916245 7.131940 43 H 6.713337 6.094536 7.452685 14.704768 6.976034 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985255 2.990136 9.638231 6.683538 47 H 6.642760 7.932542 3.470417 10.546413 7.752801 48 H 6.086724 6.954825 4.179229 11.326940 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214536 4.789572 4.817727 3.915581 4.672537 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394230 8.972026 8.928024 8.919940 9.263374 20 C 7.400214 5.369015 5.282798 4.933538 5.478287 21 C 8.386845 6.411908 6.528338 6.146304 6.769058 22 C 9.268973 7.492020 7.594923 7.344602 7.885188 23 C 9.275342 7.683391 7.629001 7.543366 7.934269 24 C 8.393034 6.839670 6.597891 6.599035 6.872942 25 C 7.414552 5.641176 5.342678 5.237062 5.562510 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601431 4.874306 5.925385 34 H 4.414065 2.665860 1.923667 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131688 5.747492 5.877019 4.951738 5.671659 37 H 8.625726 6.564965 6.820699 6.312896 7.046772 38 H 10.104084 8.352785 8.556481 8.275316 8.863563 39 H 8.645902 7.296824 6.939016 7.074728 7.214825 40 H 6.869131 5.155110 4.627034 4.613640 4.791256 41 H 4.047170 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701135 5.099706 5.346521 44 H 2.717198 1.091096 2.189653 2.811295 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452422 2.425325 25 C 4.161929 3.764119 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777426 7.956295 7.073801 8.928090 7.173412 33 H 5.731558 7.623405 7.225593 11.307015 8.092834 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940737 37 H 4.829014 2.741436 2.729872 4.583053 2.163398 38 H 6.866414 5.069153 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379930 5.139740 5.008940 9.885367 6.130798 45 H 2.556609 3.927224 3.540232 8.132838 4.485809 46 H 2.766990 4.796156 4.187603 8.573797 5.083958 47 H 2.690425 4.482096 4.395357 9.435854 5.582046 48 H 3.436361 5.706849 5.403199 10.241529 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077380 9.031161 7.922439 6.712281 27 C 8.698171 9.605368 9.359122 8.136809 7.052801 28 C 10.081421 10.988589 10.717536 9.473039 8.413662 29 C 10.846769 11.853615 11.708623 10.518432 9.377621 30 C 10.332339 11.439340 11.457360 10.361723 9.131677 31 C 8.978985 10.109989 10.189820 9.146861 7.884980 32 H 7.949184 8.401132 8.133634 7.370171 6.859642 33 H 9.105764 10.072921 10.137731 9.239324 8.180743 34 H 5.103198 5.998820 5.846317 4.729861 3.535677 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932184 4.252795 5.275711 5.289000 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247649 9.040216 8.662875 7.388795 6.406113 42 H 11.923835 12.919577 12.745510 11.534612 10.415796 43 H 11.065136 12.224335 12.325102 11.275016 10.012254 44 H 7.095305 8.254035 8.567335 7.791128 6.554759 45 H 5.426174 6.526810 6.825726 6.107305 4.917463 46 H 6.440709 7.428298 7.307539 6.150630 4.920058 47 H 6.779488 7.936278 8.091798 7.127110 5.814755 48 H 7.831960 8.934998 8.935017 7.822220 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436196 7.197892 7.207489 33 H 3.174466 3.708080 4.121960 4.109840 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340739 9.143906 10.514528 11.166453 10.527533 38 H 10.055708 10.629363 12.014950 12.850712 12.390327 39 H 8.144587 8.173926 9.455439 10.593009 10.578302 40 H 5.893382 6.117245 7.455104 8.467744 8.313728 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731939 5.436453 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040853 4.990948 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860977 8.761015 8.544534 5.215984 5.207847 37 H 9.150454 8.404573 9.278507 5.631550 6.818165 38 H 11.044741 9.156225 10.911014 7.022307 8.942666 39 H 9.441104 7.424099 9.518143 5.019119 8.084068 40 H 7.126770 6.495255 7.597669 2.752092 5.630490 41 H 3.369654 5.280618 4.270404 3.172604 4.523829 42 H 3.390749 7.979092 4.876923 6.933497 6.066673 43 H 2.136507 7.995586 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673829 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246891 7.426850 6.270545 2.645875 3.063030 47 H 4.426081 8.601689 6.839896 3.874087 2.512168 48 H 3.062226 7.887437 5.749499 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312196 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306942 0.000000 40 H 4.764177 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804100 10.085936 7.324305 5.425795 42 H 11.096136 12.249502 13.922057 11.567576 9.485577 43 H 9.734726 11.177374 13.144235 11.543606 9.235707 44 H 6.030642 7.107276 9.061324 8.306242 6.113458 45 H 4.832602 5.528777 7.345099 6.678509 4.606642 46 H 5.807074 6.876320 8.453215 6.377330 4.041524 47 H 5.372203 6.965006 8.864985 7.545791 5.158454 48 H 6.702994 8.111936 9.924032 8.087227 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494510 6.390565 6.054324 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128207 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671921563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2450 2235. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3110 758. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000022 0.000000725 0.000000272 2 9 0.000000309 0.000001099 0.000000685 3 9 -0.000000459 0.000000349 -0.000000120 4 8 -0.000000155 -0.000000059 -0.000000098 5 7 0.000000608 -0.000000069 0.000000317 6 7 0.000000890 -0.000000700 0.000000207 7 7 0.000000938 -0.000000550 0.000000464 8 7 -0.000000274 0.000000101 -0.000000150 9 7 -0.000000426 -0.000002047 -0.000001161 10 6 0.000000946 -0.000000706 0.000000183 11 6 0.000001088 -0.000000064 0.000000419 12 6 0.000000400 0.000000101 0.000000412 13 6 0.000000041 0.000000332 0.000000108 14 6 -0.000000195 0.000000691 0.000000220 15 6 -0.000000616 0.000000790 -0.000000030 16 6 -0.000000064 0.000000478 0.000000043 17 6 -0.000000049 0.000000272 0.000000140 18 6 -0.000000159 -0.000000076 -0.000000026 19 6 -0.000000332 -0.000001754 -0.000000941 20 6 -0.000000183 -0.000000498 -0.000000247 21 6 -0.000000026 -0.000000635 -0.000000318 22 6 -0.000000075 -0.000001046 -0.000000531 23 6 -0.000000366 -0.000001263 -0.000000774 24 6 -0.000000455 -0.000001152 -0.000000784 25 6 -0.000000381 -0.000000761 -0.000000544 26 6 -0.000000038 0.000000550 0.000000221 27 6 -0.000000227 0.000000362 0.000000008 28 6 -0.000000231 0.000000492 0.000000125 29 6 -0.000000132 0.000000919 0.000000311 30 6 0.000000082 0.000001106 0.000000490 31 6 0.000000159 0.000000886 0.000000529 32 1 0.000000998 -0.000001138 0.000000101 33 1 0.000000913 0.000000166 0.000000644 34 1 -0.000000166 -0.000000138 -0.000000148 35 1 -0.000000037 0.000000928 0.000000390 36 1 0.000000053 0.000000276 0.000000149 37 1 0.000000136 -0.000000434 -0.000000128 38 1 0.000000038 -0.000001165 -0.000000502 39 1 -0.000000625 -0.000001351 -0.000000947 40 1 -0.000000531 -0.000000615 -0.000000595 41 1 -0.000000334 0.000000057 -0.000000194 42 1 -0.000000155 0.000001043 0.000000361 43 1 0.000000192 0.000001392 0.000000730 44 1 0.000000650 0.000000478 0.000000550 45 1 0.000000532 0.000000046 0.000000372 46 1 -0.000000816 0.000000539 -0.000000246 47 1 -0.000000798 0.000001044 -0.000000009 48 1 -0.000000690 0.000000996 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000609 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 0.000000032 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= -5.32D-11 DEPred=-7.75D-12 R= 6.86D+00 Trust test= 6.86D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.07901899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 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-0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55477 0.00000 0.00000 0.00001 0.00001 -1.55477 D15 2.58224 0.00000 0.00000 0.00001 0.00001 2.58225 D16 0.54376 0.00000 0.00000 0.00001 0.00001 0.54377 D17 1.55440 0.00000 0.00000 0.00001 0.00001 1.55441 D18 -0.59177 0.00000 0.00000 0.00001 0.00001 -0.59176 D19 -2.63025 0.00000 0.00000 0.00001 0.00001 -2.63024 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92937 0.00000 0.00000 0.00000 0.00000 0.92938 D31 3.04389 0.00000 0.00000 0.00000 0.00000 3.04390 D32 -1.12514 0.00000 0.00000 0.00000 0.00000 -1.12513 D33 3.05776 0.00000 0.00000 0.00000 0.00000 3.05776 D34 -1.11090 0.00000 0.00000 0.00000 0.00000 -1.11090 D35 1.00325 -0.00000 0.00000 0.00000 0.00000 1.00325 D36 -1.13861 0.00000 0.00000 0.00000 0.00000 -1.13861 D37 0.97591 -0.00000 0.00000 0.00000 0.00000 0.97591 D38 3.09006 -0.00000 0.00000 0.00000 0.00000 3.09006 D39 -1.05801 -0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11581 -0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02639 -0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08106 0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D49 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D50 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 D51 -1.05709 0.00000 0.00000 -0.00000 -0.00000 -1.05709 D52 -2.10966 -0.00000 0.00000 -0.00000 -0.00000 -2.10966 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00836 -0.00000 0.00000 0.00000 0.00000 1.00836 D55 3.10323 -0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08733 -0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76928 D66 1.34383 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-0.00000 0.00000 0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-7.755504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214485 5.090746 6 7 0 2.125432 10.941169 5.939222 7 7 0 2.681424 12.650970 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972366 10 6 0 3.039730 11.827376 5.584465 11 6 0 1.459925 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016338 5.273738 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884348 6.085026 33 1 0 0.802067 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070014 8.960850 37 1 0 -1.020647 6.776363 10.485665 38 1 0 0.630867 5.739852 11.979838 39 1 0 3.190876 4.948675 8.607874 40 1 0 1.514000 5.969804 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186280 6.195709 3.086687 1.350502 7 N 7.632996 5.326325 5.677807 4.515628 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179048 10 C 7.218843 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018790 5.280793 3.826973 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188873 11.582983 12.242195 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763326 8.012103 24 C 6.297185 9.316378 9.898750 5.606884 7.152291 25 C 4.981851 7.997037 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823518 4.796579 3.125392 33 H 6.777098 3.412555 5.102270 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746238 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735642 5.795069 7.480428 40 H 4.926394 7.377039 7.952531 3.622063 5.632759 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194394 11.289734 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975603 0.000000 11 C 2.203547 1.322380 5.676525 11.356725 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038450 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261075 10.413468 6.486665 1.163211 9.126803 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555211 8.806957 3.732658 4.832392 7.736118 22 C 7.280491 9.532286 4.877856 3.510303 8.354863 23 C 7.206985 9.422753 5.089866 2.592215 8.190858 24 C 6.385360 8.562259 4.252120 3.510843 7.372988 25 C 5.552254 7.754806 2.871219 4.833503 6.672292 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370486 9.683285 1.081943 33 H 3.232411 2.149312 6.169841 12.299606 3.147114 34 H 3.262026 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207712 37 H 6.921963 9.124848 4.073549 5.635898 8.125340 38 H 8.110269 10.341105 5.835951 3.493201 9.152123 39 H 6.645815 8.713462 4.891962 3.494518 7.515342 40 H 5.142790 7.242316 2.525489 5.647383 6.241172 41 H 4.189127 4.576785 4.923737 10.699356 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094530 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985263 2.990132 9.638222 6.683542 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394248 8.972032 8.928026 8.919940 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597903 6.599037 6.872933 25 C 7.414589 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275313 8.863565 39 H 8.645962 7.296857 6.939036 7.074732 7.214812 40 H 6.869193 5.155149 4.627059 4.613644 4.791241 41 H 4.047181 3.828714 2.726225 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616151 11.491724 7.770021 32 H 6.777430 7.956295 7.073808 8.928121 7.173425 33 H 5.731556 7.623394 7.225591 11.307030 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616625 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139729 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052814 28 C 10.081413 10.988582 10.717539 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949170 8.401124 8.133660 7.370228 6.859695 33 H 9.105744 10.072907 10.137742 9.239359 8.180776 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406127 42 H 11.923826 12.919570 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567337 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107325 4.917485 46 H 6.440711 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197882 7.207480 33 H 3.174476 3.708096 4.121977 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514511 11.166435 10.527515 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144606 8.173947 9.455460 10.593029 10.578320 40 H 5.893406 6.117269 7.455127 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040860 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761013 8.544520 5.215982 5.207847 37 H 9.150434 8.404532 9.278464 5.631534 6.818158 38 H 11.044728 9.156200 10.910986 7.022295 8.942663 39 H 9.441122 7.424185 9.518198 5.019139 8.084073 40 H 7.126790 6.495336 7.597724 2.752123 5.630496 41 H 3.369654 5.280614 4.270422 3.172605 4.523830 42 H 3.390749 7.979082 4.876934 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246893 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085925 7.324328 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485597 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030630 7.107241 9.061301 8.306271 6.113491 45 H 4.832592 5.528740 7.345075 6.678541 4.606681 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545770 5.158428 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669376800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2129 321. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000009 0.000000715 0.000000373 2 9 0.000000316 0.000001111 0.000000666 3 9 -0.000000447 0.000000332 -0.000000113 4 8 -0.000000127 -0.000000041 -0.000000124 5 7 0.000000756 -0.000000289 0.000000383 6 7 0.000000636 -0.000000496 0.000000198 7 7 0.000001174 -0.000000551 0.000000418 8 7 -0.000000114 0.000000042 -0.000000100 9 7 -0.000000410 -0.000002062 -0.000001148 10 6 0.000000965 -0.000000763 0.000000159 11 6 0.000000793 -0.000000106 0.000000529 12 6 0.000000565 0.000000248 0.000000342 13 6 -0.000000003 0.000000291 0.000000206 14 6 -0.000000174 0.000000639 0.000000159 15 6 -0.000000676 0.000000845 -0.000000012 16 6 -0.000000194 0.000000426 0.000000175 17 6 -0.000000060 0.000000291 0.000000072 18 6 -0.000000141 -0.000000021 -0.000000132 19 6 -0.000000399 -0.000001685 -0.000001001 20 6 -0.000000178 -0.000000474 -0.000000373 21 6 -0.000000058 -0.000000651 -0.000000283 22 6 -0.000000103 -0.000001059 -0.000000509 23 6 -0.000000250 -0.000001335 -0.000000735 24 6 -0.000000449 -0.000001137 -0.000000741 25 6 -0.000000406 -0.000000711 -0.000000582 26 6 -0.000000015 0.000000521 0.000000229 27 6 -0.000000199 0.000000322 0.000000024 28 6 -0.000000289 0.000000567 0.000000030 29 6 -0.000000102 0.000000891 0.000000351 30 6 0.000000085 0.000001086 0.000000558 31 6 0.000000091 0.000000931 0.000000413 32 1 0.000001030 -0.000001152 0.000000107 33 1 0.000000908 0.000000214 0.000000605 34 1 -0.000000173 -0.000000138 -0.000000170 35 1 -0.000000029 0.000000947 0.000000396 36 1 0.000000007 0.000000289 0.000000122 37 1 0.000000132 -0.000000472 -0.000000120 38 1 0.000000015 -0.000001175 -0.000000502 39 1 -0.000000619 -0.000001325 -0.000000959 40 1 -0.000000508 -0.000000608 -0.000000562 41 1 -0.000000333 0.000000039 -0.000000160 42 1 -0.000000157 0.000001041 0.000000373 43 1 0.000000205 0.000001387 0.000000731 44 1 0.000000642 0.000000460 0.000000617 45 1 0.000000541 0.000000053 0.000000317 46 1 -0.000000781 0.000000535 -0.000000229 47 1 -0.000000785 0.000001038 -0.000000016 48 1 -0.000000687 0.000000990 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000022 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= 2.50D-11 DEPred=-7.76D-12 R=-3.22D+00 Trust test=-3.22D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.83837156D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.890838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979443 6.699204 2 9 0 -1.993400 10.817136 2.790043 3 9 0 2.391254 9.345362 -0.041545 4 8 0 1.083784 8.428268 4.480475 5 7 0 1.110920 11.214481 5.090747 6 7 0 2.125432 10.941165 5.939228 7 7 0 2.681437 12.650955 4.565653 8 7 0 -0.489314 7.380106 6.492299 9 7 0 3.766271 4.199839 11.972367 10 6 0 3.039736 11.827364 5.584468 11 6 0 1.459937 12.231507 4.281593 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379650 15 6 0 -1.369705 7.119356 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183646 7.277656 8.054276 18 6 0 -0.864022 7.030414 7.772157 19 6 0 2.981167 4.681890 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110569 6.362934 10.063666 22 6 0 0.820034 5.787092 10.912865 23 6 0 2.016340 5.273745 10.389948 24 6 0 2.265930 5.345729 9.012311 25 6 0 1.325508 5.920979 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302954 9.709537 0.659562 29 6 0 0.339075 10.493224 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099959 32 1 0 3.997228 11.884333 6.085032 33 1 0 0.802083 12.631983 3.522958 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210885 8.979395 4.143958 36 1 0 -2.733841 7.070008 8.960848 37 1 0 -1.020665 6.776328 10.485661 38 1 0 0.630853 5.739823 11.979833 39 1 0 3.190895 4.948717 8.607879 40 1 0 1.514016 5.969839 7.105399 41 1 0 1.960967 8.672115 2.421673 42 1 0 0.462184 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941687 11.087884 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489979 6.497027 3.635539 47 1 0 -2.265062 6.519398 3.637533 48 1 0 -1.371443 7.427340 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446985 3.884318 5.610106 2.852394 0.000000 6 N 5.938581 5.186283 6.195716 3.086688 1.350502 7 N 7.633003 5.326329 5.677802 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179037 10 C 7.218846 5.844812 6.183275 4.074114 2.083198 11 C 6.596150 4.018794 5.280787 3.826966 1.345691 12 C 4.088700 3.015403 5.833691 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715543 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927501 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582982 12.242191 7.976690 9.179310 20 C 3.982868 7.642691 9.472002 4.748935 6.060293 21 C 4.699279 8.734446 10.829094 6.071582 7.054039 22 C 6.073834 9.959769 11.624505 6.958522 7.964812 23 C 6.764682 10.225740 11.204226 6.763324 8.012095 24 C 6.297186 9.316372 9.898741 5.606876 7.152269 25 C 4.981853 7.997032 8.962357 4.469002 6.128709 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715115 31 C 5.611390 1.354436 4.068841 3.688089 3.682702 32 H 8.006539 6.919790 6.823524 4.796577 3.125392 33 H 6.777108 3.412559 5.102257 4.320580 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851024 37 H 4.423466 8.746250 11.360598 6.574183 7.303832 38 H 6.770122 10.822110 12.673297 7.979553 8.812597 39 H 7.122450 9.755126 9.735628 5.795055 7.480396 40 H 4.926396 7.377029 7.952516 3.622044 5.632724 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150814 2.316420 6.159255 3.361929 2.072212 45 H 3.497263 3.846016 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471331 2.630653 5.189883 47 H 3.463545 4.388917 6.572896 3.945770 5.962625 48 H 4.611342 3.467548 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445733 0.000000 9 N 9.194378 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975582 0.000000 11 C 2.203547 1.322380 5.676521 11.356710 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612068 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364942 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038450 8.044368 2.306736 7.760535 7.354149 18 C 5.252660 7.378511 1.378669 6.862472 6.560185 19 C 8.261060 10.413450 6.486665 1.163211 9.126783 20 C 5.643294 7.882908 2.462904 5.393126 6.869455 21 C 6.555218 8.806966 3.732660 4.832392 7.736125 22 C 7.280494 9.532289 4.877858 3.510303 8.354865 23 C 7.206972 9.422738 5.089866 2.592215 8.190842 24 C 6.385333 8.562227 4.252119 3.510843 7.372955 25 C 5.552227 7.754776 2.871217 4.833503 6.672261 26 C 4.023640 4.382610 4.427036 11.345403 4.659531 27 C 4.397728 4.502633 5.181923 11.509090 4.787842 28 C 5.483452 5.080325 6.531408 12.822022 5.635273 29 C 6.176062 5.530508 7.208081 13.915275 6.306243 30 C 5.916406 5.428754 6.690540 13.790251 6.208801 31 C 4.909162 4.873858 5.366007 12.571994 5.434685 32 H 2.101058 2.151168 6.370478 9.683260 1.081943 33 H 3.232411 2.149312 6.169838 12.299593 3.147114 34 H 3.262024 5.057118 1.907288 8.163256 4.409800 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932521 3.350790 7.717420 8.207714 37 H 6.921983 9.124872 4.073552 5.635897 8.125362 38 H 8.110280 10.341117 5.835952 3.493201 9.152135 39 H 6.645776 8.713415 4.891960 3.494518 7.515294 40 H 5.142749 7.242271 2.525485 5.647382 6.241126 41 H 4.189133 4.576778 4.923735 10.699352 4.595935 42 H 7.123955 6.257384 8.281095 14.916245 7.131937 43 H 6.713335 6.094534 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223694 3.752560 46 H 5.647806 6.985257 2.990134 9.638228 6.683540 47 H 6.642760 7.932544 3.470416 10.546411 7.752802 48 H 6.086723 6.954827 4.179228 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481250 17 C 7.214532 4.789569 4.817725 3.915581 4.672539 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394234 8.972027 8.928024 8.919940 9.263372 20 C 7.400214 5.369014 5.282798 4.933538 5.478286 21 C 8.386835 6.411900 6.528333 6.146302 6.769059 22 C 9.268966 7.492014 7.594920 7.344601 7.885189 23 C 9.275345 7.683392 7.629001 7.543365 7.934268 24 C 8.393048 6.839678 6.597896 6.599036 6.872939 25 C 7.414565 5.641184 5.342682 5.237063 5.562507 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874307 5.925387 34 H 4.414068 2.665861 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131683 5.747488 5.877018 4.951739 5.671661 37 H 8.625707 6.564950 6.820690 6.312894 7.046774 38 H 10.104071 8.352775 8.556475 8.275315 8.863564 39 H 8.645924 7.296837 6.939023 7.074729 7.214820 40 H 6.869155 5.155126 4.627044 4.613642 4.791250 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056734 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091290 4.227324 2.788577 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247911 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616151 11.491721 7.770021 32 H 6.777426 7.956293 7.073802 8.928097 7.173414 33 H 5.731558 7.623401 7.225592 11.307019 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784472 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059195 9.629652 13.924253 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379929 5.139736 5.008938 9.885368 6.130797 45 H 2.556608 3.927220 3.540230 8.132839 4.485808 46 H 2.766990 4.796157 4.187603 8.573794 5.083957 47 H 2.690425 4.482099 4.395358 9.435853 5.582046 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036421 9.077376 9.031161 7.922443 6.712285 27 C 8.698167 9.605364 9.359122 8.136813 7.052805 28 C 10.081417 10.988585 10.717536 9.473043 8.413666 29 C 10.846765 11.853611 11.708623 10.518436 9.377625 30 C 10.332335 11.439337 11.457360 10.361727 9.131681 31 C 8.978981 10.109986 10.189819 9.146865 7.884984 32 H 7.949175 8.401124 8.133640 7.370190 6.859661 33 H 9.105755 10.072913 10.137733 9.239336 8.180755 34 H 5.103193 5.998816 5.846317 4.729865 3.535682 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247645 9.040212 8.662875 7.388799 6.406118 42 H 11.923831 12.919574 12.745510 11.534615 10.415800 43 H 11.065132 12.224331 12.325102 11.275019 10.012258 44 H 7.095296 8.254029 8.567335 7.791135 6.554766 45 H 5.426165 6.526803 6.825726 6.107313 4.917471 46 H 6.440710 7.428298 7.307537 6.150625 4.920053 47 H 6.779492 7.936280 8.091796 7.127105 5.814750 48 H 7.831961 8.934998 8.935015 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616327 6.436192 7.197889 7.207486 33 H 3.174469 3.708085 4.121965 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340731 9.143898 10.514521 11.166445 10.527525 38 H 10.055702 10.629357 12.014944 12.850706 12.390321 39 H 8.144594 8.173934 9.455446 10.593016 10.578309 40 H 5.893391 6.117254 7.455113 8.467752 8.313736 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117147 4.163190 0.000000 34 H 4.434957 5.040855 4.990952 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860976 8.761012 8.544529 5.215983 5.207847 37 H 9.150445 8.404553 9.278488 5.631543 6.818162 38 H 11.044736 9.156210 10.911001 7.022301 8.942665 39 H 9.441110 7.424130 9.518163 5.019127 8.084070 40 H 7.126778 6.495286 7.597690 2.752104 5.630493 41 H 3.369654 5.280616 4.270409 3.172604 4.523829 42 H 3.390749 7.979089 4.876926 6.933497 6.066673 43 H 2.136507 7.995584 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022950 46 H 4.246891 7.426851 6.270549 2.645874 3.063030 47 H 4.426081 8.601689 6.839898 3.874086 2.512167 48 H 3.062227 7.887436 5.749502 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312202 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804093 10.085930 7.324313 5.425805 42 H 11.096136 12.249494 13.922051 11.567583 9.485585 43 H 9.734725 11.177366 13.144229 11.543613 9.235714 44 H 6.030638 7.107261 9.061313 8.306253 6.113471 45 H 4.832598 5.528761 7.345088 6.678522 4.606658 46 H 5.807076 6.876322 8.453217 6.377324 4.041516 47 H 5.372207 6.965013 8.864990 7.545783 5.158444 48 H 6.702996 8.111937 9.924033 8.087223 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054325 4.766695 4.410516 47 H 4.896103 6.869987 5.981360 4.904995 4.824704 48 H 3.557334 5.128208 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671603926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1363 253. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000025 0.000000727 0.000000296 2 9 0.000000318 0.000001096 0.000000680 3 9 -0.000000451 0.000000344 -0.000000121 4 8 -0.000000160 -0.000000057 -0.000000089 5 7 0.000000676 -0.000000091 0.000000350 6 7 0.000000807 -0.000000665 0.000000183 7 7 0.000000997 -0.000000524 0.000000439 8 7 -0.000000224 0.000000078 -0.000000119 9 7 -0.000000387 -0.000002075 -0.000001125 10 6 0.000000944 -0.000000740 0.000000194 11 6 0.000000972 -0.000000108 0.000000430 12 6 0.000000464 0.000000149 0.000000394 13 6 0.000000044 0.000000322 0.000000130 14 6 -0.000000187 0.000000661 0.000000201 15 6 -0.000000635 0.000000808 -0.000000031 16 6 -0.000000124 0.000000486 0.000000077 17 6 -0.000000037 0.000000284 0.000000111 18 6 -0.000000156 -0.000000073 -0.000000044 19 6 -0.000000494 -0.000001644 -0.000001089 20 6 -0.000000186 -0.000000483 -0.000000297 21 6 -0.000000026 -0.000000642 -0.000000278 22 6 0.000000003 -0.000001080 -0.000000552 23 6 -0.000000282 -0.000001317 -0.000000713 24 6 -0.000000471 -0.000001157 -0.000000683 25 6 -0.000000360 -0.000000766 -0.000000554 26 6 -0.000000031 0.000000543 0.000000207 27 6 -0.000000224 0.000000353 0.000000016 28 6 -0.000000251 0.000000513 0.000000103 29 6 -0.000000122 0.000000910 0.000000317 30 6 0.000000077 0.000001102 0.000000516 31 6 0.000000143 0.000000897 0.000000502 32 1 0.000001018 -0.000001140 0.000000111 33 1 0.000000922 0.000000181 0.000000645 34 1 -0.000000173 -0.000000133 -0.000000160 35 1 -0.000000031 0.000000936 0.000000390 36 1 0.000000037 0.000000275 0.000000150 37 1 0.000000127 -0.000000436 -0.000000129 38 1 0.000000023 -0.000001157 -0.000000519 39 1 -0.000000643 -0.000001341 -0.000000960 40 1 -0.000000531 -0.000000616 -0.000000590 41 1 -0.000000340 0.000000057 -0.000000187 42 1 -0.000000156 0.000001044 0.000000361 43 1 0.000000194 0.000001392 0.000000727 44 1 0.000000651 0.000000466 0.000000571 45 1 0.000000529 0.000000050 0.000000357 46 1 -0.000000806 0.000000538 -0.000000241 47 1 -0.000000794 0.000001039 -0.000000012 48 1 -0.000000689 0.000000991 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000027 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= 5.91D-12 DEPred=-2.89D-12 R=-2.04D+00 Trust test=-2.04D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.56214087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-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 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 -0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -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 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.933682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993401 10.817130 2.790041 3 9 0 2.391261 9.345370 -0.041542 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110914 11.214486 5.090747 6 7 0 2.125430 10.941170 5.939223 7 7 0 2.681419 12.650974 4.565658 8 7 0 -0.489313 7.380101 6.492297 9 7 0 3.766264 4.199823 11.972365 10 6 0 3.039727 11.827378 5.584466 11 6 0 1.459921 12.231519 4.281599 12 6 0 -0.109711 10.439033 5.114134 13 6 0 -0.053203 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864020 7.030415 7.772157 19 6 0 2.981161 4.681878 11.262225 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110555 6.362961 10.063669 22 6 0 0.820047 5.787115 10.912868 23 6 0 2.016337 5.273737 10.389947 24 6 0 2.265914 5.345693 9.012306 25 6 0 1.325494 5.920947 8.171954 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493225 0.044144 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997220 11.884351 6.085027 33 1 0 0.802062 12.631996 3.522968 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979388 4.143953 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020638 6.776381 10.485667 38 1 0 0.630876 5.739868 11.979839 39 1 0 3.190867 4.948656 8.607871 40 1 0 1.513991 5.969786 7.105392 41 1 0 1.960973 8.672121 2.421675 42 1 0 0.462188 10.806228 -0.986530 43 1 0 -1.566010 11.471822 0.357066 44 1 0 -0.941693 11.087879 4.836112 45 1 0 -0.251799 10.115164 6.146514 46 1 0 -0.489970 6.497024 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371432 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884316 5.610105 2.852397 0.000000 6 N 5.938576 5.186280 6.195707 3.086686 1.350502 7 N 7.632993 5.326325 5.677807 4.515630 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179049 10 C 7.218840 5.844808 6.183271 4.074117 2.083198 11 C 6.596139 4.018790 5.280795 3.826975 1.345691 12 C 4.088691 3.015402 5.833691 2.422628 1.446305 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526146 4.977153 5.927494 18 C 2.543228 6.358946 8.775521 4.072237 5.347595 19 C 8.188872 11.582983 12.242194 7.976692 9.179321 20 C 3.982868 7.642690 9.472003 4.748935 6.060296 21 C 4.699279 8.734437 10.829088 6.071573 7.054022 22 C 6.073835 9.959761 11.624500 6.958515 7.964800 23 C 6.764681 10.225741 11.204228 6.763326 8.012104 24 C 6.297185 9.316381 9.898752 5.606887 7.152298 25 C 4.981851 7.997040 8.962368 4.469015 6.128738 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006535 6.919785 6.823516 4.796579 3.125392 33 H 6.777094 3.412555 5.102273 4.320590 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040931 6.851016 37 H 4.423468 8.746232 11.360585 6.574166 7.303797 38 H 6.770123 10.822098 12.673287 7.979542 8.812574 39 H 7.122448 9.755140 9.735646 5.795075 7.480441 40 H 4.926393 7.377045 7.952536 3.622071 5.632774 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374136 2.555514 4.510065 5.769501 5.444252 44 H 4.150801 2.316419 6.159255 3.361929 2.072212 45 H 3.497254 3.846016 6.772768 2.721229 2.044539 46 H 4.208532 4.651719 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467550 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194395 11.289736 7.632512 0.000000 10 C 1.321800 1.358184 5.749482 9.975605 0.000000 11 C 2.203547 1.322380 5.676526 11.356727 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970499 10.011735 4.295824 14 C 4.612068 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945642 3.172187 10.364936 6.792593 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038447 8.044362 2.306736 7.760533 7.354145 18 C 5.252662 7.378513 1.378669 6.862472 6.560189 19 C 8.261076 10.413470 6.486665 1.163211 9.126804 20 C 5.643301 7.882915 2.462904 5.393125 6.869464 21 C 6.555203 8.806949 3.732658 4.832392 7.736109 22 C 7.280484 9.532278 4.877856 3.510302 8.354856 23 C 7.206986 9.422754 5.089865 2.592215 8.190859 24 C 6.385369 8.562269 4.252121 3.510843 7.372998 25 C 5.552263 7.754815 2.871220 4.833503 6.672302 26 C 4.023634 4.382613 4.427037 11.345405 4.659528 27 C 4.397720 4.502639 5.181924 11.509092 4.787839 28 C 5.483444 5.080329 6.531409 12.822025 5.635268 29 C 6.176055 5.530508 7.208082 13.915278 6.306237 30 C 5.916400 5.428752 6.690540 13.790254 6.208796 31 C 4.909157 4.873856 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370487 9.683287 1.081943 33 H 3.232411 2.149312 6.169842 12.299607 3.147114 34 H 3.262026 5.057128 1.907289 8.163257 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908583 8.932512 3.350790 7.717418 8.207708 37 H 6.921948 9.124833 4.073547 5.635898 8.125324 38 H 8.110258 10.341092 5.835950 3.493201 9.152111 39 H 6.645831 8.713479 4.891963 3.494518 7.515360 40 H 5.142807 7.242334 2.525490 5.647382 6.241191 41 H 4.189125 4.576786 4.923736 10.699355 4.595934 42 H 7.123948 6.257385 8.281096 14.916248 7.131931 43 H 6.713329 6.094530 7.452685 14.704770 6.976026 44 H 3.262763 3.955167 4.085977 10.978901 4.118081 45 H 2.525169 4.187267 2.767046 9.223699 3.752561 46 H 5.647805 6.985265 2.990130 9.638220 6.683542 47 H 6.642759 7.932547 3.470413 10.546404 7.752803 48 H 6.086719 6.954830 4.179226 11.326931 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681031 4.387795 4.270128 3.670766 4.346688 19 C 10.394249 8.972032 8.928026 8.919939 9.263367 20 C 7.400218 5.369014 5.282798 4.933538 5.478284 21 C 8.386817 6.411884 6.528324 6.146299 6.769061 22 C 9.268954 7.492003 7.594913 7.344598 7.885189 23 C 9.275357 7.683395 7.629003 7.543365 7.934263 24 C 8.393081 6.839696 6.597906 6.599037 6.872930 25 C 7.414597 5.641203 5.342694 5.237065 5.562498 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752185 3.588007 2.534612 3.622775 3.664312 28 C 4.416349 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093429 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637670 7.643384 33 H 1.081055 2.858711 3.601439 4.874309 5.925393 34 H 4.414076 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747480 5.877015 4.951739 5.671665 37 H 8.625669 6.564920 6.820673 6.312888 7.046779 38 H 10.104046 8.352756 8.556463 8.275311 8.863566 39 H 8.645976 7.296866 6.939041 7.074733 7.214809 40 H 6.869209 5.155161 4.627066 4.613646 4.791236 41 H 4.047182 3.828714 2.726225 3.862670 3.817601 42 H 5.547982 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717194 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091297 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979262 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519609 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907273 9.546596 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777429 7.956292 7.073807 8.928123 7.173425 33 H 5.731556 7.623390 7.225589 11.307031 8.092836 34 H 2.423436 4.173217 3.158107 7.099992 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627274 9.876284 44 H 3.379924 5.139726 5.008933 9.885372 6.130795 45 H 2.556606 3.927212 3.540227 8.132843 4.485808 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482105 4.395359 9.435846 5.582045 48 H 3.436362 5.706854 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036413 9.077370 9.031162 7.922453 6.712296 27 C 8.698160 9.605358 9.359124 8.136824 7.052817 28 C 10.081410 10.988579 10.717538 9.473054 8.413677 29 C 10.846757 11.853605 11.708625 10.518446 9.377635 30 C 10.332326 11.439330 11.457362 10.361736 9.131691 31 C 8.978972 10.109979 10.189821 9.146874 7.884994 32 H 7.949160 8.401116 8.133661 7.370239 6.859706 33 H 9.105736 10.072901 10.137743 9.239366 8.180784 34 H 5.103185 5.998810 5.846318 4.729875 3.535695 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932191 4.252799 5.275707 5.288992 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142709 1.084191 41 H 8.247638 9.040207 8.662877 7.388811 6.406130 42 H 11.923823 12.919568 12.745512 11.534625 10.415810 43 H 11.065123 12.224324 12.325103 11.275028 10.012266 44 H 7.095280 8.254017 8.567338 7.791151 6.554782 45 H 5.426148 6.526790 6.825729 6.107331 4.917491 46 H 6.440711 7.428297 7.307531 6.150614 4.920042 47 H 6.779498 7.936284 8.091791 7.127091 5.814736 48 H 7.831961 8.934997 8.935010 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616322 6.436185 7.197881 7.207480 33 H 3.174478 3.708099 4.121980 4.109855 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033385 9.220696 37 H 8.340715 9.143883 10.514506 11.166430 10.527509 38 H 10.055690 10.629346 12.014934 12.850695 12.390310 39 H 8.144611 8.173952 9.455464 10.593034 10.578325 40 H 5.893412 6.117275 7.455132 8.467771 8.313753 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653422 4.731945 5.436458 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192201 3.926338 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040861 4.990961 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761009 8.544515 5.215981 5.207847 37 H 9.150428 8.404516 9.278450 5.631528 6.818156 38 H 11.044724 9.156186 10.910976 7.022291 8.942661 39 H 9.441126 7.424204 9.518211 5.019144 8.084074 40 H 7.126796 6.495355 7.597739 2.752131 5.630498 41 H 3.369654 5.280613 4.270425 3.172605 4.523830 42 H 3.390749 7.979080 4.876937 6.933497 6.066672 43 H 2.136507 7.995577 4.120280 6.556898 4.579148 44 H 2.813147 5.156260 2.673822 3.644905 2.556494 45 H 4.109436 4.603039 3.785242 2.558526 3.022953 46 H 4.246894 7.426853 6.270558 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062229 7.887435 5.749509 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804079 10.085920 7.324333 5.425828 42 H 11.096135 12.249479 13.922040 11.567600 9.485603 43 H 9.734721 11.177350 13.144218 11.543628 9.235730 44 H 6.030627 7.107230 9.061293 8.306280 6.113501 45 H 4.832589 5.528728 7.345067 6.678550 4.606693 46 H 5.807080 6.876327 8.453218 6.377309 4.041498 47 H 5.372214 6.965026 8.864997 7.545764 5.158420 48 H 6.703000 8.111940 9.924034 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494516 6.390570 6.054327 4.766694 4.410516 47 H 4.896105 6.869988 5.981361 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669680004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000012 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2824 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000008 0.000000722 0.000000353 2 9 0.000000324 0.000001109 0.000000660 3 9 -0.000000445 0.000000331 -0.000000117 4 8 -0.000000142 -0.000000036 -0.000000125 5 7 0.000000785 -0.000000204 0.000000346 6 7 0.000000659 -0.000000521 0.000000222 7 7 0.000001093 -0.000000516 0.000000339 8 7 -0.000000120 0.000000022 -0.000000038 9 7 -0.000000401 -0.000002070 -0.000001139 10 6 0.000000958 -0.000000826 0.000000220 11 6 0.000000799 -0.000000117 0.000000516 12 6 0.000000553 0.000000226 0.000000339 13 6 0.000000023 0.000000305 0.000000200 14 6 -0.000000175 0.000000625 0.000000152 15 6 -0.000000673 0.000000841 -0.000000015 16 6 -0.000000237 0.000000454 0.000000146 17 6 -0.000000004 0.000000283 0.000000069 18 6 -0.000000114 -0.000000042 -0.000000106 19 6 -0.000000335 -0.000001723 -0.000000946 20 6 -0.000000201 -0.000000461 -0.000000392 21 6 -0.000000045 -0.000000650 -0.000000314 22 6 -0.000000170 -0.000001025 -0.000000495 23 6 -0.000000274 -0.000001320 -0.000000751 24 6 -0.000000452 -0.000001125 -0.000000819 25 6 -0.000000432 -0.000000703 -0.000000563 26 6 0.000000004 0.000000513 0.000000219 27 6 -0.000000211 0.000000325 0.000000033 28 6 -0.000000286 0.000000557 0.000000044 29 6 -0.000000096 0.000000890 0.000000339 30 6 0.000000072 0.000001092 0.000000564 31 6 0.000000083 0.000000932 0.000000429 32 1 0.000001044 -0.000001145 0.000000111 33 1 0.000000938 0.000000201 0.000000636 34 1 -0.000000169 -0.000000138 -0.000000169 35 1 -0.000000030 0.000000948 0.000000398 36 1 0.000000001 0.000000286 0.000000127 37 1 0.000000133 -0.000000479 -0.000000119 38 1 0.000000016 -0.000001182 -0.000000496 39 1 -0.000000608 -0.000001326 -0.000000956 40 1 -0.000000502 -0.000000607 -0.000000558 41 1 -0.000000339 0.000000042 -0.000000163 42 1 -0.000000157 0.000001042 0.000000369 43 1 0.000000204 0.000001390 0.000000728 44 1 0.000000645 0.000000459 0.000000620 45 1 0.000000537 0.000000054 0.000000325 46 1 -0.000000784 0.000000538 -0.000000229 47 1 -0.000000786 0.000001037 -0.000000015 48 1 -0.000000688 0.000000990 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000023 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= 2.27D-12 DEPred=-5.93D-12 R=-3.83D-01 Trust test=-3.83D-01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.14743631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 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0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.209090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125432 10.941166 5.939227 7 7 0 2.681434 12.650958 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766269 4.199836 11.972366 10 6 0 3.039734 11.827367 5.584467 11 6 0 1.459934 12.231509 4.281594 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352519 8.344486 4.379649 15 6 0 -1.369704 7.119355 3.455901 16 6 0 -1.475290 7.895658 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110567 6.362939 10.063667 22 6 0 0.820036 5.787095 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345723 9.012310 25 6 0 1.325506 5.920973 8.171957 26 6 0 0.071780 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974577 28 6 0 1.302955 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884337 6.085030 33 1 0 0.802079 12.631985 3.522959 34 1 0 0.898579 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070011 8.960848 37 1 0 -1.020660 6.776336 10.485662 38 1 0 0.630857 5.739830 11.979834 39 1 0 3.190890 4.948706 8.607877 40 1 0 1.514012 5.969830 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489977 6.497027 3.635540 47 1 0 -2.265060 6.519397 3.637533 48 1 0 -1.371441 7.427338 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610105 2.852395 0.000000 6 N 5.938580 5.186282 6.195714 3.086688 1.350502 7 N 7.633000 5.326328 5.677802 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141582 9.011316 10.179039 10 C 7.218845 5.844811 6.183274 4.074114 2.083198 11 C 6.596148 4.018793 5.280788 3.826967 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346357 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242191 7.976690 9.179312 20 C 3.982868 7.642691 9.472002 4.748935 6.060294 21 C 4.699279 8.734445 10.829093 6.071581 7.054037 22 C 6.073834 9.959768 11.624504 6.958520 7.964810 23 C 6.764682 10.225740 11.204226 6.763325 8.012097 24 C 6.297186 9.316374 9.898742 5.606878 7.152275 25 C 4.981852 7.997033 8.962359 4.469005 6.128714 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624380 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931759 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682701 32 H 8.006538 6.919789 6.823522 4.796577 3.125392 33 H 6.777105 3.412558 5.102259 4.320581 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746247 11.360596 6.574180 7.303826 38 H 6.770122 10.822108 12.673295 7.979551 8.812593 39 H 7.122450 9.755128 9.735630 5.795058 7.480404 40 H 4.926396 7.377031 7.952519 3.622049 5.632733 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150811 2.316420 6.159255 3.361929 2.072212 45 H 3.497261 3.846016 6.772768 2.721229 2.044539 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463547 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445735 0.000000 9 N 9.194382 11.289718 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975587 0.000000 11 C 2.203547 1.322380 5.676522 11.356714 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743615 6.945638 3.172190 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991222 17 C 6.038449 8.044367 2.306736 7.760534 7.354148 18 C 5.252661 7.378512 1.378669 6.862472 6.560186 19 C 8.261064 10.413454 6.486665 1.163211 9.126788 20 C 5.643296 7.882910 2.462904 5.393125 6.869457 21 C 6.555216 8.806964 3.732660 4.832392 7.736123 22 C 7.280493 9.532288 4.877857 3.510303 8.354865 23 C 7.206975 9.422741 5.089866 2.592215 8.190846 24 C 6.385340 8.562235 4.252119 3.510843 7.372963 25 C 5.552234 7.754783 2.871218 4.833503 6.672268 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397726 4.502634 5.181923 11.509090 4.787841 28 C 5.483451 5.080325 6.531408 12.822022 5.635271 29 C 6.176061 5.530507 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208799 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683265 1.081943 33 H 3.232411 2.149312 6.169839 12.299595 3.147114 34 H 3.262024 5.057120 1.907288 8.163256 4.409802 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932520 3.350790 7.717420 8.207713 37 H 6.921978 9.124866 4.073551 5.635897 8.125357 38 H 8.110277 10.341114 5.835952 3.493201 9.152132 39 H 6.645786 8.713427 4.891961 3.494518 7.515306 40 H 5.142759 7.242282 2.525486 5.647382 6.241137 41 H 4.189131 4.576779 4.923735 10.699353 4.595934 42 H 7.123954 6.257383 8.281095 14.916246 7.131935 43 H 6.713334 6.094533 7.452685 14.704768 6.976030 44 H 3.262762 3.955169 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985258 2.990133 9.638226 6.683540 47 H 6.642760 7.932544 3.470415 10.546409 7.752802 48 H 6.086722 6.954827 4.179228 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789567 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394237 8.972028 8.928024 8.919940 9.263371 20 C 7.400215 5.369014 5.282798 4.933538 5.478286 21 C 8.386832 6.411897 6.528332 6.146302 6.769059 22 C 9.268964 7.492012 7.594918 7.344600 7.885189 23 C 9.275348 7.683393 7.629002 7.543365 7.934266 24 C 8.393054 6.839681 6.597897 6.599036 6.872937 25 C 7.414571 5.641187 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752179 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747486 5.877017 4.951739 5.671662 37 H 8.625701 6.564945 6.820687 6.312893 7.046775 38 H 10.104067 8.352772 8.556473 8.275314 8.863564 39 H 8.645933 7.296842 6.939026 7.074730 7.214818 40 H 6.869164 5.155132 4.627047 4.613642 4.791248 41 H 4.047174 3.828713 2.726224 3.862669 3.817600 42 H 5.547979 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811293 4.223434 45 H 3.299524 1.091278 2.177372 2.732894 4.178994 46 H 6.091291 4.227324 2.788577 2.170434 1.092466 47 H 6.849717 4.710567 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425324 25 C 4.161929 3.764117 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956293 7.073803 8.928103 7.173417 33 H 5.731557 7.623399 7.225591 11.307021 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607629 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883546 4.634032 2.675957 3.408616 40 H 3.784473 4.035275 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379927 5.139733 5.008936 9.885368 6.130797 45 H 2.556608 3.927218 3.540229 8.132840 4.485808 46 H 2.766990 4.796158 4.187603 8.573792 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582046 48 H 3.436361 5.706851 5.403199 10.241525 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922445 6.712287 27 C 8.698166 9.605363 9.359122 8.136814 7.052807 28 C 10.081416 10.988584 10.717536 9.473045 8.413668 29 C 10.846763 11.853610 11.708623 10.518437 9.377626 30 C 10.332333 11.439336 11.457361 10.361728 9.131683 31 C 8.978979 10.109984 10.189820 9.146867 7.884986 32 H 7.949173 8.401124 8.133644 7.370199 6.859669 33 H 9.105752 10.072912 10.137735 9.239342 8.180760 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291960 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040211 8.662875 7.388801 6.406119 42 H 11.923829 12.919573 12.745510 11.534617 10.415801 43 H 11.065130 12.224330 12.325102 11.275021 10.012259 44 H 7.095293 8.254027 8.567336 7.791137 6.554768 45 H 5.426162 6.526801 6.825727 6.107316 4.917475 46 H 6.440710 7.428298 7.307536 6.150623 4.920051 47 H 6.779492 7.936281 8.091795 7.127102 5.814747 48 H 7.831961 8.934998 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627694 5.616326 6.436190 7.197887 7.207485 33 H 3.174470 3.708087 4.121967 4.109845 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033385 9.220698 37 H 8.340729 9.143896 10.514518 11.166443 10.527523 38 H 10.055700 10.629355 12.014943 12.850704 12.390320 39 H 8.144597 8.173936 9.455449 10.593019 10.578311 40 H 5.893395 6.117257 7.455116 8.467755 8.313739 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117147 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761012 8.544526 5.215983 5.207847 37 H 9.150443 8.404548 9.278482 5.631541 6.818161 38 H 11.044734 9.156207 10.910997 7.022300 8.942664 39 H 9.441113 7.424144 9.518171 5.019129 8.084070 40 H 7.126781 6.495298 7.597698 2.752109 5.630493 41 H 3.369654 5.280615 4.270412 3.172604 4.523829 42 H 3.390749 7.979086 4.876927 6.933497 6.066673 43 H 2.136507 7.995582 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673826 3.644904 2.556495 45 H 4.109435 4.603038 3.785244 2.558526 3.022951 46 H 4.246892 7.426851 6.270550 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874086 2.512167 48 H 3.062228 7.887436 5.749503 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302932 4.960188 4.306942 0.000000 40 H 4.764172 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804090 10.085928 7.324316 5.425808 42 H 11.096136 12.249492 13.922049 11.567585 9.485588 43 H 9.734724 11.177364 13.144227 11.543615 9.235716 44 H 6.030635 7.107256 9.061310 8.306257 6.113476 45 H 4.832596 5.528756 7.345085 6.678526 4.606664 46 H 5.807077 6.876323 8.453216 6.377321 4.041513 47 H 5.372208 6.965015 8.864990 7.545779 5.158439 48 H 6.702997 8.111937 9.924033 8.087221 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494513 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671502798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000010 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3137 1508. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000053 0.000000718 0.000000293 2 9 0.000000316 0.000001098 0.000000681 3 9 -0.000000456 0.000000346 -0.000000119 4 8 -0.000000152 -0.000000058 -0.000000095 5 7 0.000000577 -0.000000080 0.000000302 6 7 0.000000896 -0.000000690 0.000000246 7 7 0.000000943 -0.000000572 0.000000461 8 7 -0.000000209 0.000000081 -0.000000148 9 7 -0.000000440 -0.000002041 -0.000001173 10 6 0.000000943 -0.000000695 0.000000156 11 6 0.000001097 -0.000000050 0.000000426 12 6 0.000000423 0.000000101 0.000000393 13 6 0.000000048 0.000000330 0.000000131 14 6 -0.000000190 0.000000665 0.000000219 15 6 -0.000000629 0.000000803 -0.000000029 16 6 -0.000000158 0.000000497 0.000000057 17 6 -0.000000048 0.000000285 0.000000112 18 6 -0.000000175 -0.000000079 -0.000000004 19 6 -0.000000271 -0.000001784 -0.000000889 20 6 -0.000000184 -0.000000485 -0.000000285 21 6 -0.000000032 -0.000000636 -0.000000312 22 6 -0.000000109 -0.000001030 -0.000000516 23 6 -0.000000376 -0.000001259 -0.000000789 24 6 -0.000000453 -0.000001148 -0.000000811 25 6 -0.000000387 -0.000000752 -0.000000553 26 6 -0.000000030 0.000000544 0.000000212 27 6 -0.000000219 0.000000353 0.000000007 28 6 -0.000000247 0.000000509 0.000000104 29 6 -0.000000124 0.000000909 0.000000319 30 6 0.000000081 0.000001101 0.000000506 31 6 0.000000137 0.000000904 0.000000506 32 1 0.000000999 -0.000001145 0.000000106 33 1 0.000000909 0.000000173 0.000000644 34 1 -0.000000171 -0.000000136 -0.000000152 35 1 -0.000000030 0.000000932 0.000000391 36 1 0.000000044 0.000000278 0.000000145 37 1 0.000000137 -0.000000439 -0.000000127 38 1 0.000000038 -0.000001167 -0.000000496 39 1 -0.000000618 -0.000001352 -0.000000948 40 1 -0.000000527 -0.000000617 -0.000000588 41 1 -0.000000337 0.000000056 -0.000000186 42 1 -0.000000156 0.000001043 0.000000363 43 1 0.000000195 0.000001392 0.000000728 44 1 0.000000652 0.000000478 0.000000565 45 1 0.000000533 0.000000049 0.000000367 46 1 -0.000000810 0.000000538 -0.000000243 47 1 -0.000000794 0.000001041 -0.000000012 48 1 -0.000000690 0.000000993 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000609 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 0.000000029 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= -1.82D-12 DEPred=-4.21D-12 R= 4.32D-01 Trust test= 4.32D-01 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.54027459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 0.00000 0.00000 2.14391 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 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-0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-5.581648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979450 6.699205 2 9 0 -1.993401 10.817129 2.790041 3 9 0 2.391263 9.345371 -0.041541 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110913 11.214487 5.090747 6 7 0 2.125430 10.941172 5.939222 7 7 0 2.681416 12.650976 4.565657 8 7 0 -0.489313 7.380101 6.492297 9 7 0 3.766263 4.199820 11.972364 10 6 0 3.039725 11.827381 5.584465 11 6 0 1.459918 12.231521 4.281599 12 6 0 -0.109711 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379647 15 6 0 -1.369695 7.119350 3.455900 16 6 0 -1.475288 7.895656 5.810215 17 6 0 -2.183641 7.277664 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981161 4.681875 11.262225 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110553 6.362965 10.063670 22 6 0 0.820048 5.787118 10.912868 23 6 0 2.016337 5.273736 10.389947 24 6 0 2.265911 5.345688 9.012305 25 6 0 1.325492 5.920942 8.171953 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188316 9.284864 1.974578 28 6 0 1.302961 9.709542 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997219 11.884354 6.085025 33 1 0 0.802059 12.631997 3.522969 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979387 4.143953 36 1 0 -2.733836 7.070020 8.960851 37 1 0 -1.020634 6.776387 10.485668 38 1 0 0.630879 5.739874 11.979840 39 1 0 3.190863 4.948647 8.607869 40 1 0 1.513988 5.969779 7.105391 41 1 0 1.960974 8.672122 2.421675 42 1 0 0.462189 10.806229 -0.986529 43 1 0 -1.566010 11.471822 0.357066 44 1 0 -0.941694 11.087878 4.836112 45 1 0 -0.251799 10.115163 6.146514 46 1 0 -0.489968 6.497023 3.635542 47 1 0 -2.265051 6.519390 3.637530 48 1 0 -1.371430 7.427332 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446975 3.884315 5.610104 2.852397 0.000000 6 N 5.938575 5.186279 6.195706 3.086686 1.350502 7 N 7.632991 5.326323 5.677807 4.515631 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141585 9.011318 10.179052 10 C 7.218839 5.844807 6.183269 4.074118 2.083198 11 C 6.596137 4.018788 5.280795 3.826976 1.345691 12 C 4.088689 3.015402 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715549 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346353 9.526146 4.977152 5.927493 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582983 12.242194 7.976692 9.179324 20 C 3.982868 7.642690 9.472003 4.748935 6.060297 21 C 4.699280 8.734436 10.829087 6.071572 7.054021 22 C 6.073835 9.959761 11.624499 6.958514 7.964800 23 C 6.764681 10.225741 11.204228 6.763326 8.012106 24 C 6.297184 9.316382 9.898753 5.606888 7.152303 25 C 4.981851 7.997041 8.962369 4.469017 6.128743 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715111 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006534 6.919784 6.823514 4.796580 3.125392 33 H 6.777092 3.412554 5.102275 4.320592 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851015 37 H 4.423468 8.746230 11.360583 6.574164 7.303793 38 H 6.770124 10.822097 12.673286 7.979540 8.812572 39 H 7.122448 9.755142 9.735648 5.795077 7.480447 40 H 4.926393 7.377047 7.952539 3.622075 5.632781 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150798 2.316420 6.159256 3.361929 2.072212 45 H 3.497252 3.846017 6.772768 2.721228 2.044539 46 H 4.208533 4.651720 5.471336 2.630653 5.189885 47 H 3.463556 4.388917 6.572898 3.945770 5.962625 48 H 4.611348 3.467550 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445742 0.000000 9 N 9.194398 11.289741 7.632513 0.000000 10 C 1.321800 1.358184 5.749484 9.975610 0.000000 11 C 2.203547 1.322380 5.676527 11.356730 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422621 2.970500 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945643 3.172187 10.364935 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038447 8.044361 2.306736 7.760534 7.354146 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261079 10.413474 6.486665 1.163211 9.126809 20 C 5.643303 7.882917 2.462904 5.393125 6.869466 21 C 6.555202 8.806948 3.732657 4.832392 7.736109 22 C 7.280484 9.532278 4.877856 3.510303 8.354856 23 C 7.206989 9.422758 5.089865 2.592215 8.190864 24 C 6.385375 8.562275 4.252121 3.510843 7.373006 25 C 5.552269 7.754821 2.871220 4.833503 6.672309 26 C 4.023634 4.382612 4.427037 11.345406 4.659528 27 C 4.397719 4.502638 5.181924 11.509093 4.787838 28 C 5.483443 5.080328 6.531409 12.822025 5.635267 29 C 6.176053 5.530507 7.208082 13.915278 6.306235 30 C 5.916399 5.428750 6.690540 13.790254 6.208794 31 C 4.909156 4.873855 5.366007 12.571997 5.434679 32 H 2.101058 2.151168 6.370489 9.683293 1.081943 33 H 3.232411 2.149312 6.169843 12.299610 3.147114 34 H 3.262027 5.057130 1.907289 8.163258 4.409808 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908583 8.932511 3.350790 7.717418 8.207708 37 H 6.921945 9.124829 4.073547 5.635898 8.125321 38 H 8.110256 10.341090 5.835950 3.493201 9.152109 39 H 6.645839 8.713489 4.891964 3.494518 7.515370 40 H 5.142816 7.242343 2.525491 5.647383 6.241201 41 H 4.189125 4.576787 4.923737 10.699356 4.595933 42 H 7.123946 6.257383 8.281096 14.916248 7.131929 43 H 6.713328 6.094528 7.452685 14.704771 6.976024 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767047 9.223700 3.752562 46 H 5.647805 6.985265 2.990130 9.638219 6.683543 47 H 6.642760 7.932547 3.470412 10.546403 7.752804 48 H 6.086719 6.954830 4.179225 11.326930 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214523 4.789560 4.817722 3.915582 4.672543 18 C 6.681032 4.387794 4.270128 3.670766 4.346688 19 C 10.394252 8.972033 8.928026 8.919939 9.263366 20 C 7.400220 5.369014 5.282798 4.933537 5.478284 21 C 8.386816 6.411882 6.528323 6.146299 6.769061 22 C 9.268954 7.492001 7.594912 7.344598 7.885188 23 C 9.275359 7.683396 7.629003 7.543364 7.934262 24 C 8.393086 6.839698 6.597907 6.599037 6.872928 25 C 7.414602 5.641206 5.342695 5.237065 5.562497 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588006 2.534612 3.622776 3.664312 28 C 4.416349 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090102 4.354547 5.125932 5.093429 30 C 4.372146 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601440 4.874308 5.925393 34 H 4.414078 2.665862 1.923668 2.470437 3.065841 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131671 5.747478 5.877015 4.951739 5.671666 37 H 8.625665 6.564916 6.820670 6.312887 7.046779 38 H 10.104044 8.352753 8.556462 8.275311 8.863566 39 H 8.645984 7.296870 6.939043 7.074733 7.214807 40 H 6.869216 5.155165 4.627069 4.613646 4.791234 41 H 4.047183 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138403 5.438438 6.176504 6.056736 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290469 6.763031 27 C 4.872042 7.236138 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967941 12.730928 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777430 7.956292 7.073809 8.928128 7.173428 33 H 5.731556 7.623389 7.225589 11.307034 8.092836 34 H 2.423436 4.173217 3.158107 7.099993 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741445 2.729871 4.583054 2.163398 38 H 6.866411 5.069158 4.648098 2.675473 3.408062 39 H 6.187462 5.883543 4.634031 2.675957 3.408616 40 H 3.784474 4.035271 2.687833 4.592447 2.152612 41 H 4.888046 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379923 5.139723 5.008932 9.885372 6.130795 45 H 2.556606 3.927210 3.540226 8.132844 4.485807 46 H 2.766990 4.796161 4.187602 8.573786 5.083953 47 H 2.690427 4.482106 4.395359 9.435845 5.582044 48 H 3.436362 5.706854 5.403198 10.241520 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036411 9.077369 9.031162 7.922454 6.712297 27 C 8.698159 9.605357 9.359124 8.136825 7.052818 28 C 10.081409 10.988578 10.717538 9.473055 8.413678 29 C 10.846756 11.853604 11.708625 10.518447 9.377636 30 C 10.332325 11.439329 11.457362 10.361737 9.131692 31 C 8.978971 10.109978 10.189821 9.146875 7.884995 32 H 7.949160 8.401117 8.133666 7.370248 6.859714 33 H 9.105734 10.072900 10.137745 9.239371 8.180788 34 H 5.103184 5.998809 5.846318 4.729876 3.535696 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932191 4.252799 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247637 9.040206 8.662877 7.388812 6.406131 42 H 11.923822 12.919567 12.745512 11.534626 10.415811 43 H 11.065122 12.224324 12.325103 11.275029 10.012267 44 H 7.095277 8.254015 8.567338 7.791153 6.554784 45 H 5.426145 6.526788 6.825729 6.107333 4.917493 46 H 6.440711 7.428297 7.307529 6.150612 4.920040 47 H 6.779499 7.936284 8.091790 7.127089 5.814734 48 H 7.831961 8.934997 8.935009 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616321 6.436183 7.197879 7.207478 33 H 3.174478 3.708100 4.121981 4.109855 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340713 9.143881 10.514504 11.166428 10.527507 38 H 10.055689 10.629344 12.014932 12.850694 12.390309 39 H 8.144613 8.173954 9.455466 10.593035 10.578327 40 H 5.893414 6.117278 7.455135 8.467773 8.313755 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471666 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040863 4.990962 0.000000 35 H 2.835396 7.123701 4.775457 3.474625 0.000000 36 H 7.860972 8.761009 8.544513 5.215981 5.207847 37 H 9.150426 8.404512 9.278446 5.631526 6.818156 38 H 11.044722 9.156185 10.910973 7.022290 8.942661 39 H 9.441128 7.424216 9.518217 5.019146 8.084075 40 H 7.126798 6.495366 7.597746 2.752135 5.630498 41 H 3.369654 5.280612 4.270427 3.172605 4.523830 42 H 3.390749 7.979077 4.876937 6.933497 6.066671 43 H 2.136507 7.995574 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673822 3.644905 2.556493 45 H 4.109436 4.603039 3.785242 2.558526 3.022953 46 H 4.246894 7.426853 6.270559 2.645871 3.063030 47 H 4.426082 8.601691 6.839901 3.874084 2.512167 48 H 3.062229 7.887435 5.749509 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712206 2.456503 0.000000 39 H 6.302926 4.960189 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804077 10.085918 7.324335 5.425831 42 H 11.096135 12.249477 13.922038 11.567602 9.485605 43 H 9.734721 11.177348 13.144216 11.543630 9.235732 44 H 6.030624 7.107226 9.061290 8.306283 6.113504 45 H 4.832587 5.528724 7.345064 6.678554 4.606697 46 H 5.807081 6.876327 8.453218 6.377306 4.041494 47 H 5.372215 6.965028 8.864998 7.545761 5.158417 48 H 6.703001 8.111940 9.924034 8.087211 5.702655 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669378998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2820 2699. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000027 0.000000729 0.000000341 2 9 0.000000329 0.000001109 0.000000659 3 9 -0.000000443 0.000000328 -0.000000121 4 8 -0.000000154 -0.000000037 -0.000000120 5 7 0.000000831 -0.000000177 0.000000349 6 7 0.000000636 -0.000000491 0.000000179 7 7 0.000001103 -0.000000461 0.000000282 8 7 -0.000000132 0.000000020 -0.000000005 9 7 -0.000000365 -0.000002093 -0.000001106 10 6 0.000000946 -0.000000911 0.000000301 11 6 0.000000731 -0.000000177 0.000000530 12 6 0.000000569 0.000000240 0.000000343 13 6 0.000000036 0.000000328 0.000000199 14 6 -0.000000173 0.000000629 0.000000143 15 6 -0.000000666 0.000000835 -0.000000019 16 6 -0.000000210 0.000000443 0.000000172 17 6 0.000000017 0.000000276 0.000000069 18 6 -0.000000095 -0.000000035 -0.000000155 19 6 -0.000000534 -0.000001601 -0.000001126 20 6 -0.000000204 -0.000000457 -0.000000399 21 6 -0.000000022 -0.000000668 -0.000000298 22 6 -0.000000047 -0.000001086 -0.000000527 23 6 -0.000000227 -0.000001344 -0.000000708 24 6 -0.000000463 -0.000001133 -0.000000685 25 6 -0.000000408 -0.000000717 -0.000000539 26 6 0.000000004 0.000000511 0.000000210 27 6 -0.000000228 0.000000330 0.000000045 28 6 -0.000000280 0.000000550 0.000000054 29 6 -0.000000099 0.000000894 0.000000332 30 6 0.000000065 0.000001095 0.000000566 31 6 0.000000096 0.000000917 0.000000446 32 1 0.000001065 -0.000001136 0.000000115 33 1 0.000000946 0.000000203 0.000000633 34 1 -0.000000169 -0.000000134 -0.000000174 35 1 -0.000000034 0.000000949 0.000000396 36 1 -0.000000008 0.000000284 0.000000136 37 1 0.000000112 -0.000000486 -0.000000118 38 1 0.000000003 -0.000001190 -0.000000523 39 1 -0.000000624 -0.000001299 -0.000000955 40 1 -0.000000498 -0.000000593 -0.000000560 41 1 -0.000000341 0.000000044 -0.000000168 42 1 -0.000000156 0.000001043 0.000000366 43 1 0.000000204 0.000001392 0.000000727 44 1 0.000000647 0.000000454 0.000000622 45 1 0.000000539 0.000000057 0.000000311 46 1 -0.000000789 0.000000540 -0.000000229 47 1 -0.000000791 0.000001035 -0.000000014 48 1 -0.000000689 0.000000990 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000041 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= -4.55D-13 DEPred=-5.58D-12 R= 8.15D-02 Trust test= 8.15D-02 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.83444611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000028 0.000004 NO Predicted change in Energy=-1.509591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979443 6.699205 2 9 0 -1.993399 10.817139 2.790044 3 9 0 2.391250 9.345357 -0.041547 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110923 11.214481 5.090746 6 7 0 2.125435 10.941165 5.939228 7 7 0 2.681443 12.650950 4.565648 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766271 4.199841 11.972368 10 6 0 3.039740 11.827361 5.584465 11 6 0 1.459942 12.231504 4.281589 12 6 0 -0.109706 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369708 7.119358 3.455902 16 6 0 -1.475291 7.895661 5.810219 17 6 0 -2.183647 7.277655 8.054277 18 6 0 -0.864023 7.030415 7.772158 19 6 0 2.981167 4.681892 11.262228 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110577 6.362920 10.063665 22 6 0 0.820027 5.787078 10.912864 23 6 0 2.016341 5.273747 10.389949 24 6 0 2.265936 5.345745 9.012314 25 6 0 1.325514 5.920994 8.171961 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709534 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997232 11.884330 6.085029 33 1 0 0.802089 12.631979 3.522953 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979398 4.143960 36 1 0 -2.733843 7.070007 8.960847 37 1 0 -1.020678 6.776301 10.485659 38 1 0 0.630840 5.739798 11.979831 39 1 0 3.190908 4.948744 8.607883 40 1 0 1.514028 5.969864 7.105404 41 1 0 1.960964 8.672112 2.421671 42 1 0 0.462181 10.806223 -0.986532 43 1 0 -1.566010 11.471828 0.357068 44 1 0 -0.941685 11.087886 4.836113 45 1 0 -0.251795 10.115168 6.146514 46 1 0 -0.489982 6.497029 3.635540 47 1 0 -2.265064 6.519401 3.637535 48 1 0 -1.371446 7.427341 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446988 3.884318 5.610107 2.852394 0.000000 6 N 5.938583 5.186283 6.195719 3.086689 1.350502 7 N 7.633006 5.326329 5.677799 4.515619 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141582 9.011315 10.179036 10 C 7.218849 5.844812 6.183276 4.074113 2.083198 11 C 6.596154 4.018793 5.280785 3.826964 1.345691 12 C 4.088703 3.015402 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715541 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268573 17 C 1.714640 6.346359 9.526145 4.977155 5.927504 18 C 2.543228 6.358949 8.775520 4.072238 5.347597 19 C 8.188873 11.582981 12.242191 7.976690 9.179310 20 C 3.982868 7.642692 9.472002 4.748936 6.060294 21 C 4.699278 8.734451 10.829099 6.071588 7.054051 22 C 6.073834 9.959773 11.624509 6.958526 7.964822 23 C 6.764683 10.225740 11.204226 6.763325 8.012095 24 C 6.297187 9.316369 9.898737 5.606871 7.152260 25 C 4.981853 7.997028 8.962353 4.468997 6.128699 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611390 1.354436 4.068842 3.688089 3.682702 32 H 8.006542 6.919789 6.823525 4.796577 3.125392 33 H 6.777112 3.412558 5.102252 4.320577 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292962 6.231536 3.357353 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851028 37 H 4.423465 8.746259 11.360606 6.574192 7.303852 38 H 6.770121 10.822116 12.673304 7.979560 8.812612 39 H 7.122451 9.755119 9.735620 5.795047 7.480378 40 H 4.926398 7.377021 7.952508 3.622032 5.632703 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150816 2.316420 6.159256 3.361929 2.072212 45 H 3.497267 3.846016 6.772769 2.721229 2.044538 46 H 4.208526 4.651718 5.471329 2.630653 5.189882 47 H 3.463542 4.388917 6.572894 3.945770 5.962625 48 H 4.611341 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445732 0.000000 9 N 9.194377 11.289712 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975581 0.000000 11 C 2.203547 1.322380 5.676520 11.356709 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970499 10.011733 4.295823 14 C 4.612069 5.903649 2.477588 10.051342 5.733579 15 C 5.743616 6.945636 3.172191 10.364943 6.792592 16 C 4.717729 6.437404 1.305059 8.894107 5.991222 17 C 6.038453 8.044372 2.306735 7.760535 7.354153 18 C 5.252662 7.378513 1.378669 6.862472 6.560188 19 C 8.261060 10.413448 6.486665 1.163211 9.126782 20 C 5.643296 7.882910 2.462904 5.393126 6.869457 21 C 6.555231 8.806979 3.732661 4.832392 7.736139 22 C 7.280505 9.532301 4.877858 3.510302 8.354878 23 C 7.206973 9.422737 5.089866 2.592215 8.190842 24 C 6.385321 8.562214 4.252118 3.510843 7.372942 25 C 5.552215 7.754763 2.871216 4.833503 6.672247 26 C 4.023641 4.382609 4.427036 11.345403 4.659531 27 C 4.397730 4.502631 5.181923 11.509090 4.787842 28 C 5.483454 5.080323 6.531408 12.822023 5.635273 29 C 6.176064 5.530506 7.208081 13.915275 6.306243 30 C 5.916407 5.428752 6.690540 13.790251 6.208801 31 C 4.909163 4.873856 5.366007 12.571994 5.434685 32 H 2.101058 2.151169 6.370478 9.683258 1.081943 33 H 3.232411 2.149312 6.169838 12.299591 3.147114 34 H 3.262024 5.057116 1.907288 8.163256 4.409799 35 H 5.086765 6.131312 3.322083 10.947810 6.144510 36 H 6.908591 8.932526 3.350790 7.717421 8.207718 37 H 6.922005 9.124896 4.073554 5.635897 8.125387 38 H 8.110297 10.341137 5.835954 3.493201 9.152154 39 H 6.645756 8.713392 4.891959 3.494518 7.515270 40 H 5.142724 7.242246 2.525483 5.647382 6.241099 41 H 4.189135 4.576776 4.923735 10.699353 4.595935 42 H 7.123957 6.257383 8.281095 14.916246 7.131937 43 H 6.713335 6.094533 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085977 10.978896 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985255 2.990135 9.638229 6.683539 47 H 6.642761 7.932542 3.470416 10.546412 7.752801 48 H 6.086724 6.954825 4.179229 11.326939 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214536 4.789571 4.817726 3.915581 4.672537 18 C 6.681034 4.387799 4.270130 3.670766 4.346688 19 C 10.394233 8.972026 8.928024 8.919940 9.263373 20 C 7.400216 5.369015 5.282798 4.933538 5.478286 21 C 8.386847 6.411909 6.528339 6.146304 6.769057 22 C 9.268976 7.492021 7.594924 7.344602 7.885188 23 C 9.275345 7.683392 7.629002 7.543366 7.934268 24 C 8.393037 6.839671 6.597891 6.599035 6.872941 25 C 7.414554 5.641176 5.342677 5.237062 5.562510 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770110 4.655281 29 C 4.715286 5.090103 4.354547 5.125932 5.093426 30 C 4.372145 4.400193 3.851721 4.424444 4.634137 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601432 4.874305 5.925385 34 H 4.414066 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131687 5.747491 5.877019 4.951738 5.671659 37 H 8.625729 6.564966 6.820700 6.312897 7.046772 38 H 10.104088 8.352786 8.556481 8.275317 8.863562 39 H 8.645904 7.296824 6.939015 7.074727 7.214824 40 H 6.869133 5.155110 4.627033 4.613639 4.791256 41 H 4.047171 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056733 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777427 7.956297 7.073804 8.928096 7.173416 33 H 5.731558 7.623405 7.225593 11.307018 8.092835 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940738 37 H 4.829015 2.741436 2.729872 4.583053 2.163398 38 H 6.866414 5.069153 4.648098 2.675473 3.408062 39 H 6.187460 5.883549 4.634032 2.675957 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379929 5.139738 5.008939 9.885367 6.130798 45 H 2.556609 3.927224 3.540232 8.132838 4.485809 46 H 2.766990 4.796156 4.187603 8.573795 5.083957 47 H 2.690425 4.482096 4.395357 9.435853 5.582045 48 H 3.436361 5.706849 5.403199 10.241528 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036426 9.077381 9.031161 7.922439 6.712281 27 C 8.698172 9.605368 9.359122 8.136809 7.052801 28 C 10.081422 10.988589 10.717536 9.473039 8.413662 29 C 10.846769 11.853616 11.708623 10.518432 9.377621 30 C 10.332339 11.439341 11.457361 10.361723 9.131677 31 C 8.978986 10.109990 10.189820 9.146861 7.884980 32 H 7.949190 8.401138 8.133639 7.370175 6.859646 33 H 9.105766 10.072923 10.137733 9.239326 8.180744 34 H 5.103198 5.998820 5.846317 4.729861 3.535677 35 H 6.804422 8.074367 8.403194 7.546273 6.171285 36 H 2.932184 4.252795 5.275711 5.289000 4.291964 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247649 9.040216 8.662875 7.388795 6.406113 42 H 11.923835 12.919578 12.745510 11.534612 10.415796 43 H 11.065136 12.224335 12.325102 11.275016 10.012254 44 H 7.095304 8.254035 8.567335 7.791128 6.554758 45 H 5.426175 6.526810 6.825726 6.107305 4.917462 46 H 6.440708 7.428297 7.307538 6.150629 4.920057 47 H 6.779487 7.936277 8.091797 7.127109 5.814754 48 H 7.831960 8.934997 8.935016 7.822220 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616328 6.436193 7.197889 7.207487 33 H 3.174466 3.708080 4.121961 4.109840 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340740 9.143907 10.514529 11.166454 10.527534 38 H 10.055708 10.629363 12.014951 12.850713 12.390328 39 H 8.144587 8.173926 9.455439 10.593009 10.578302 40 H 5.893382 6.117244 7.455104 8.467744 8.313728 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731940 5.436453 5.219780 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040854 4.990949 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860976 8.761017 8.544533 5.215984 5.207847 37 H 9.150454 8.404578 9.278509 5.631551 6.818166 38 H 11.044742 9.156231 10.911016 7.022307 8.942667 39 H 9.441103 7.424104 9.518145 5.019119 8.084067 40 H 7.126770 6.495258 7.597670 2.752092 5.630490 41 H 3.369654 5.280618 4.270405 3.172604 4.523829 42 H 3.390749 7.979089 4.876922 6.933497 6.066672 43 H 2.136507 7.995584 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673829 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022951 46 H 4.246891 7.426850 6.270545 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512168 48 H 3.062227 7.887437 5.749499 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312196 0.000000 38 H 4.712198 2.456501 0.000000 39 H 6.302937 4.960188 4.306942 0.000000 40 H 4.764178 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804101 10.085936 7.324305 5.425794 42 H 11.096136 12.249503 13.922057 11.567576 9.485577 43 H 9.734725 11.177375 13.144236 11.543606 9.235706 44 H 6.030640 7.107277 9.061324 8.306241 6.113457 45 H 4.832602 5.528779 7.345100 6.678508 4.606641 46 H 5.807074 6.876319 8.453214 6.377329 4.041523 47 H 5.372203 6.965005 8.864984 7.545790 5.158453 48 H 6.702994 8.111935 9.924032 8.087226 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771801 0.000000 46 H 3.494510 6.390565 6.054324 4.766695 4.410516 47 H 4.896102 6.869987 5.981361 4.904995 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671804017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000022 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1110 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2296 2094. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000024 0.000000732 0.000000270 2 9 0.000000297 0.000001103 0.000000690 3 9 -0.000000466 0.000000353 -0.000000116 4 8 -0.000000150 -0.000000056 -0.000000106 5 7 0.000000598 -0.000000103 0.000000372 6 7 0.000000853 -0.000000670 0.000000100 7 7 0.000001015 -0.000000485 0.000000471 8 7 -0.000000317 0.000000115 -0.000000158 9 7 -0.000000449 -0.000002029 -0.000001183 10 6 0.000000934 -0.000000736 0.000000223 11 6 0.000001071 -0.000000150 0.000000453 12 6 0.000000420 0.000000117 0.000000431 13 6 0.000000042 0.000000375 0.000000110 14 6 -0.000000207 0.000000707 0.000000215 15 6 -0.000000601 0.000000774 -0.000000031 16 6 0.000000035 0.000000427 0.000000100 17 6 -0.000000060 0.000000263 0.000000169 18 6 -0.000000164 -0.000000042 -0.000000126 19 6 -0.000000271 -0.000001798 -0.000000884 20 6 -0.000000184 -0.000000507 -0.000000223 21 6 -0.000000048 -0.000000626 -0.000000297 22 6 -0.000000082 -0.000001041 -0.000000529 23 6 -0.000000375 -0.000001257 -0.000000771 24 6 -0.000000460 -0.000001149 -0.000000812 25 6 -0.000000358 -0.000000771 -0.000000571 26 6 -0.000000062 0.000000547 0.000000249 27 6 -0.000000215 0.000000360 -0.000000003 28 6 -0.000000227 0.000000492 0.000000115 29 6 -0.000000151 0.000000924 0.000000325 30 6 0.000000102 0.000001099 0.000000469 31 6 0.000000172 0.000000889 0.000000518 32 1 0.000001005 -0.000001126 0.000000096 33 1 0.000000890 0.000000181 0.000000611 34 1 -0.000000165 -0.000000151 -0.000000134 35 1 -0.000000049 0.000000926 0.000000385 36 1 0.000000063 0.000000278 0.000000150 37 1 0.000000136 -0.000000428 -0.000000135 38 1 0.000000036 -0.000001165 -0.000000495 39 1 -0.000000620 -0.000001351 -0.000000950 40 1 -0.000000542 -0.000000608 -0.000000590 41 1 -0.000000323 0.000000052 -0.000000194 42 1 -0.000000155 0.000001040 0.000000368 43 1 0.000000195 0.000001389 0.000000734 44 1 0.000000649 0.000000477 0.000000537 45 1 0.000000531 0.000000042 0.000000359 46 1 -0.000000824 0.000000540 -0.000000247 47 1 -0.000000805 0.000001044 -0.000000006 48 1 -0.000000692 0.000001001 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000609 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 0.000000033 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= -1.41D-11 DEPred=-1.51D-11 R= 9.34D-01 Trust test= 9.34D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.39979427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-9.016660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391259 9.345367 -0.041543 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110915 11.214486 5.090747 6 7 0 2.125431 10.941170 5.939223 7 7 0 2.681423 12.650971 4.565656 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972365 10 6 0 3.039729 11.827376 5.584466 11 6 0 1.459924 12.231517 4.281597 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379648 15 6 0 -1.369698 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110559 6.362954 10.063669 22 6 0 0.820043 5.787108 10.912867 23 6 0 2.016338 5.273738 10.389948 24 6 0 2.265917 5.345702 9.012307 25 6 0 1.325498 5.920955 8.171955 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188314 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659564 29 6 0 0.339078 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997222 11.884349 6.085027 33 1 0 0.802066 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143954 36 1 0 -2.733837 7.070016 8.960850 37 1 0 -1.020644 6.776367 10.485666 38 1 0 0.630870 5.739856 11.979838 39 1 0 3.190874 4.948670 8.607873 40 1 0 1.513997 5.969800 7.105394 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489971 6.497025 3.635541 47 1 0 -2.265054 6.519393 3.637531 48 1 0 -1.371434 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446978 3.884316 5.610105 2.852397 0.000000 6 N 5.938578 5.186280 6.195709 3.086687 1.350502 7 N 7.632995 5.326325 5.677807 4.515628 2.192191 8 N 2.556053 5.270877 7.406148 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179048 10 C 7.218842 5.844808 6.183272 4.074117 2.083198 11 C 6.596142 4.018790 5.280794 3.826973 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179321 20 C 3.982868 7.642691 9.472003 4.748936 6.060297 21 C 4.699279 8.734439 10.829090 6.071576 7.054028 22 C 6.073834 9.959763 11.624501 6.958517 7.964805 23 C 6.764682 10.225741 11.204228 6.763326 8.012103 24 C 6.297185 9.316379 9.898750 5.606885 7.152293 25 C 4.981851 7.997038 8.962366 4.469012 6.128732 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682700 32 H 8.006537 6.919786 6.823518 4.796579 3.125392 33 H 6.777097 3.412555 5.102270 4.320588 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249602 35 H 2.845803 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851018 37 H 4.423467 8.746237 11.360589 6.574170 7.303807 38 H 6.770123 10.822101 12.673290 7.979545 8.812582 39 H 7.122449 9.755137 9.735642 5.795070 7.480431 40 H 4.926394 7.377041 7.952532 3.622065 5.632762 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497256 3.846016 6.772768 2.721229 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189884 47 H 3.463552 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445740 0.000000 9 N 9.194394 11.289734 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975603 0.000000 11 C 2.203547 1.322380 5.676526 11.356725 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364937 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038449 8.044364 2.306736 7.760534 7.354147 18 C 5.252663 7.378513 1.378669 6.862472 6.560189 19 C 8.261075 10.413468 6.486665 1.163211 9.126802 20 C 5.643301 7.882915 2.462904 5.393125 6.869464 21 C 6.555209 8.806955 3.732658 4.832392 7.736115 22 C 7.280489 9.532284 4.877856 3.510303 8.354861 23 C 7.206985 9.422753 5.089865 2.592215 8.190858 24 C 6.385362 8.562261 4.252121 3.510843 7.372990 25 C 5.552256 7.754808 2.871219 4.833503 6.672294 26 C 4.023635 4.382612 4.427037 11.345405 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822025 5.635269 29 C 6.176056 5.530508 7.208082 13.915278 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873856 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370486 9.683285 1.081943 33 H 3.232411 2.149312 6.169842 12.299605 3.147114 34 H 3.262026 5.057126 1.907289 8.163257 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932515 3.350790 7.717418 8.207711 37 H 6.921959 9.124844 4.073549 5.635898 8.125336 38 H 8.110266 10.341101 5.835951 3.493201 9.152120 39 H 6.645819 8.713466 4.891963 3.494518 7.515346 40 H 5.142794 7.242320 2.525489 5.647382 6.241176 41 H 4.189127 4.576786 4.923736 10.699356 4.595934 42 H 7.123949 6.257385 8.281096 14.916248 7.131932 43 H 6.713330 6.094530 7.452685 14.704770 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985264 2.990131 9.638221 6.683542 47 H 6.642760 7.932546 3.470413 10.546405 7.752803 48 H 6.086720 6.954829 4.179226 11.326932 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214526 4.789563 4.817723 3.915582 4.672541 18 C 6.681032 4.387796 4.270129 3.670766 4.346688 19 C 10.394247 8.972032 8.928026 8.919939 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386823 6.411889 6.528327 6.146300 6.769060 22 C 9.268959 7.492006 7.594915 7.344599 7.885188 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393075 6.839692 6.597904 6.599037 6.872932 25 C 7.414591 5.641199 5.342691 5.237064 5.562500 26 C 3.319224 2.518462 1.525002 2.538022 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131675 5.747482 5.877016 4.951739 5.671664 37 H 8.625680 6.564928 6.820677 6.312890 7.046778 38 H 10.104054 8.352761 8.556467 8.275312 8.863566 39 H 8.645965 7.296859 6.939037 7.074732 7.214811 40 H 6.869196 5.155152 4.627061 4.613645 4.791239 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519609 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777429 7.956293 7.073808 8.928121 7.173425 33 H 5.731556 7.623393 7.225590 11.307030 8.092836 34 H 2.423436 4.173217 3.158107 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059195 9.629652 13.924256 10.616625 43 H 6.521812 8.787464 8.671935 13.627274 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927214 3.540228 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573788 5.083954 47 H 2.690426 4.482103 4.395358 9.435847 5.582045 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031162 7.922451 6.712294 27 C 8.698162 9.605360 9.359124 8.136821 7.052814 28 C 10.081412 10.988581 10.717538 9.473051 8.413674 29 C 10.846759 11.853607 11.708625 10.518444 9.377632 30 C 10.332329 11.439332 11.457362 10.361734 9.131688 31 C 8.978974 10.109981 10.189821 9.146872 7.884991 32 H 7.949167 8.401122 8.133659 7.370230 6.859697 33 H 9.105742 10.072905 10.137742 9.239360 8.180778 34 H 5.103188 5.998812 5.846318 4.729873 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247640 9.040209 8.662877 7.388809 6.406127 42 H 11.923825 12.919569 12.745512 11.534623 10.415807 43 H 11.065125 12.224326 12.325103 11.275026 10.012264 44 H 7.095284 8.254020 8.567338 7.791147 6.554778 45 H 5.426153 6.526794 6.825729 6.107327 4.917486 46 H 6.440711 7.428297 7.307532 6.150616 4.920044 47 H 6.779496 7.936283 8.091792 7.127094 5.814739 48 H 7.831961 8.934997 8.935011 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197883 7.207481 33 H 3.174476 3.708096 4.121977 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340719 9.143887 10.514510 11.166434 10.527513 38 H 10.055694 10.629349 12.014937 12.850698 12.390313 39 H 8.144607 8.173948 9.455460 10.593030 10.578321 40 H 5.893407 6.117270 7.455128 8.467766 8.313749 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761011 8.544518 5.215982 5.207847 37 H 9.150433 8.404527 9.278460 5.631532 6.818158 38 H 11.044727 9.156196 10.910983 7.022294 8.942662 39 H 9.441123 7.424189 9.518200 5.019140 8.084073 40 H 7.126791 6.495340 7.597728 2.752124 5.630496 41 H 3.369654 5.280614 4.270422 3.172605 4.523830 42 H 3.390749 7.979082 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120279 6.556898 4.579149 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887436 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804083 10.085923 7.324329 5.425823 42 H 11.096135 12.249483 13.922043 11.567596 9.485598 43 H 9.734722 11.177354 13.144221 11.543625 9.235726 44 H 6.030629 7.107238 9.061299 8.306273 6.113493 45 H 4.832591 5.528737 7.345073 6.678544 4.606684 46 H 5.807079 6.876325 8.453217 6.377312 4.041502 47 H 5.372212 6.965022 8.864995 7.545768 5.158426 48 H 6.702999 8.111939 9.924033 8.087215 5.702659 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669584611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000017 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3085 1699. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3137 1508. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000072 0.000000738 0.000000354 2 9 0.000000326 0.000001110 0.000000661 3 9 -0.000000441 0.000000328 -0.000000122 4 8 -0.000000151 -0.000000039 -0.000000113 5 7 0.000000903 -0.000000243 0.000000407 6 7 0.000000555 -0.000000453 0.000000120 7 7 0.000001179 -0.000000449 0.000000309 8 7 -0.000000171 0.000000021 0.000000020 9 7 -0.000000432 -0.000002049 -0.000001168 10 6 0.000000960 -0.000000912 0.000000302 11 6 0.000000636 -0.000000201 0.000000541 12 6 0.000000594 0.000000290 0.000000348 13 6 0.000000022 0.000000304 0.000000197 14 6 -0.000000176 0.000000643 0.000000125 15 6 -0.000000671 0.000000840 -0.000000020 16 6 -0.000000117 0.000000414 0.000000190 17 6 0.000000017 0.000000264 0.000000091 18 6 -0.000000063 -0.000000021 -0.000000210 19 6 -0.000000225 -0.000001792 -0.000000844 20 6 -0.000000202 -0.000000469 -0.000000371 21 6 -0.000000055 -0.000000642 -0.000000377 22 6 -0.000000231 -0.000001008 -0.000000471 23 6 -0.000000310 -0.000001295 -0.000000793 24 6 -0.000000443 -0.000001111 -0.000000886 25 6 -0.000000483 -0.000000675 -0.000000559 26 6 -0.000000005 0.000000517 0.000000209 27 6 -0.000000230 0.000000330 0.000000047 28 6 -0.000000276 0.000000550 0.000000056 29 6 -0.000000101 0.000000899 0.000000332 30 6 0.000000064 0.000001094 0.000000571 31 6 0.000000106 0.000000906 0.000000441 32 1 0.000001063 -0.000001135 0.000000108 33 1 0.000000940 0.000000215 0.000000615 34 1 -0.000000172 -0.000000130 -0.000000183 35 1 -0.000000037 0.000000950 0.000000396 36 1 -0.000000004 0.000000287 0.000000124 37 1 0.000000137 -0.000000494 -0.000000113 38 1 0.000000021 -0.000001198 -0.000000476 39 1 -0.000000585 -0.000001326 -0.000000946 40 1 -0.000000494 -0.000000603 -0.000000539 41 1 -0.000000340 0.000000044 -0.000000169 42 1 -0.000000155 0.000001042 0.000000364 43 1 0.000000202 0.000001391 0.000000727 44 1 0.000000642 0.000000447 0.000000621 45 1 0.000000538 0.000000057 0.000000304 46 1 -0.000000784 0.000000538 -0.000000227 47 1 -0.000000790 0.000001037 -0.000000013 48 1 -0.000000688 0.000000989 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000609 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 0.000000042 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= 4.09D-12 DEPred=-9.02D-12 R=-4.54D-01 Trust test=-4.54D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.32114614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55477 -0.00000 0.00000 -0.00001 -0.00001 -1.55477 D15 2.58225 -0.00000 0.00000 -0.00001 -0.00001 2.58224 D16 0.54377 -0.00000 0.00000 -0.00001 -0.00001 0.54376 D17 1.55441 -0.00000 0.00000 -0.00001 -0.00001 1.55440 D18 -0.59176 -0.00000 0.00000 -0.00001 -0.00001 -0.59177 D19 -2.63024 -0.00000 0.00000 -0.00001 -0.00001 -2.63025 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 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0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.206359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979441 6.699204 2 9 0 -1.993399 10.817140 2.790045 3 9 0 2.391248 9.345355 -0.041549 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110925 11.214480 5.090746 6 7 0 2.125435 10.941163 5.939229 7 7 0 2.681447 12.650946 4.565649 8 7 0 -0.489315 7.380109 6.492300 9 7 0 3.766273 4.199845 11.972369 10 6 0 3.039742 11.827357 5.584467 11 6 0 1.459946 12.231501 4.281589 12 6 0 -0.109705 10.439036 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344489 4.379651 15 6 0 -1.369710 7.119360 3.455902 16 6 0 -1.475291 7.895661 5.810219 17 6 0 -2.183647 7.277653 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981168 4.681895 11.262229 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110580 6.362915 10.063664 22 6 0 0.820025 5.787074 10.912863 23 6 0 2.016341 5.273749 10.389950 24 6 0 2.265940 5.345752 9.012315 25 6 0 1.325517 5.921000 8.171962 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188307 9.284857 1.974574 28 6 0 1.302950 9.709533 0.659560 29 6 0 0.339072 10.493222 0.044142 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997234 11.884325 6.085031 33 1 0 0.802094 12.631977 3.522952 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210885 8.979399 4.143960 36 1 0 -2.733844 7.070003 8.960846 37 1 0 -1.020683 6.776291 10.485658 38 1 0 0.630835 5.739789 11.979830 39 1 0 3.190914 4.948756 8.607885 40 1 0 1.514033 5.969875 7.105405 41 1 0 1.960963 8.672111 2.421670 42 1 0 0.462180 10.806223 -0.986532 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941683 11.087887 4.836112 45 1 0 -0.251795 10.115168 6.146514 46 1 0 -0.489984 6.497029 3.635539 47 1 0 -2.265067 6.519402 3.637536 48 1 0 -1.371449 7.427343 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446990 3.884319 5.610107 2.852393 0.000000 6 N 5.938584 5.186283 6.195721 3.086689 1.350502 7 N 7.633008 5.326331 5.677800 4.515617 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384919 9 N 9.349232 12.699508 13.141582 9.011316 10.179033 10 C 7.218851 5.844813 6.183278 4.074112 2.083198 11 C 6.596157 4.018795 5.280784 3.826962 1.345691 12 C 4.088705 3.015402 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597501 2.963547 5.059276 16 C 1.737233 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346360 9.526145 4.977155 5.927505 18 C 2.543228 6.358949 8.775520 4.072239 5.347597 19 C 8.188874 11.582981 12.242191 7.976690 9.179307 20 C 3.982868 7.642692 9.472002 4.748936 6.060293 21 C 4.699278 8.734453 10.829100 6.071589 7.054053 22 C 6.073834 9.959774 11.624510 6.958528 7.964823 23 C 6.764683 10.225740 11.204226 6.763325 8.012092 24 C 6.297187 9.316367 9.898736 5.606869 7.152253 25 C 4.981854 7.997026 8.962352 4.468995 6.128692 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715116 31 C 5.611391 1.354436 4.068842 3.688089 3.682703 32 H 8.006543 6.919791 6.823528 4.796575 3.125392 33 H 6.777115 3.412561 5.102250 4.320575 2.136037 34 H 4.099456 4.781286 5.739728 0.977968 3.249596 35 H 2.845804 2.292963 6.231536 3.357353 4.114172 36 H 2.448624 7.257278 10.605984 6.040935 6.851029 37 H 4.423465 8.746262 11.360609 6.574195 7.303858 38 H 6.770121 10.822118 12.673306 7.979562 8.812615 39 H 7.122451 9.755116 9.735618 5.795043 7.480368 40 H 4.926399 7.377018 7.952504 3.622027 5.632693 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444256 44 H 4.150820 2.316420 6.159255 3.361929 2.072212 45 H 3.497269 3.846015 6.772769 2.721229 2.044538 46 H 4.208524 4.651717 5.471328 2.630653 5.189882 47 H 3.463540 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467547 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445730 0.000000 9 N 9.194373 11.289706 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975574 0.000000 11 C 2.203547 1.322380 5.676519 11.356705 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298019 4.422615 2.970499 10.011733 4.295823 14 C 4.612068 5.903648 2.477588 10.051343 5.733579 15 C 5.743616 6.945636 3.172192 10.364945 6.792591 16 C 4.717727 6.437403 1.305059 8.894108 5.991220 17 C 6.038453 8.044373 2.306735 7.760535 7.354153 18 C 5.252660 7.378512 1.378669 6.862473 6.560185 19 C 8.261055 10.413443 6.486666 1.163211 9.126776 20 C 5.643293 7.882907 2.462904 5.393126 6.869453 21 C 6.555232 8.806981 3.732662 4.832392 7.736140 22 C 7.280506 9.532301 4.877859 3.510303 8.354877 23 C 7.206968 9.422732 5.089866 2.592215 8.190836 24 C 6.385312 8.562204 4.252118 3.510844 7.372931 25 C 5.552206 7.754754 2.871216 4.833503 6.672237 26 C 4.023642 4.382609 4.427036 11.345403 4.659532 27 C 4.397732 4.502631 5.181923 11.509090 4.787843 28 C 5.483457 5.080324 6.531408 12.822023 5.635276 29 C 6.176066 5.530508 7.208081 13.915275 6.306246 30 C 5.916409 5.428754 6.690540 13.790251 6.208803 31 C 4.909164 4.873858 5.366007 12.571994 5.434687 32 H 2.101058 2.151169 6.370475 9.683250 1.081943 33 H 3.232411 2.149312 6.169837 12.299588 3.147114 34 H 3.262022 5.057114 1.907288 8.163256 4.409797 35 H 5.086765 6.131312 3.322083 10.947810 6.144510 36 H 6.908591 8.932528 3.350790 7.717422 8.207719 37 H 6.922010 9.124903 4.073555 5.635897 8.125392 38 H 8.110300 10.341140 5.835954 3.493201 9.152157 39 H 6.645743 8.713378 4.891958 3.494518 7.515255 40 H 5.142711 7.242232 2.525482 5.647382 6.241085 41 H 4.189137 4.576775 4.923734 10.699353 4.595936 42 H 7.123960 6.257385 8.281095 14.916246 7.131941 43 H 6.713337 6.094536 7.452685 14.704768 6.976035 44 H 3.262761 3.955171 4.085978 10.978895 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985254 2.990136 9.638232 6.683538 47 H 6.642760 7.932542 3.470417 10.546414 7.752801 48 H 6.086724 6.954825 4.179230 11.326941 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214537 4.789573 4.817727 3.915581 4.672536 18 C 6.681033 4.387800 4.270130 3.670766 4.346688 19 C 10.394229 8.972026 8.928024 8.919941 9.263375 20 C 7.400214 5.369015 5.282798 4.933538 5.478287 21 C 8.386849 6.411912 6.528340 6.146304 6.769057 22 C 9.268977 7.492023 7.594925 7.344603 7.885188 23 C 9.275342 7.683391 7.629002 7.543366 7.934270 24 C 8.393029 6.839667 6.597889 6.599035 6.872944 25 C 7.414546 5.641172 5.342675 5.237062 5.562512 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372146 4.400193 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637668 7.643383 33 H 1.081055 2.858711 3.601431 4.874305 5.925384 34 H 4.414064 2.665860 1.923667 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131690 5.747493 5.877020 4.951738 5.671658 37 H 8.625735 6.564972 6.820703 6.312898 7.046771 38 H 10.104091 8.352790 8.556484 8.275317 8.863562 39 H 8.645893 7.296818 6.939012 7.074727 7.214827 40 H 6.869121 5.155103 4.627029 4.613639 4.791259 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013520 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028530 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774379 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452422 2.425325 25 C 4.161928 3.764119 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853698 8.745299 29 C 6.579276 8.992566 8.553403 12.907272 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616152 11.491722 7.770022 32 H 6.777425 7.956296 7.073801 8.928088 7.173411 33 H 5.731558 7.623407 7.225594 11.307014 8.092834 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080603 2.216027 6.607631 2.940738 37 H 4.829015 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627273 9.876285 44 H 3.379930 5.139741 5.008941 9.885367 6.130799 45 H 2.556609 3.927226 3.540233 8.132838 4.485810 46 H 2.766990 4.796155 4.187603 8.573798 5.083958 47 H 2.690425 4.482094 4.395357 9.435855 5.582046 48 H 3.436361 5.706848 5.403199 10.241530 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036428 9.077382 9.031161 7.922437 6.712279 27 C 8.698174 9.605370 9.359122 8.136807 7.052799 28 C 10.081423 10.988591 10.717537 9.473038 8.413660 29 C 10.846771 11.853617 11.708623 10.518430 9.377619 30 C 10.332341 11.439342 11.457361 10.361721 9.131676 31 C 8.978987 10.109991 10.189820 9.146860 7.884978 32 H 7.949190 8.401136 8.133632 7.370163 6.859635 33 H 9.105769 10.072925 10.137730 9.239319 8.180738 34 H 5.103200 5.998822 5.846317 4.729859 3.535675 35 H 6.804422 8.074367 8.403194 7.546272 6.171284 36 H 2.932183 4.252794 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662875 7.388793 6.406111 42 H 11.923837 12.919579 12.745510 11.534610 10.415795 43 H 11.065138 12.224337 12.325102 11.275014 10.012252 44 H 7.095308 8.254038 8.567335 7.791125 6.554755 45 H 5.426178 6.526813 6.825726 6.107302 4.917459 46 H 6.440708 7.428298 7.307540 6.150632 4.920060 47 H 6.779486 7.936277 8.091798 7.127112 5.814757 48 H 7.831960 8.934998 8.935018 7.822222 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436196 7.197893 7.207490 33 H 3.174465 3.708078 4.121959 4.109839 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302186 8.312451 9.600738 10.033386 9.220699 37 H 8.340743 9.143909 10.514532 11.166457 10.527537 38 H 10.055711 10.629366 12.014954 12.850715 12.390330 39 H 8.144584 8.173923 9.455436 10.593007 10.578299 40 H 5.893378 6.117240 7.455100 8.467741 8.313725 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653416 4.731939 5.436453 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040852 4.990947 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860977 8.761017 8.544537 5.215984 5.207847 37 H 9.150457 8.404583 9.278516 5.631554 6.818166 38 H 11.044744 9.156233 10.911020 7.022309 8.942667 39 H 9.441101 7.424086 9.518134 5.019116 8.084067 40 H 7.126767 6.495242 7.597660 2.752086 5.630489 41 H 3.369654 5.280619 4.270402 3.172604 4.523829 42 H 3.390749 7.979093 4.876922 6.933497 6.066673 43 H 2.136507 7.995587 4.120277 6.556898 4.579150 44 H 2.813146 5.156260 2.673829 3.644904 2.556496 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246890 7.426849 6.270544 2.645875 3.063030 47 H 4.426081 8.601688 6.839896 3.874087 2.512168 48 H 3.062226 7.887437 5.749498 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712196 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804104 10.085939 7.324302 5.425790 42 H 11.096136 12.249505 13.922059 11.567573 9.485574 43 H 9.734726 11.177378 13.144238 11.543603 9.235703 44 H 6.030644 7.107283 9.061328 8.306236 6.113451 45 H 4.832604 5.528785 7.345104 6.678503 4.606634 46 H 5.807073 6.876318 8.453214 6.377333 4.041528 47 H 5.372202 6.965002 8.864982 7.545795 5.158459 48 H 6.702993 8.111935 9.924032 8.087229 5.702675 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771801 0.000000 46 H 3.494510 6.390564 6.054323 4.766695 4.410517 47 H 4.896101 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128206 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671900154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2224 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2046 999. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000035 0.000000721 0.000000264 2 9 0.000000298 0.000001102 0.000000690 3 9 -0.000000466 0.000000353 -0.000000115 4 8 -0.000000147 -0.000000061 -0.000000108 5 7 0.000000552 -0.000000063 0.000000302 6 7 0.000000940 -0.000000726 0.000000225 7 7 0.000000915 -0.000000571 0.000000491 8 7 -0.000000282 0.000000115 -0.000000188 9 7 -0.000000428 -0.000002044 -0.000001164 10 6 0.000000942 -0.000000668 0.000000154 11 6 0.000001168 -0.000000034 0.000000411 12 6 0.000000371 0.000000073 0.000000421 13 6 0.000000033 0.000000339 0.000000107 14 6 -0.000000199 0.000000701 0.000000233 15 6 -0.000000608 0.000000782 -0.000000027 16 6 -0.000000054 0.000000473 0.000000034 17 6 -0.000000073 0.000000276 0.000000147 18 6 -0.000000184 -0.000000070 -0.000000020 19 6 -0.000000376 -0.000001731 -0.000000980 20 6 -0.000000180 -0.000000501 -0.000000236 21 6 -0.000000017 -0.000000643 -0.000000276 22 6 -0.000000012 -0.000001071 -0.000000550 23 6 -0.000000379 -0.000001255 -0.000000774 24 6 -0.000000459 -0.000001162 -0.000000724 25 6 -0.000000340 -0.000000784 -0.000000543 26 6 -0.000000047 0.000000551 0.000000243 27 6 -0.000000212 0.000000360 -0.000000007 28 6 -0.000000230 0.000000493 0.000000119 29 6 -0.000000140 0.000000920 0.000000321 30 6 0.000000098 0.000001103 0.000000470 31 6 0.000000159 0.000000894 0.000000524 32 1 0.000000988 -0.000001139 0.000000100 33 1 0.000000903 0.000000160 0.000000642 34 1 -0.000000163 -0.000000146 -0.000000137 35 1 -0.000000040 0.000000925 0.000000389 36 1 0.000000061 0.000000275 0.000000153 37 1 0.000000129 -0.000000423 -0.000000130 38 1 0.000000039 -0.000001159 -0.000000516 39 1 -0.000000638 -0.000001349 -0.000000947 40 1 -0.000000538 -0.000000613 -0.000000610 41 1 -0.000000327 0.000000054 -0.000000193 42 1 -0.000000156 0.000001041 0.000000367 43 1 0.000000194 0.000001390 0.000000733 44 1 0.000000649 0.000000485 0.000000539 45 1 0.000000532 0.000000043 0.000000379 46 1 -0.000000820 0.000000539 -0.000000248 47 1 -0.000000799 0.000001045 -0.000000008 48 1 -0.000000690 0.000001000 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000041 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= 2.68D-11 DEPred=-1.21D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.28209992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.208498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391259 9.345367 -0.041543 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125432 10.941170 5.939222 7 7 0 2.681422 12.650972 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199824 11.972366 10 6 0 3.039729 11.827377 5.584464 11 6 0 1.459924 12.231518 4.281596 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379648 15 6 0 -1.369698 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681878 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110559 6.362954 10.063669 22 6 0 0.820043 5.787108 10.912868 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265917 5.345701 9.012308 25 6 0 1.325498 5.920955 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659564 29 6 0 0.339078 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884350 6.085025 33 1 0 0.802065 12.631994 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070015 8.960850 37 1 0 -1.020645 6.776367 10.485666 38 1 0 0.630869 5.739855 11.979838 39 1 0 3.190874 4.948670 8.607873 40 1 0 1.513998 5.969800 7.105394 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 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6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179322 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829090 6.071576 7.054029 22 C 6.073834 9.959764 11.624502 6.958517 7.964806 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316379 9.898750 5.606885 7.152294 25 C 4.981851 7.997038 8.962366 4.469013 6.128733 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823517 4.796580 3.125392 33 H 6.777097 3.412554 5.102271 4.320589 2.136037 34 H 4.099454 4.781287 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746237 11.360589 6.574171 7.303808 38 H 6.770123 10.822101 12.673291 7.979545 8.812583 39 H 7.122449 9.755137 9.735643 5.795070 7.480432 40 H 4.926394 7.377041 7.952532 3.622065 5.632763 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444251 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194395 11.289737 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975606 0.000000 11 C 2.203547 1.322380 5.676526 11.356727 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970499 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364938 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261077 10.413470 6.486665 1.163211 9.126805 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555211 8.806957 3.732658 4.832392 7.736117 22 C 7.280491 9.532286 4.877856 3.510303 8.354863 23 C 7.206986 9.422755 5.089866 2.592215 8.190860 24 C 6.385363 8.562262 4.252121 3.510843 7.372992 25 C 5.552257 7.754809 2.871219 4.833503 6.672295 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176055 5.530507 7.208082 13.915279 6.306237 30 C 5.916400 5.428751 6.690540 13.790254 6.208795 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151168 6.370487 9.683288 1.081943 33 H 3.232411 2.149312 6.169842 12.299607 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932516 3.350790 7.717418 8.207712 37 H 6.921961 9.124846 4.073549 5.635898 8.125338 38 H 8.110268 10.341103 5.835951 3.493201 9.152122 39 H 6.645820 8.713468 4.891963 3.494518 7.515348 40 H 5.142794 7.242321 2.525489 5.647383 6.241178 41 H 4.189127 4.576786 4.923737 10.699356 4.595934 42 H 7.123948 6.257384 8.281096 14.916249 7.131931 43 H 6.713329 6.094529 7.452685 14.704771 6.976026 44 H 3.262763 3.955167 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752562 46 H 5.647806 6.985264 2.990131 9.638222 6.683543 47 H 6.642760 7.932547 3.470414 10.546405 7.752804 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789563 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394249 8.972032 8.928027 8.919940 9.263368 20 C 7.400220 5.369015 5.282798 4.933538 5.478285 21 C 8.386824 6.411889 6.528327 6.146300 6.769060 22 C 9.268960 7.492007 7.594915 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393076 6.839692 6.597904 6.599037 6.872932 25 C 7.414592 5.641199 5.342691 5.237064 5.562500 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414076 2.665862 1.923668 2.470438 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747482 5.877016 4.951739 5.671664 37 H 8.625681 6.564928 6.820678 6.312890 7.046778 38 H 10.104056 8.352762 8.556467 8.275312 8.863566 39 H 8.645966 7.296859 6.939037 7.074732 7.214811 40 H 6.869197 5.155152 4.627061 4.613645 4.791240 41 H 4.047182 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956295 7.073809 8.928124 7.173427 33 H 5.731556 7.623393 7.225590 11.307031 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616625 43 H 6.521812 8.787464 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573788 5.083954 47 H 2.690426 4.482103 4.395358 9.435847 5.582045 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031163 7.922451 6.712294 27 C 8.698162 9.605360 9.359124 8.136822 7.052815 28 C 10.081412 10.988582 10.717539 9.473052 8.413675 29 C 10.846759 11.853608 11.708625 10.518444 9.377633 30 C 10.332329 11.439332 11.457362 10.361734 9.131689 31 C 8.978975 10.109981 10.189821 9.146872 7.884992 32 H 7.949169 8.401125 8.133662 7.370232 6.859699 33 H 9.105742 10.072906 10.137743 9.239361 8.180778 34 H 5.103188 5.998812 5.846318 4.729873 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040209 8.662878 7.388809 6.406128 42 H 11.923826 12.919570 12.745512 11.534624 10.415808 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095284 8.254020 8.567338 7.791147 6.554778 45 H 5.426153 6.526794 6.825729 6.107327 4.917486 46 H 6.440711 7.428297 7.307532 6.150616 4.920044 47 H 6.779496 7.936283 8.091792 7.127094 5.814739 48 H 7.831961 8.934997 8.935011 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197881 7.207480 33 H 3.174476 3.708097 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340719 9.143887 10.514510 11.166434 10.527513 38 H 10.055694 10.629350 12.014938 12.850699 12.390314 39 H 8.144608 8.173948 9.455461 10.593030 10.578322 40 H 5.893407 6.117270 7.455128 8.467766 8.313749 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232138 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040861 4.990960 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761013 8.544519 5.215982 5.207847 37 H 9.150433 8.404530 9.278461 5.631532 6.818158 38 H 11.044728 9.156199 10.910985 7.022295 8.942662 39 H 9.441123 7.424191 9.518201 5.019140 8.084073 40 H 7.126791 6.495342 7.597728 2.752124 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523830 42 H 3.390749 7.979080 4.876935 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673822 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558526 3.022953 46 H 4.246894 7.426854 6.270557 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804083 10.085924 7.324329 5.425823 42 H 11.096135 12.249483 13.922043 11.567597 9.485598 43 H 9.734722 11.177354 13.144221 11.543625 9.235726 44 H 6.030629 7.107238 9.061299 8.306273 6.113493 45 H 4.832592 5.528737 7.345074 6.678543 4.606684 46 H 5.807079 6.876325 8.453217 6.377312 4.041502 47 H 5.372212 6.965022 8.864995 7.545768 5.158426 48 H 6.702999 8.111939 9.924033 8.087215 5.702659 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669108586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2461 581. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000005 0.000000717 0.000000383 2 9 0.000000325 0.000001108 0.000000662 3 9 -0.000000442 0.000000329 -0.000000116 4 8 -0.000000130 -0.000000041 -0.000000114 5 7 0.000000787 -0.000000303 0.000000389 6 7 0.000000606 -0.000000476 0.000000196 7 7 0.000001191 -0.000000547 0.000000405 8 7 -0.000000096 0.000000031 -0.000000081 9 7 -0.000000403 -0.000002068 -0.000001142 10 6 0.000000966 -0.000000782 0.000000168 11 6 0.000000744 -0.000000115 0.000000537 12 6 0.000000586 0.000000267 0.000000334 13 6 0.000000000 0.000000279 0.000000212 14 6 -0.000000169 0.000000632 0.000000153 15 6 -0.000000685 0.000000852 -0.000000013 16 6 -0.000000211 0.000000429 0.000000186 17 6 -0.000000051 0.000000290 0.000000062 18 6 -0.000000128 -0.000000025 -0.000000130 19 6 -0.000000388 -0.000001687 -0.000000992 20 6 -0.000000177 -0.000000472 -0.000000381 21 6 -0.000000069 -0.000000644 -0.000000310 22 6 -0.000000141 -0.000001044 -0.000000497 23 6 -0.000000228 -0.000001349 -0.000000726 24 6 -0.000000445 -0.000001131 -0.000000773 25 6 -0.000000433 -0.000000694 -0.000000587 26 6 -0.000000009 0.000000522 0.000000211 27 6 -0.000000205 0.000000321 0.000000032 28 6 -0.000000290 0.000000568 0.000000034 29 6 -0.000000097 0.000000891 0.000000345 30 6 0.000000075 0.000001087 0.000000574 31 6 0.000000086 0.000000929 0.000000413 32 1 0.000001036 -0.000001154 0.000000109 33 1 0.000000911 0.000000219 0.000000604 34 1 -0.000000177 -0.000000131 -0.000000180 35 1 -0.000000026 0.000000950 0.000000396 36 1 0.000000002 0.000000291 0.000000119 37 1 0.000000138 -0.000000480 -0.000000120 38 1 0.000000013 -0.000001177 -0.000000493 39 1 -0.000000612 -0.000001327 -0.000000960 40 1 -0.000000505 -0.000000610 -0.000000552 41 1 -0.000000339 0.000000041 -0.000000159 42 1 -0.000000156 0.000001042 0.000000369 43 1 0.000000204 0.000001389 0.000000729 44 1 0.000000641 0.000000456 0.000000625 45 1 0.000000543 0.000000057 0.000000309 46 1 -0.000000777 0.000000535 -0.000000227 47 1 -0.000000783 0.000001037 -0.000000017 48 1 -0.000000687 0.000000987 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000608 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 0.000000026 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= 4.55D-13 DEPred=-1.21D-11 R=-3.76D-02 Trust test=-3.76D-02 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.27472644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.225914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979443 6.699204 2 9 0 -1.993400 10.817136 2.790043 3 9 0 2.391253 9.345361 -0.041545 4 8 0 1.083784 8.428268 4.480474 5 7 0 1.110921 11.214481 5.090747 6 7 0 2.125433 10.941164 5.939228 7 7 0 2.681438 12.650954 4.565653 8 7 0 -0.489314 7.380106 6.492299 9 7 0 3.766271 4.199840 11.972367 10 6 0 3.039737 11.827363 5.584468 11 6 0 1.459938 12.231506 4.281593 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344487 4.379650 15 6 0 -1.369706 7.119357 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183646 7.277656 8.054276 18 6 0 -0.864022 7.030414 7.772158 19 6 0 2.981167 4.681891 11.262227 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110570 6.362933 10.063666 22 6 0 0.820033 5.787090 10.912865 23 6 0 2.016341 5.273746 10.389948 24 6 0 2.265931 5.345732 9.012311 25 6 0 1.325509 5.920981 8.171959 26 6 0 0.071779 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302954 9.709537 0.659562 29 6 0 0.339075 10.493223 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099959 32 1 0 3.997229 11.884332 6.085032 33 1 0 0.802085 12.631982 3.522957 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210885 8.979395 4.143958 36 1 0 -2.733841 7.070007 8.960847 37 1 0 -1.020666 6.776324 10.485661 38 1 0 0.630851 5.739820 11.979833 39 1 0 3.190897 4.948721 8.607879 40 1 0 1.514018 5.969843 7.105400 41 1 0 1.960967 8.672114 2.421672 42 1 0 0.462183 10.806226 -0.986531 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941687 11.087884 4.836112 45 1 0 -0.251797 10.115166 6.146514 46 1 0 -0.489980 6.497027 3.635539 47 1 0 -2.265062 6.519399 3.637533 48 1 0 -1.371444 7.427340 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446985 3.884318 5.610106 2.852394 0.000000 6 N 5.938581 5.186283 6.195716 3.086688 1.350502 7 N 7.633003 5.326330 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141582 9.011315 10.179036 10 C 7.218847 5.844812 6.183275 4.074113 2.083198 11 C 6.596151 4.018794 5.280787 3.826966 1.345691 12 C 4.088700 3.015403 5.833691 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715543 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927501 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582981 12.242191 7.976690 9.179310 20 C 3.982868 7.642691 9.472002 4.748935 6.060293 21 C 4.699278 8.734447 10.829095 6.071583 7.054040 22 C 6.073834 9.959769 11.624505 6.958522 7.964813 23 C 6.764682 10.225740 11.204226 6.763324 8.012094 24 C 6.297186 9.316372 9.898740 5.606875 7.152268 25 C 4.981853 7.997031 8.962357 4.469002 6.128707 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715115 31 C 5.611390 1.354436 4.068841 3.688089 3.682702 32 H 8.006540 6.919790 6.823524 4.796577 3.125392 33 H 6.777109 3.412560 5.102256 4.320579 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851024 37 H 4.423466 8.746251 11.360599 6.574184 7.303834 38 H 6.770122 10.822111 12.673298 7.979554 8.812598 39 H 7.122450 9.755125 9.735627 5.795054 7.480393 40 H 4.926397 7.377028 7.952515 3.622042 5.632721 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150814 2.316420 6.159255 3.361929 2.072212 45 H 3.497264 3.846016 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471331 2.630653 5.189883 47 H 3.463545 4.388917 6.572896 3.945770 5.962625 48 H 4.611342 3.467548 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445733 0.000000 9 N 9.194378 11.289713 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975581 0.000000 11 C 2.203547 1.322380 5.676521 11.356710 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612068 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364943 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038450 8.044369 2.306736 7.760535 7.354149 18 C 5.252660 7.378511 1.378669 6.862473 6.560185 19 C 8.261060 10.413449 6.486665 1.163211 9.126782 20 C 5.643294 7.882908 2.462904 5.393126 6.869455 21 C 6.555220 8.806967 3.732660 4.832392 7.736126 22 C 7.280495 9.532290 4.877858 3.510303 8.354866 23 C 7.206972 9.422737 5.089866 2.592215 8.190841 24 C 6.385330 8.562225 4.252119 3.510844 7.372952 25 C 5.552225 7.754774 2.871217 4.833503 6.672258 26 C 4.023640 4.382610 4.427036 11.345403 4.659531 27 C 4.397728 4.502633 5.181923 11.509090 4.787842 28 C 5.483452 5.080325 6.531408 12.822022 5.635273 29 C 6.176062 5.530508 7.208081 13.915275 6.306243 30 C 5.916406 5.428754 6.690540 13.790251 6.208801 31 C 4.909162 4.873858 5.366007 12.571994 5.434685 32 H 2.101058 2.151168 6.370478 9.683258 1.081943 33 H 3.232411 2.149312 6.169838 12.299592 3.147114 34 H 3.262023 5.057118 1.907288 8.163256 4.409800 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908588 8.932522 3.350790 7.717420 8.207714 37 H 6.921986 9.124875 4.073552 5.635897 8.125365 38 H 8.110282 10.341120 5.835953 3.493201 9.152137 39 H 6.645773 8.713412 4.891960 3.494518 7.515290 40 H 5.142745 7.242267 2.525485 5.647382 6.241121 41 H 4.189133 4.576778 4.923735 10.699352 4.595935 42 H 7.123956 6.257384 8.281095 14.916245 7.131937 43 H 6.713335 6.094534 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525166 4.187268 2.767044 9.223694 3.752560 46 H 5.647806 6.985257 2.990135 9.638228 6.683539 47 H 6.642760 7.932543 3.470416 10.546412 7.752802 48 H 6.086723 6.954826 4.179228 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481250 17 C 7.214533 4.789569 4.817725 3.915581 4.672538 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394234 8.972027 8.928024 8.919940 9.263373 20 C 7.400214 5.369014 5.282798 4.933538 5.478287 21 C 8.386836 6.411901 6.528334 6.146302 6.769059 22 C 9.268967 7.492015 7.594920 7.344601 7.885189 23 C 9.275345 7.683392 7.629001 7.543365 7.934268 24 C 8.393046 6.839677 6.597895 6.599035 6.872939 25 C 7.414563 5.641183 5.342682 5.237063 5.562507 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601433 4.874307 5.925387 34 H 4.414067 2.665861 1.923668 2.470438 3.065844 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131684 5.747489 5.877018 4.951739 5.671661 37 H 8.625710 6.564952 6.820691 6.312894 7.046774 38 H 10.104073 8.352776 8.556476 8.275315 8.863564 39 H 8.645921 7.296835 6.939022 7.074729 7.214821 40 H 6.869152 5.155124 4.627042 4.613641 4.791251 41 H 4.047172 3.828713 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056734 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091290 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452422 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865293 6.247911 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770021 32 H 6.777426 7.956294 7.073802 8.928096 7.173414 33 H 5.731558 7.623402 7.225592 11.307018 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866414 5.069155 4.648098 2.675473 3.408062 39 H 6.187460 5.883547 4.634032 2.675958 3.408616 40 H 3.784472 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379929 5.139736 5.008938 9.885368 6.130797 45 H 2.556608 3.927221 3.540230 8.132839 4.485808 46 H 2.766990 4.796157 4.187603 8.573795 5.083957 47 H 2.690425 4.482098 4.395358 9.435853 5.582046 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036422 9.077377 9.031161 7.922442 6.712285 27 C 8.698168 9.605364 9.359122 8.136812 7.052805 28 C 10.081417 10.988586 10.717536 9.473043 8.413665 29 C 10.846765 11.853612 11.708623 10.518435 9.377624 30 C 10.332335 11.439337 11.457360 10.361726 9.131681 31 C 8.978982 10.109986 10.189819 9.146864 7.884984 32 H 7.949176 8.401125 8.133639 7.370187 6.859658 33 H 9.105756 10.072914 10.137733 9.239334 8.180753 34 H 5.103194 5.998817 5.846317 4.729864 3.535681 35 H 6.804421 8.074365 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288998 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247645 9.040213 8.662875 7.388799 6.406117 42 H 11.923831 12.919574 12.745510 11.534615 10.415799 43 H 11.065132 12.224332 12.325102 11.275019 10.012257 44 H 7.095297 8.254030 8.567335 7.791134 6.554765 45 H 5.426167 6.526804 6.825726 6.107312 4.917470 46 H 6.440710 7.428298 7.307537 6.150626 4.920054 47 H 6.779491 7.936280 8.091797 7.127105 5.814750 48 H 7.831961 8.934998 8.935016 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616327 6.436192 7.197889 7.207487 33 H 3.174469 3.708084 4.121965 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340732 9.143899 10.514522 11.166446 10.527526 38 H 10.055703 10.629357 12.014945 12.850707 12.390322 39 H 8.144593 8.173932 9.455445 10.593015 10.578308 40 H 5.893390 6.117252 7.455111 8.467751 8.313735 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926337 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040854 4.990951 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860976 8.761013 8.544529 5.215983 5.207847 37 H 9.150447 8.404556 9.278491 5.631544 6.818162 38 H 11.044736 9.156212 10.911002 7.022302 8.942665 39 H 9.441109 7.424126 9.518160 5.019126 8.084070 40 H 7.126777 6.495281 7.597687 2.752102 5.630492 41 H 3.369654 5.280616 4.270409 3.172604 4.523829 42 H 3.390749 7.979089 4.876926 6.933497 6.066673 43 H 2.136507 7.995584 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022950 46 H 4.246891 7.426851 6.270548 2.645874 3.063030 47 H 4.426081 8.601689 6.839898 3.874086 2.512167 48 H 3.062227 7.887436 5.749502 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804094 10.085931 7.324312 5.425803 42 H 11.096136 12.249495 13.922051 11.567582 9.485584 43 H 9.734725 11.177368 13.144230 11.543612 9.235713 44 H 6.030638 7.107263 9.061315 8.306251 6.113469 45 H 4.832598 5.528763 7.345090 6.678520 4.606655 46 H 5.807076 6.876322 8.453216 6.377325 4.041518 47 H 5.372206 6.965012 8.864989 7.545785 5.158445 48 H 6.702996 8.111937 9.924033 8.087224 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054324 4.766695 4.410516 47 H 4.896103 6.869987 5.981360 4.904995 4.824704 48 H 3.557334 5.128208 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671649700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2422 2242. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000019 0.000000728 0.000000294 2 9 0.000000315 0.000001097 0.000000681 3 9 -0.000000451 0.000000345 -0.000000120 4 8 -0.000000162 -0.000000057 -0.000000092 5 7 0.000000683 -0.000000097 0.000000373 6 7 0.000000787 -0.000000661 0.000000147 7 7 0.000001021 -0.000000501 0.000000442 8 7 -0.000000240 0.000000084 -0.000000126 9 7 -0.000000385 -0.000002076 -0.000001123 10 6 0.000000944 -0.000000746 0.000000204 11 6 0.000000959 -0.000000136 0.000000435 12 6 0.000000473 0.000000160 0.000000401 13 6 0.000000041 0.000000327 0.000000128 14 6 -0.000000191 0.000000663 0.000000198 15 6 -0.000000632 0.000000806 -0.000000031 16 6 -0.000000099 0.000000477 0.000000080 17 6 -0.000000044 0.000000285 0.000000121 18 6 -0.000000157 -0.000000065 -0.000000066 19 6 -0.000000532 -0.000001623 -0.000001123 20 6 -0.000000186 -0.000000485 -0.000000293 21 6 -0.000000022 -0.000000644 -0.000000259 22 6 0.000000039 -0.000001093 -0.000000562 23 6 -0.000000275 -0.000001321 -0.000000704 24 6 -0.000000477 -0.000001162 -0.000000648 25 6 -0.000000343 -0.000000776 -0.000000554 26 6 -0.000000033 0.000000542 0.000000214 27 6 -0.000000223 0.000000354 0.000000015 28 6 -0.000000252 0.000000513 0.000000101 29 6 -0.000000125 0.000000910 0.000000319 30 6 0.000000081 0.000001101 0.000000511 31 6 0.000000147 0.000000899 0.000000501 32 1 0.000001018 -0.000001135 0.000000110 33 1 0.000000920 0.000000185 0.000000641 34 1 -0.000000170 -0.000000136 -0.000000157 35 1 -0.000000033 0.000000934 0.000000390 36 1 0.000000038 0.000000274 0.000000153 37 1 0.000000124 -0.000000430 -0.000000128 38 1 0.000000022 -0.000001152 -0.000000525 39 1 -0.000000650 -0.000001341 -0.000000961 40 1 -0.000000535 -0.000000618 -0.000000594 41 1 -0.000000337 0.000000055 -0.000000186 42 1 -0.000000156 0.000001043 0.000000363 43 1 0.000000195 0.000001391 0.000000728 44 1 0.000000652 0.000000464 0.000000568 45 1 0.000000526 0.000000048 0.000000355 46 1 -0.000000808 0.000000537 -0.000000242 47 1 -0.000000795 0.000001039 -0.000000012 48 1 -0.000000689 0.000000992 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000033 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= 1.14D-11 DEPred=-4.23D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.26891289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14391 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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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 0.000022 0.000004 NO Predicted change in Energy=-8.662423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993401 10.817129 2.790041 3 9 0 2.391262 9.345372 -0.041541 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110913 11.214486 5.090748 6 7 0 2.125430 10.941170 5.939223 7 7 0 2.681417 12.650975 4.565660 8 7 0 -0.489312 7.380101 6.492296 9 7 0 3.766263 4.199822 11.972365 10 6 0 3.039725 11.827379 5.584467 11 6 0 1.459920 12.231520 4.281600 12 6 0 -0.109712 10.439032 5.114134 13 6 0 -0.053203 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379647 15 6 0 -1.369696 7.119350 3.455900 16 6 0 -1.475288 7.895656 5.810215 17 6 0 -2.183641 7.277663 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981161 4.681877 11.262225 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110553 6.362966 10.063670 22 6 0 0.820049 5.787119 10.912868 23 6 0 2.016337 5.273737 10.389947 24 6 0 2.265911 5.345688 9.012305 25 6 0 1.325492 5.920942 8.171953 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709543 0.659565 29 6 0 0.339079 10.493226 0.044145 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997219 11.884352 6.085028 33 1 0 0.802061 12.631997 3.522970 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979387 4.143953 36 1 0 -2.733835 7.070018 8.960851 37 1 0 -1.020633 6.776389 10.485667 38 1 0 0.630880 5.739876 11.979840 39 1 0 3.190863 4.948647 8.607869 40 1 0 1.513988 5.969779 7.105391 41 1 0 1.960974 8.672122 2.421675 42 1 0 0.462188 10.806229 -0.986529 43 1 0 -1.566010 11.471822 0.357066 44 1 0 -0.941693 11.087878 4.836112 45 1 0 -0.251800 10.115163 6.146514 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265051 6.519390 3.637530 48 1 0 -1.371431 7.427333 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446975 3.884316 5.610105 2.852397 0.000000 6 N 5.938575 5.186280 6.195706 3.086686 1.350502 7 N 7.632992 5.326325 5.677808 4.515630 2.192191 8 N 2.556053 5.270877 7.406148 2.760566 4.384925 9 N 9.349230 12.699510 13.141584 9.011318 10.179050 10 C 7.218839 5.844808 6.183271 4.074117 2.083198 11 C 6.596138 4.018790 5.280796 3.826975 1.345691 12 C 4.088690 3.015402 5.833691 2.422628 1.446305 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715549 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268571 17 C 1.714640 6.346353 9.526146 4.977152 5.927493 18 C 2.543228 6.358945 8.775521 4.072237 5.347594 19 C 8.188872 11.582983 12.242193 7.976692 9.179322 20 C 3.982868 7.642690 9.472003 4.748935 6.060296 21 C 4.699280 8.734436 10.829087 6.071572 7.054019 22 C 6.073835 9.959760 11.624498 6.958513 7.964798 23 C 6.764681 10.225741 11.204228 6.763326 8.012104 24 C 6.297184 9.316382 9.898753 5.606889 7.152302 25 C 4.981851 7.997041 8.962369 4.469017 6.128742 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155982 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006534 6.919785 6.823516 4.796579 3.125392 33 H 6.777093 3.412556 5.102275 4.320591 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851015 37 H 4.423468 8.746229 11.360582 6.574163 7.303791 38 H 6.770124 10.822096 12.673285 7.979540 8.812570 39 H 7.122448 9.755142 9.735648 5.795077 7.480446 40 H 4.926393 7.377047 7.952539 3.622075 5.632780 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374136 2.555514 4.510065 5.769501 5.444252 44 H 4.150800 2.316419 6.159255 3.361929 2.072212 45 H 3.497252 3.846016 6.772768 2.721229 2.044539 46 H 4.208533 4.651719 5.471336 2.630653 5.189885 47 H 3.463555 4.388917 6.572898 3.945770 5.962625 48 H 4.611348 3.467550 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445741 0.000000 9 N 9.194395 11.289737 7.632512 0.000000 10 C 1.321800 1.358184 5.749482 9.975606 0.000000 11 C 2.203547 1.322380 5.676527 11.356727 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422621 2.970499 10.011735 4.295824 14 C 4.612068 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945643 3.172187 10.364936 6.792593 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038446 8.044361 2.306736 7.760533 7.354144 18 C 5.252662 7.378512 1.378669 6.862472 6.560188 19 C 8.261076 10.413470 6.486665 1.163211 9.126805 20 C 5.643300 7.882915 2.462904 5.393125 6.869464 21 C 6.555199 8.806945 3.732657 4.832392 7.736105 22 C 7.280481 9.532275 4.877855 3.510302 8.354853 23 C 7.206986 9.422755 5.089865 2.592215 8.190860 24 C 6.385373 8.562273 4.252121 3.510843 7.373003 25 C 5.552267 7.754819 2.871220 4.833503 6.672306 26 C 4.023634 4.382613 4.427037 11.345405 4.659528 27 C 4.397720 4.502639 5.181924 11.509092 4.787839 28 C 5.483443 5.080329 6.531409 12.822025 5.635268 29 C 6.176054 5.530509 7.208082 13.915278 6.306237 30 C 5.916400 5.428752 6.690540 13.790254 6.208795 31 C 4.909157 4.873856 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370487 9.683288 1.081943 33 H 3.232411 2.149312 6.169843 12.299607 3.147114 34 H 3.262026 5.057129 1.907289 8.163257 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908582 8.932511 3.350790 7.717417 8.207707 37 H 6.921942 9.124826 4.073547 5.635898 8.125317 38 H 8.110253 10.341087 5.835949 3.493201 9.152105 39 H 6.645837 8.713487 4.891964 3.494517 7.515368 40 H 5.142815 7.242342 2.525491 5.647382 6.241199 41 H 4.189125 4.576787 4.923736 10.699355 4.595933 42 H 7.123947 6.257385 8.281096 14.916248 7.131931 43 H 6.713329 6.094530 7.452685 14.704770 6.976026 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767046 9.223700 3.752562 46 H 5.647805 6.985265 2.990130 9.638219 6.683543 47 H 6.642759 7.932547 3.470413 10.546404 7.752804 48 H 6.086719 6.954831 4.179225 11.326931 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214522 4.789560 4.817722 3.915582 4.672542 18 C 6.681031 4.387794 4.270128 3.670766 4.346688 19 C 10.394249 8.972032 8.928026 8.919939 9.263366 20 C 7.400218 5.369014 5.282798 4.933538 5.478284 21 C 8.386814 6.411882 6.528323 6.146299 6.769061 22 C 9.268951 7.492001 7.594911 7.344598 7.885189 23 C 9.275357 7.683395 7.629003 7.543364 7.934262 24 C 8.393085 6.839698 6.597908 6.599037 6.872929 25 C 7.414601 5.641206 5.342696 5.237065 5.562498 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588006 2.534612 3.622776 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715292 5.090102 4.354547 5.125932 5.093429 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858711 3.601440 4.874309 5.925394 34 H 4.414077 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131671 5.747479 5.877015 4.951739 5.671666 37 H 8.625663 6.564915 6.820670 6.312887 7.046780 38 H 10.104042 8.352752 8.556461 8.275311 8.863567 39 H 8.645982 7.296870 6.939043 7.074733 7.214807 40 H 6.869216 5.155166 4.627069 4.613647 4.791235 41 H 4.047183 3.828713 2.726225 3.862670 3.817601 42 H 5.547983 6.138403 5.438438 6.176504 6.056736 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717194 1.091096 2.189653 2.811292 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756145 10.290469 6.763031 27 C 4.872042 7.236138 6.550308 10.519609 7.365543 28 C 6.126830 8.529491 7.903322 11.853699 8.745300 29 C 6.579276 8.992564 8.553402 12.907273 9.546596 30 C 5.875444 8.224440 7.967941 12.730928 9.097447 31 C 4.534336 6.862808 6.616150 11.491723 7.770021 32 H 6.777429 7.956290 7.073807 8.928123 7.173425 33 H 5.731556 7.623389 7.225589 11.307032 8.092836 34 H 2.423436 4.173217 3.158106 7.099992 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829009 2.741445 2.729871 4.583054 2.163398 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627274 9.876284 44 H 3.379924 5.139725 5.008932 9.885372 6.130795 45 H 2.556606 3.927210 3.540226 8.132843 4.485807 46 H 2.766990 4.796161 4.187602 8.573786 5.083954 47 H 2.690427 4.482106 4.395359 9.435846 5.582045 48 H 3.436362 5.706854 5.403198 10.241520 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036411 9.077368 9.031162 7.922455 6.712298 27 C 8.698158 9.605357 9.359124 8.136825 7.052818 28 C 10.081408 10.988578 10.717538 9.473055 8.413678 29 C 10.846756 11.853604 11.708624 10.518447 9.377636 30 C 10.332325 11.439329 11.457362 10.361737 9.131692 31 C 8.978971 10.109977 10.189820 9.146876 7.884995 32 H 7.949156 8.401113 8.133662 7.370244 6.859711 33 H 9.105733 10.072898 10.137743 9.239370 8.180787 34 H 5.103184 5.998809 5.846318 4.729876 3.535696 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932191 4.252799 5.275707 5.288991 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247637 9.040205 8.662877 7.388812 6.406131 42 H 11.923822 12.919566 12.745511 11.534626 10.415811 43 H 11.065122 12.224323 12.325103 11.275029 10.012267 44 H 7.095277 8.254015 8.567338 7.791153 6.554784 45 H 5.426145 6.526788 6.825730 6.107333 4.917494 46 H 6.440712 7.428297 7.307530 6.150613 4.920041 47 H 6.779499 7.936285 8.091791 7.127090 5.814735 48 H 7.831962 8.934997 8.935010 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616322 6.436185 7.197881 7.207479 33 H 3.174479 3.708100 4.121981 4.109856 3.623783 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340712 9.143880 10.514503 11.166427 10.527506 38 H 10.055689 10.629344 12.014932 12.850693 12.390308 39 H 8.144614 8.173954 9.455467 10.593036 10.578327 40 H 5.893415 6.117278 7.455135 8.467773 8.313756 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726415 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040861 4.990961 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860972 8.761008 8.544514 5.215981 5.207847 37 H 9.150426 8.404508 9.278444 5.631526 6.818155 38 H 11.044722 9.156180 10.910971 7.022289 8.942661 39 H 9.441129 7.424213 9.518216 5.019146 8.084075 40 H 7.126799 6.495364 7.597745 2.752135 5.630498 41 H 3.369654 5.280613 4.270426 3.172605 4.523830 42 H 3.390749 7.979080 4.876938 6.933497 6.066672 43 H 2.136507 7.995576 4.120280 6.556898 4.579148 44 H 2.813146 5.156260 2.673821 3.644905 2.556494 45 H 4.109435 4.603039 3.785242 2.558526 3.022953 46 H 4.246894 7.426853 6.270559 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062229 7.887435 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712206 2.456503 0.000000 39 H 6.302925 4.960188 4.306942 0.000000 40 H 4.764164 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804076 10.085918 7.324335 5.425831 42 H 11.096135 12.249477 13.922038 11.567602 9.485605 43 H 9.734721 11.177347 13.144216 11.543630 9.235732 44 H 6.030626 7.107226 9.061290 8.306283 6.113505 45 H 4.832587 5.528723 7.345064 6.678555 4.606698 46 H 5.807080 6.876328 8.453219 6.377307 4.041495 47 H 5.372215 6.965028 8.864999 7.545762 5.158417 48 H 6.703001 8.111940 9.924034 8.087212 5.702655 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494516 6.390570 6.054327 4.766694 4.410516 47 H 4.896105 6.869989 5.981360 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669658478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2423 1733. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000019 0.000000721 0.000000356 2 9 0.000000327 0.000001109 0.000000658 3 9 -0.000000444 0.000000329 -0.000000117 4 8 -0.000000144 -0.000000034 -0.000000122 5 7 0.000000797 -0.000000194 0.000000329 6 7 0.000000665 -0.000000524 0.000000258 7 7 0.000001068 -0.000000532 0.000000325 8 7 -0.000000101 0.000000010 -0.000000020 9 7 -0.000000395 -0.000002075 -0.000001134 10 6 0.000000959 -0.000000830 0.000000216 11 6 0.000000795 -0.000000093 0.000000508 12 6 0.000000553 0.000000221 0.000000328 13 6 0.000000029 0.000000294 0.000000204 14 6 -0.000000171 0.000000616 0.000000150 15 6 -0.000000679 0.000000848 -0.000000015 16 6 -0.000000276 0.000000471 0.000000134 17 6 0.000000008 0.000000283 0.000000058 18 6 -0.000000109 -0.000000051 -0.000000081 19 6 -0.000000322 -0.000001727 -0.000000935 20 6 -0.000000206 -0.000000454 -0.000000407 21 6 -0.000000044 -0.000000650 -0.000000325 22 6 -0.000000196 -0.000001015 -0.000000489 23 6 -0.000000271 -0.000001322 -0.000000752 24 6 -0.000000450 -0.000001121 -0.000000839 25 6 -0.000000445 -0.000000695 -0.000000560 26 6 0.000000011 0.000000512 0.000000211 27 6 -0.000000212 0.000000324 0.000000035 28 6 -0.000000290 0.000000561 0.000000041 29 6 -0.000000090 0.000000887 0.000000337 30 6 0.000000067 0.000001093 0.000000572 31 6 0.000000076 0.000000934 0.000000426 32 1 0.000001045 -0.000001149 0.000000112 33 1 0.000000947 0.000000198 0.000000646 34 1 -0.000000172 -0.000000135 -0.000000173 35 1 -0.000000027 0.000000950 0.000000400 36 1 -0.000000004 0.000000286 0.000000125 37 1 0.000000134 -0.000000484 -0.000000118 38 1 0.000000015 -0.000001184 -0.000000495 39 1 -0.000000604 -0.000001325 -0.000000957 40 1 -0.000000497 -0.000000607 -0.000000555 41 1 -0.000000342 0.000000043 -0.000000162 42 1 -0.000000157 0.000001043 0.000000368 43 1 0.000000203 0.000001391 0.000000727 44 1 0.000000644 0.000000458 0.000000627 45 1 0.000000538 0.000000056 0.000000328 46 1 -0.000000781 0.000000537 -0.000000228 47 1 -0.000000784 0.000001037 -0.000000016 48 1 -0.000000688 0.000000988 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000028 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= -4.18D-11 DEPred=-8.66D-12 R= 4.83D+00 Trust test= 4.83D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.63155744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -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 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.004596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125432 10.941166 5.939227 7 7 0 2.681434 12.650958 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766269 4.199836 11.972366 10 6 0 3.039734 11.827367 5.584467 11 6 0 1.459934 12.231509 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352519 8.344486 4.379649 15 6 0 -1.369704 7.119355 3.455901 16 6 0 -1.475290 7.895659 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681887 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110567 6.362938 10.063667 22 6 0 0.820036 5.787094 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345724 9.012310 25 6 0 1.325506 5.920974 8.171958 26 6 0 0.071780 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974576 28 6 0 1.302955 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884337 6.085030 33 1 0 0.802079 12.631985 3.522959 34 1 0 0.898579 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070011 8.960848 37 1 0 -1.020661 6.776335 10.485662 38 1 0 0.630856 5.739829 11.979834 39 1 0 3.190891 4.948707 8.607877 40 1 0 1.514012 5.969831 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087883 4.836112 45 1 0 -0.251797 10.115166 6.146514 46 1 0 -0.489977 6.497027 3.635540 47 1 0 -2.265060 6.519397 3.637533 48 1 0 -1.371441 7.427338 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610105 2.852395 0.000000 6 N 5.938580 5.186282 6.195714 3.086688 1.350502 7 N 7.633001 5.326328 5.677801 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141582 9.011316 10.179039 10 C 7.218845 5.844811 6.183273 4.074114 2.083198 11 C 6.596148 4.018792 5.280788 3.826967 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346357 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582982 12.242191 7.976690 9.179313 20 C 3.982868 7.642691 9.472002 4.748935 6.060294 21 C 4.699279 8.734445 10.829093 6.071581 7.054037 22 C 6.073834 9.959768 11.624504 6.958521 7.964811 23 C 6.764682 10.225740 11.204226 6.763325 8.012097 24 C 6.297186 9.316374 9.898742 5.606877 7.152274 25 C 4.981852 7.997033 8.962359 4.469004 6.128714 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624380 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931759 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682701 32 H 8.006539 6.919788 6.823521 4.796577 3.125392 33 H 6.777105 3.412558 5.102259 4.320581 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746247 11.360596 6.574180 7.303827 38 H 6.770122 10.822108 12.673296 7.979552 8.812594 39 H 7.122450 9.755128 9.735630 5.795058 7.480403 40 H 4.926396 7.377031 7.952519 3.622048 5.632732 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150810 2.316420 6.159255 3.361929 2.072212 45 H 3.497261 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471332 2.630653 5.189883 47 H 3.463547 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452409 6.445735 0.000000 9 N 9.194382 11.289719 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975588 0.000000 11 C 2.203547 1.322380 5.676522 11.356714 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743615 6.945638 3.172189 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991222 17 C 6.038450 8.044367 2.306736 7.760535 7.354149 18 C 5.252661 7.378512 1.378669 6.862472 6.560187 19 C 8.261064 10.413454 6.486665 1.163211 9.126788 20 C 5.643296 7.882911 2.462904 5.393125 6.869458 21 C 6.555217 8.806965 3.732660 4.832392 7.736124 22 C 7.280494 9.532289 4.877857 3.510303 8.354866 23 C 7.206976 9.422742 5.089866 2.592215 8.190846 24 C 6.385339 8.562234 4.252119 3.510843 7.372963 25 C 5.552234 7.754783 2.871217 4.833503 6.672268 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397726 4.502633 5.181923 11.509090 4.787841 28 C 5.483450 5.080324 6.531408 12.822023 5.635271 29 C 6.176061 5.530506 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208799 31 C 4.909161 4.873856 5.366007 12.571994 5.434683 32 H 2.101058 2.151169 6.370481 9.683266 1.081943 33 H 3.232411 2.149312 6.169839 12.299596 3.147114 34 H 3.262025 5.057120 1.907288 8.163256 4.409802 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932520 3.350790 7.717420 8.207713 37 H 6.921979 9.124868 4.073551 5.635897 8.125358 38 H 8.110278 10.341115 5.835952 3.493201 9.152133 39 H 6.645785 8.713426 4.891961 3.494518 7.515305 40 H 5.142758 7.242281 2.525486 5.647382 6.241136 41 H 4.189131 4.576779 4.923735 10.699353 4.595934 42 H 7.123954 6.257383 8.281095 14.916246 7.131935 43 H 6.713334 6.094532 7.452685 14.704769 6.976030 44 H 3.262762 3.955169 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985258 2.990133 9.638226 6.683540 47 H 6.642760 7.932544 3.470415 10.546409 7.752802 48 H 6.086722 6.954827 4.179228 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789567 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394238 8.972028 8.928024 8.919940 9.263371 20 C 7.400216 5.369014 5.282798 4.933538 5.478286 21 C 8.386833 6.411898 6.528332 6.146302 6.769059 22 C 9.268965 7.492013 7.594919 7.344600 7.885188 23 C 9.275348 7.683393 7.629002 7.543365 7.934266 24 C 8.393053 6.839681 6.597897 6.599036 6.872937 25 C 7.414571 5.641187 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752179 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747486 5.877017 4.951739 5.671662 37 H 8.625703 6.564946 6.820688 6.312893 7.046775 38 H 10.104068 8.352772 8.556473 8.275314 8.863564 39 H 8.645932 7.296841 6.939026 7.074730 7.214818 40 H 6.869164 5.155131 4.627047 4.613642 4.791248 41 H 4.047174 3.828713 2.726224 3.862669 3.817600 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811293 4.223434 45 H 3.299524 1.091278 2.177372 2.732894 4.178994 46 H 6.091291 4.227324 2.788577 2.170434 1.092466 47 H 6.849717 4.710567 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956293 7.073804 8.928103 7.173417 33 H 5.731557 7.623399 7.225591 11.307021 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752852 6.897613 42 H 7.643363 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379927 5.139733 5.008936 9.885368 6.130797 45 H 2.556608 3.927218 3.540230 8.132840 4.485808 46 H 2.766990 4.796158 4.187603 8.573792 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582045 48 H 3.436361 5.706851 5.403199 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922445 6.712287 27 C 8.698166 9.605363 9.359122 8.136814 7.052807 28 C 10.081416 10.988584 10.717536 9.473045 8.413667 29 C 10.846764 11.853611 11.708623 10.518437 9.377626 30 C 10.332333 11.439336 11.457361 10.361728 9.131683 31 C 8.978980 10.109985 10.189820 9.146866 7.884986 32 H 7.949174 8.401125 8.133645 7.370199 6.859669 33 H 9.105753 10.072912 10.137735 9.239341 8.180760 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291960 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247644 9.040211 8.662875 7.388801 6.406119 42 H 11.923830 12.919573 12.745510 11.534617 10.415801 43 H 11.065131 12.224330 12.325102 11.275021 10.012259 44 H 7.095294 8.254027 8.567336 7.791137 6.554768 45 H 5.426163 6.526801 6.825727 6.107315 4.917474 46 H 6.440710 7.428297 7.307535 6.150623 4.920051 47 H 6.779492 7.936280 8.091795 7.127102 5.814747 48 H 7.831961 8.934997 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627694 5.616326 6.436190 7.197886 7.207484 33 H 3.174470 3.708086 4.121967 4.109845 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033385 9.220698 37 H 8.340729 9.143896 10.514519 11.166443 10.527523 38 H 10.055700 10.629355 12.014943 12.850705 12.390320 39 H 8.144596 8.173936 9.455449 10.593019 10.578311 40 H 5.893394 6.117257 7.455115 8.467755 8.313738 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761012 8.544526 5.215983 5.207847 37 H 9.150443 8.404549 9.278483 5.631541 6.818161 38 H 11.044734 9.156209 10.910998 7.022300 8.942664 39 H 9.441113 7.424143 9.518171 5.019129 8.084070 40 H 7.126781 6.495297 7.597698 2.752108 5.630493 41 H 3.369654 5.280615 4.270412 3.172604 4.523829 42 H 3.390749 7.979086 4.876927 6.933497 6.066673 43 H 2.136507 7.995582 4.120277 6.556898 4.579150 44 H 2.813147 5.156260 2.673826 3.644904 2.556495 45 H 4.109436 4.603038 3.785244 2.558525 3.022951 46 H 4.246892 7.426851 6.270550 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512167 48 H 3.062228 7.887436 5.749503 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302932 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804091 10.085928 7.324316 5.425808 42 H 11.096136 12.249492 13.922049 11.567585 9.485587 43 H 9.734724 11.177364 13.144228 11.543615 9.235716 44 H 6.030635 7.107257 9.061310 8.306257 6.113475 45 H 4.832596 5.528756 7.345085 6.678526 4.606663 46 H 5.807077 6.876323 8.453216 6.377321 4.041513 47 H 5.372208 6.965014 8.864990 7.545780 5.158440 48 H 6.702997 8.111937 9.924033 8.087221 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494513 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671511196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000013 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 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 0.000000073 0.000000713 0.000000286 2 9 0.000000313 0.000001098 0.000000683 3 9 -0.000000459 0.000000347 -0.000000117 4 8 -0.000000150 -0.000000060 -0.000000100 5 7 0.000000530 -0.000000065 0.000000281 6 7 0.000000938 -0.000000710 0.000000269 7 7 0.000000917 -0.000000589 0.000000474 8 7 -0.000000203 0.000000089 -0.000000175 9 7 -0.000000444 -0.000002039 -0.000001176 10 6 0.000000943 -0.000000672 0.000000139 11 6 0.000001154 -0.000000029 0.000000420 12 6 0.000000403 0.000000077 0.000000394 13 6 0.000000048 0.000000337 0.000000129 14 6 -0.000000192 0.000000666 0.000000232 15 6 -0.000000625 0.000000799 -0.000000028 16 6 -0.000000178 0.000000503 0.000000046 17 6 -0.000000061 0.000000290 0.000000109 18 6 -0.000000192 -0.000000083 0.000000020 19 6 -0.000000282 -0.000001778 -0.000000900 20 6 -0.000000182 -0.000000484 -0.000000287 21 6 -0.000000027 -0.000000641 -0.000000287 22 6 -0.000000077 -0.000001042 -0.000000526 23 6 -0.000000389 -0.000001250 -0.000000795 24 6 -0.000000457 -0.000001153 -0.000000782 25 6 -0.000000361 -0.000000766 -0.000000551 26 6 -0.000000030 0.000000543 0.000000217 27 6 -0.000000216 0.000000354 0.000000003 28 6 -0.000000245 0.000000507 0.000000105 29 6 -0.000000125 0.000000909 0.000000320 30 6 0.000000085 0.000001102 0.000000498 31 6 0.000000136 0.000000906 0.000000510 32 1 0.000000992 -0.000001146 0.000000106 33 1 0.000000905 0.000000168 0.000000647 34 1 -0.000000168 -0.000000139 -0.000000147 35 1 -0.000000029 0.000000930 0.000000390 36 1 0.000000046 0.000000276 0.000000150 37 1 0.000000132 -0.000000434 -0.000000129 38 1 0.000000037 -0.000001165 -0.000000502 39 1 -0.000000624 -0.000001350 -0.000000948 40 1 -0.000000530 -0.000000616 -0.000000596 41 1 -0.000000336 0.000000055 -0.000000186 42 1 -0.000000157 0.000001043 0.000000364 43 1 0.000000194 0.000001392 0.000000729 44 1 0.000000654 0.000000483 0.000000561 45 1 0.000000534 0.000000049 0.000000372 46 1 -0.000000812 0.000000539 -0.000000244 47 1 -0.000000794 0.000001042 -0.000000012 48 1 -0.000000690 0.000000994 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000034 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= 2.23D-11 DEPred=-6.00D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.98854794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 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2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 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-0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-7.028996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979451 6.699205 2 9 0 -1.993401 10.817129 2.790041 3 9 0 2.391263 9.345372 -0.041540 4 8 0 1.083788 8.428270 4.480477 5 7 0 1.110912 11.214487 5.090747 6 7 0 2.125430 10.941173 5.939221 7 7 0 2.681414 12.650978 4.565657 8 7 0 -0.489312 7.380100 6.492297 9 7 0 3.766262 4.199818 11.972364 10 6 0 3.039724 11.827383 5.584464 11 6 0 1.459917 12.231522 4.281599 12 6 0 -0.109712 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379647 15 6 0 -1.369694 7.119350 3.455900 16 6 0 -1.475287 7.895656 5.810215 17 6 0 -2.183641 7.277665 8.054279 18 6 0 -0.864019 7.030416 7.772158 19 6 0 2.981160 4.681874 11.262225 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110552 6.362967 10.063670 22 6 0 0.820050 5.787120 10.912869 23 6 0 2.016337 5.273735 10.389947 24 6 0 2.265910 5.345684 9.012304 25 6 0 1.325491 5.920939 8.171953 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188316 9.284864 1.974579 28 6 0 1.302961 9.709543 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779462 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997218 11.884357 6.085024 33 1 0 0.802056 12.631998 3.522969 34 1 0 0.898582 7.980670 5.330049 35 1 0 -2.210882 8.979386 4.143952 36 1 0 -2.733835 7.070021 8.960852 37 1 0 -1.020631 6.776392 10.485668 38 1 0 0.630881 5.739878 11.979841 39 1 0 3.190861 4.948641 8.607868 40 1 0 1.513985 5.969774 7.105390 41 1 0 1.960975 8.672122 2.421676 42 1 0 0.462189 10.806229 -0.986529 43 1 0 -1.566009 11.471821 0.357066 44 1 0 -0.941694 11.087877 4.836113 45 1 0 -0.251799 10.115163 6.146515 46 1 0 -0.489967 6.497023 3.635542 47 1 0 -2.265050 6.519390 3.637530 48 1 0 -1.371429 7.427332 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639042 4.246564 4.795749 0.000000 5 N 5.446974 3.884314 5.610104 2.852398 0.000000 6 N 5.938575 5.186279 6.195704 3.086686 1.350502 7 N 7.632990 5.326323 5.677807 4.515632 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699511 13.141585 9.011318 10.179053 10 C 7.218839 5.844806 6.183268 4.074119 2.083198 11 C 6.596136 4.018788 5.280796 3.826977 1.345691 12 C 4.088688 3.015402 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715550 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233781 7.162049 2.932703 4.268572 17 C 1.714640 6.346353 9.526146 4.977152 5.927493 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582983 12.242194 7.976692 9.179325 20 C 3.982868 7.642690 9.472003 4.748935 6.060298 21 C 4.699280 8.734435 10.829086 6.071571 7.054020 22 C 6.073835 9.959760 11.624498 6.958513 7.964799 23 C 6.764681 10.225741 11.204228 6.763326 8.012107 24 C 6.297184 9.316383 9.898753 5.606889 7.152306 25 C 4.981851 7.997042 8.962370 4.469018 6.128746 26 C 5.267949 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715111 31 C 5.611385 1.354436 4.068841 3.688089 3.682698 32 H 8.006534 6.919784 6.823513 4.796581 3.125392 33 H 6.777090 3.412553 5.102276 4.320593 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851014 37 H 4.423468 8.746228 11.360581 6.574162 7.303790 38 H 6.770124 10.822096 12.673285 7.979539 8.812570 39 H 7.122448 9.755143 9.735649 5.795079 7.480452 40 H 4.926393 7.377048 7.952540 3.622077 5.632786 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374135 2.555514 4.510065 5.769501 5.444250 44 H 4.150797 2.316420 6.159256 3.361929 2.072212 45 H 3.497251 3.846017 6.772768 2.721228 2.044539 46 H 4.208534 4.651720 5.471336 2.630653 5.189885 47 H 3.463557 4.388917 6.572898 3.945770 5.962625 48 H 4.611349 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445743 0.000000 9 N 9.194401 11.289744 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975613 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376462 10.049193 3.473856 13 C 3.298016 4.422621 2.970500 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051341 5.733582 15 C 5.743614 6.945643 3.172186 10.364935 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038448 8.044361 2.306736 7.760534 7.354146 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261081 10.413477 6.486665 1.163211 9.126812 20 C 5.643304 7.882919 2.462904 5.393125 6.869468 21 C 6.555201 8.806947 3.732657 4.832392 7.736108 22 C 7.280484 9.532278 4.877855 3.510303 8.354856 23 C 7.206991 9.422760 5.089865 2.592215 8.190866 24 C 6.385379 8.562280 4.252121 3.510843 7.373011 25 C 5.552273 7.754826 2.871220 4.833503 6.672313 26 C 4.023633 4.382612 4.427037 11.345406 4.659527 27 C 4.397719 4.502639 5.181924 11.509093 4.787837 28 C 5.483442 5.080328 6.531409 12.822025 5.635266 29 C 6.176052 5.530506 7.208082 13.915278 6.306234 30 C 5.916398 5.428749 6.690540 13.790254 6.208793 31 C 4.909155 4.873854 5.366007 12.571997 5.434678 32 H 2.101058 2.151168 6.370491 9.683297 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262028 5.057131 1.907289 8.163258 4.409810 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908583 8.932511 3.350790 7.717418 8.207708 37 H 6.921942 9.124825 4.073547 5.635898 8.125318 38 H 8.110255 10.341089 5.835949 3.493201 9.152108 39 H 6.645845 8.713495 4.891964 3.494518 7.515377 40 H 5.142822 7.242349 2.525491 5.647383 6.241208 41 H 4.189124 4.576788 4.923737 10.699356 4.595933 42 H 7.123945 6.257382 8.281096 14.916248 7.131928 43 H 6.713327 6.094527 7.452685 14.704771 6.976023 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767047 9.223700 3.752562 46 H 5.647805 6.985266 2.990129 9.638218 6.683543 47 H 6.642760 7.932547 3.470412 10.546402 7.752804 48 H 6.086719 6.954830 4.179225 11.326929 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214522 4.789559 4.817722 3.915582 4.672543 18 C 6.681032 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972033 8.928027 8.919939 9.263365 20 C 7.400220 5.369014 5.282798 4.933537 5.478284 21 C 8.386815 6.411881 6.528322 6.146299 6.769061 22 C 9.268953 7.492000 7.594911 7.344598 7.885188 23 C 9.275361 7.683396 7.629003 7.543364 7.934261 24 C 8.393090 6.839700 6.597908 6.599037 6.872927 25 C 7.414606 5.641207 5.342696 5.237065 5.562496 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588006 2.534612 3.622776 3.664312 28 C 4.416349 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090102 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601440 4.874308 5.925394 34 H 4.414079 2.665862 1.923668 2.470437 3.065841 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131670 5.747477 5.877014 4.951739 5.671667 37 H 8.625662 6.564913 6.820669 6.312887 7.046780 38 H 10.104042 8.352751 8.556461 8.275310 8.863567 39 H 8.645989 7.296872 6.939044 7.074733 7.214805 40 H 6.869222 5.155168 4.627071 4.613646 4.791232 41 H 4.047184 3.828713 2.726224 3.862670 3.817601 42 H 5.547981 6.138403 5.438438 6.176504 6.056736 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178994 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290469 6.763031 27 C 4.872042 7.236138 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777431 7.956292 7.073810 8.928132 7.173430 33 H 5.731555 7.623387 7.225589 11.307035 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829009 2.741445 2.729871 4.583054 2.163398 38 H 6.866411 5.069158 4.648098 2.675473 3.408062 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035270 2.687833 4.592447 2.152612 41 H 4.888047 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521811 8.787462 8.671935 13.627275 9.876284 44 H 3.379923 5.139722 5.008931 9.885372 6.130794 45 H 2.556606 3.927210 3.540226 8.132844 4.485807 46 H 2.766990 4.796162 4.187602 8.573785 5.083953 47 H 2.690427 4.482106 4.395359 9.435844 5.582044 48 H 3.436362 5.706855 5.403198 10.241519 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036411 9.077368 9.031162 7.922455 6.712298 27 C 8.698158 9.605356 9.359124 8.136826 7.052819 28 C 10.081408 10.988578 10.717538 9.473055 8.413679 29 C 10.846755 11.853604 11.708625 10.518447 9.377636 30 C 10.332324 11.439328 11.457362 10.361738 9.131692 31 C 8.978970 10.109977 10.189821 9.146876 7.884996 32 H 7.949160 8.401118 8.133669 7.370253 6.859719 33 H 9.105733 10.072899 10.137746 9.239374 8.180791 34 H 5.103183 5.998808 5.846318 4.729877 3.535697 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932192 4.252799 5.275707 5.288991 4.291955 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247636 9.040205 8.662877 7.388813 6.406132 42 H 11.923821 12.919566 12.745512 11.534627 10.415811 43 H 11.065121 12.224323 12.325103 11.275030 10.012268 44 H 7.095276 8.254013 8.567338 7.791154 6.554785 45 H 5.426144 6.526787 6.825730 6.107335 4.917495 46 H 6.440711 7.428296 7.307529 6.150610 4.920039 47 H 6.779499 7.936284 8.091789 7.127088 5.814732 48 H 7.831961 8.934996 8.935009 7.822207 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627690 5.616321 6.436182 7.197878 7.207476 33 H 3.174479 3.708101 4.121982 4.109856 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340711 9.143880 10.514502 11.166426 10.527505 38 H 10.055688 10.629343 12.014931 12.850693 12.390308 39 H 8.144615 8.173956 9.455468 10.593037 10.578328 40 H 5.893416 6.117280 7.455136 8.467774 8.313757 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726415 5.637025 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471665 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040864 4.990963 0.000000 35 H 2.835396 7.123701 4.775457 3.474625 0.000000 36 H 7.860972 8.761010 8.544512 5.215981 5.207847 37 H 9.150425 8.404510 9.278442 5.631525 6.818155 38 H 11.044721 9.156184 10.910971 7.022289 8.942661 39 H 9.441130 7.424224 9.518222 5.019147 8.084075 40 H 7.126800 6.495374 7.597750 2.752137 5.630498 41 H 3.369654 5.280612 4.270428 3.172605 4.523830 42 H 3.390749 7.979076 4.876937 6.933497 6.066671 43 H 2.136507 7.995573 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673821 3.644905 2.556493 45 H 4.109436 4.603039 3.785242 2.558526 3.022954 46 H 4.246895 7.426854 6.270560 2.645870 3.063030 47 H 4.426082 8.601692 6.839901 3.874084 2.512167 48 H 3.062230 7.887435 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712207 2.456503 0.000000 39 H 6.302925 4.960189 4.306942 0.000000 40 H 4.764164 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804075 10.085917 7.324337 5.425833 42 H 11.096135 12.249476 13.922037 11.567603 9.485606 43 H 9.734721 11.177346 13.144215 11.543631 9.235733 44 H 6.030623 7.107223 9.061288 8.306285 6.113507 45 H 4.832586 5.528721 7.345062 6.678556 4.606700 46 H 5.807081 6.876328 8.453218 6.377304 4.041492 47 H 5.372216 6.965029 8.864999 7.545759 5.158414 48 H 6.703001 8.111940 9.924034 8.087209 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669174686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2615 2524. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000025 0.000000725 0.000000369 2 9 0.000000324 0.000001109 0.000000661 3 9 -0.000000443 0.000000329 -0.000000116 4 8 -0.000000140 -0.000000037 -0.000000116 5 7 0.000000804 -0.000000252 0.000000392 6 7 0.000000606 -0.000000480 0.000000160 7 7 0.000001174 -0.000000490 0.000000352 8 7 -0.000000117 0.000000020 -0.000000027 9 7 -0.000000399 -0.000002071 -0.000001138 10 6 0.000000950 -0.000000846 0.000000233 11 6 0.000000733 -0.000000168 0.000000537 12 6 0.000000594 0.000000261 0.000000341 13 6 0.000000021 0.000000312 0.000000211 14 6 -0.000000176 0.000000627 0.000000140 15 6 -0.000000674 0.000000844 -0.000000017 16 6 -0.000000194 0.000000429 0.000000193 17 6 -0.000000005 0.000000280 0.000000072 18 6 -0.000000110 -0.000000024 -0.000000167 19 6 -0.000000376 -0.000001697 -0.000000983 20 6 -0.000000187 -0.000000470 -0.000000377 21 6 -0.000000050 -0.000000646 -0.000000338 22 6 -0.000000151 -0.000001037 -0.000000492 23 6 -0.000000255 -0.000001330 -0.000000739 24 6 -0.000000449 -0.000001127 -0.000000797 25 6 -0.000000452 -0.000000691 -0.000000565 26 6 -0.000000013 0.000000517 0.000000217 27 6 -0.000000209 0.000000323 0.000000033 28 6 -0.000000290 0.000000565 0.000000032 29 6 -0.000000103 0.000000891 0.000000347 30 6 0.000000077 0.000001087 0.000000569 31 6 0.000000091 0.000000929 0.000000416 32 1 0.000001053 -0.000001144 0.000000112 33 1 0.000000921 0.000000218 0.000000610 34 1 -0.000000176 -0.000000135 -0.000000174 35 1 -0.000000032 0.000000950 0.000000395 36 1 -0.000000000 0.000000289 0.000000122 37 1 0.000000135 -0.000000484 -0.000000119 38 1 0.000000016 -0.000001186 -0.000000494 39 1 -0.000000606 -0.000001323 -0.000000953 40 1 -0.000000500 -0.000000606 -0.000000546 41 1 -0.000000337 0.000000040 -0.000000161 42 1 -0.000000157 0.000001041 0.000000370 43 1 0.000000206 0.000001389 0.000000729 44 1 0.000000644 0.000000453 0.000000623 45 1 0.000000538 0.000000055 0.000000308 46 1 -0.000000783 0.000000537 -0.000000227 47 1 -0.000000788 0.000001036 -0.000000015 48 1 -0.000000689 0.000000989 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000608 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 0.000000030 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= 8.19D-12 DEPred=-7.03D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.81382877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 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0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-6.697507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979446 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125431 10.941166 5.939227 7 7 0 2.681434 12.650958 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199835 11.972366 10 6 0 3.039734 11.827367 5.584468 11 6 0 1.459934 12.231509 4.281594 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352519 8.344485 4.379649 15 6 0 -1.369704 7.119355 3.455901 16 6 0 -1.475290 7.895658 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681887 11.262226 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110567 6.362939 10.063667 22 6 0 0.820037 5.787095 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345723 9.012309 25 6 0 1.325505 5.920973 8.171957 26 6 0 0.071780 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974577 28 6 0 1.302956 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997226 11.884337 6.085031 33 1 0 0.802080 12.631985 3.522959 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070012 8.960849 37 1 0 -1.020660 6.776336 10.485662 38 1 0 0.630857 5.739830 11.979834 39 1 0 3.190890 4.948706 8.607877 40 1 0 1.514011 5.969830 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986530 43 1 0 -1.566010 11.471825 0.357067 44 1 0 -0.941689 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489977 6.497027 3.635540 47 1 0 -2.265060 6.519396 3.637533 48 1 0 -1.371441 7.427338 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446982 3.884318 5.610106 2.852395 0.000000 6 N 5.938579 5.186282 6.195715 3.086688 1.350502 7 N 7.633000 5.326328 5.677801 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011316 10.179039 10 C 7.218844 5.844811 6.183274 4.074114 2.083198 11 C 6.596147 4.018793 5.280787 3.826967 1.345691 12 C 4.088697 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715545 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932704 4.268572 17 C 1.714640 6.346357 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179312 20 C 3.982868 7.642691 9.472002 4.748935 6.060294 21 C 4.699279 8.734445 10.829093 6.071580 7.054036 22 C 6.073834 9.959768 11.624503 6.958520 7.964810 23 C 6.764682 10.225740 11.204225 6.763324 8.012097 24 C 6.297186 9.316374 9.898742 5.606877 7.152275 25 C 4.981852 7.997033 8.962359 4.469004 6.128715 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931759 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682701 32 H 8.006538 6.919789 6.823522 4.796577 3.125392 33 H 6.777105 3.412558 5.102258 4.320581 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257274 10.605984 6.040932 6.851021 37 H 4.423466 8.746247 11.360596 6.574180 7.303826 38 H 6.770122 10.822108 12.673295 7.979551 8.812593 39 H 7.122450 9.755128 9.735630 5.795058 7.480404 40 H 4.926396 7.377031 7.952519 3.622049 5.632733 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150810 2.316420 6.159255 3.361929 2.072212 45 H 3.497260 3.846016 6.772768 2.721229 2.044538 46 H 4.208529 4.651718 5.471331 2.630653 5.189883 47 H 3.463548 4.388917 6.572896 3.945770 5.962625 48 H 4.611344 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445735 0.000000 9 N 9.194382 11.289718 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975587 0.000000 11 C 2.203547 1.322380 5.676522 11.356714 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172189 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991222 17 C 6.038449 8.044367 2.306736 7.760535 7.354148 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261064 10.413454 6.486665 1.163211 9.126787 20 C 5.643296 7.882910 2.462904 5.393126 6.869457 21 C 6.555216 8.806963 3.732660 4.832392 7.736122 22 C 7.280493 9.532288 4.877857 3.510303 8.354864 23 C 7.206975 9.422741 5.089866 2.592215 8.190845 24 C 6.385340 8.562234 4.252119 3.510843 7.372963 25 C 5.552234 7.754783 2.871217 4.833503 6.672268 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509090 4.787841 28 C 5.483451 5.080324 6.531408 12.822022 5.635271 29 C 6.176061 5.530507 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208799 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683265 1.081943 33 H 3.232411 2.149312 6.169839 12.299595 3.147114 34 H 3.262025 5.057120 1.907288 8.163256 4.409802 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932519 3.350790 7.717420 8.207712 37 H 6.921977 9.124866 4.073551 5.635897 8.125356 38 H 8.110276 10.341114 5.835952 3.493201 9.152131 39 H 6.645786 8.713427 4.891961 3.494518 7.515306 40 H 5.142760 7.242282 2.525486 5.647382 6.241137 41 H 4.189132 4.576779 4.923735 10.699352 4.595934 42 H 7.123954 6.257383 8.281095 14.916245 7.131935 43 H 6.713334 6.094533 7.452685 14.704768 6.976030 44 H 3.262762 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985258 2.990133 9.638226 6.683540 47 H 6.642760 7.932544 3.470415 10.546409 7.752802 48 H 6.086722 6.954827 4.179227 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789567 4.817724 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394237 8.972028 8.928024 8.919939 9.263371 20 C 7.400215 5.369014 5.282797 4.933538 5.478286 21 C 8.386832 6.411897 6.528332 6.146302 6.769059 22 C 9.268964 7.492012 7.594918 7.344600 7.885188 23 C 9.275348 7.683392 7.629001 7.543365 7.934266 24 C 8.393054 6.839681 6.597897 6.599036 6.872936 25 C 7.414571 5.641187 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752179 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131680 5.747486 5.877017 4.951739 5.671662 37 H 8.625701 6.564945 6.820687 6.312893 7.046775 38 H 10.104067 8.352772 8.556473 8.275314 8.863564 39 H 8.645933 7.296842 6.939026 7.074730 7.214817 40 H 6.869164 5.155132 4.627047 4.613642 4.791247 41 H 4.047174 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346523 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091291 4.227324 2.788576 2.170434 1.092466 47 H 6.849717 4.710567 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956292 7.073803 8.928102 7.173416 33 H 5.731557 7.623398 7.225591 11.307021 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675958 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379927 5.139733 5.008936 9.885368 6.130797 45 H 2.556608 3.927218 3.540229 8.132840 4.485808 46 H 2.766990 4.796158 4.187603 8.573792 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582045 48 H 3.436361 5.706851 5.403199 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036419 9.077375 9.031161 7.922445 6.712287 27 C 8.698166 9.605362 9.359122 8.136814 7.052807 28 C 10.081415 10.988584 10.717536 9.473044 8.413667 29 C 10.846763 11.853610 11.708623 10.518437 9.377626 30 C 10.332333 11.439335 11.457360 10.361728 9.131683 31 C 8.978979 10.109984 10.189820 9.146866 7.884986 32 H 7.949173 8.401123 8.133644 7.370199 6.859669 33 H 9.105752 10.072911 10.137735 9.239341 8.180760 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291960 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040211 8.662875 7.388801 6.406119 42 H 11.923829 12.919572 12.745510 11.534617 10.415801 43 H 11.065130 12.224330 12.325102 11.275021 10.012259 44 H 7.095293 8.254026 8.567335 7.791137 6.554768 45 H 5.426162 6.526801 6.825727 6.107316 4.917475 46 H 6.440710 7.428297 7.307535 6.150622 4.920050 47 H 6.779492 7.936281 8.091795 7.127101 5.814746 48 H 7.831961 8.934997 8.935014 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627694 5.616326 6.436190 7.197887 7.207485 33 H 3.174470 3.708086 4.121966 4.109845 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033385 9.220697 37 H 8.340728 9.143895 10.514518 11.166443 10.527523 38 H 10.055700 10.629354 12.014942 12.850704 12.390319 39 H 8.144597 8.173936 9.455449 10.593019 10.578311 40 H 5.893395 6.117257 7.455116 8.467755 8.313739 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761011 8.544526 5.215982 5.207847 37 H 9.150443 8.404547 9.278482 5.631540 6.818161 38 H 11.044734 9.156206 10.910997 7.022299 8.942664 39 H 9.441113 7.424144 9.518171 5.019129 8.084070 40 H 7.126781 6.495298 7.597699 2.752109 5.630493 41 H 3.369654 5.280615 4.270411 3.172604 4.523829 42 H 3.390749 7.979086 4.876927 6.933497 6.066672 43 H 2.136507 7.995582 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109436 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426851 6.270550 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062228 7.887436 5.749503 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302932 4.960188 4.306942 0.000000 40 H 4.764172 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804090 10.085928 7.324316 5.425808 42 H 11.096136 12.249492 13.922048 11.567585 9.485588 43 H 9.734724 11.177364 13.144227 11.543615 9.235716 44 H 6.030634 7.107256 9.061310 8.306257 6.113476 45 H 4.832595 5.528755 7.345084 6.678527 4.606664 46 H 5.807077 6.876323 8.453216 6.377320 4.041512 47 H 5.372209 6.965015 8.864990 7.545779 5.158439 48 H 6.702997 8.111937 9.924033 8.087220 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128209 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671634504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1373 17. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000005 0.000000732 0.000000279 2 9 0.000000313 0.000001098 0.000000680 3 9 -0.000000453 0.000000346 -0.000000123 4 8 -0.000000166 -0.000000056 -0.000000092 5 7 0.000000683 -0.000000082 0.000000372 6 7 0.000000794 -0.000000655 0.000000116 7 7 0.000001016 -0.000000472 0.000000424 8 7 -0.000000270 0.000000094 -0.000000132 9 7 -0.000000384 -0.000002073 -0.000001124 10 6 0.000000946 -0.000000777 0.000000246 11 6 0.000000960 -0.000000165 0.000000444 12 6 0.000000461 0.000000154 0.000000412 13 6 0.000000048 0.000000346 0.000000113 14 6 -0.000000200 0.000000677 0.000000202 15 6 -0.000000622 0.000000796 -0.000000031 16 6 -0.000000061 0.000000465 0.000000076 17 6 -0.000000053 0.000000278 0.000000145 18 6 -0.000000146 -0.000000058 -0.000000093 19 6 -0.000000550 -0.000001617 -0.000001138 20 6 -0.000000189 -0.000000491 -0.000000275 21 6 -0.000000023 -0.000000645 -0.000000255 22 6 0.000000062 -0.000001106 -0.000000565 23 6 -0.000000278 -0.000001317 -0.000000701 24 6 -0.000000475 -0.000001165 -0.000000632 25 6 -0.000000333 -0.000000781 -0.000000551 26 6 -0.000000032 0.000000540 0.000000213 27 6 -0.000000239 0.000000361 0.000000022 28 6 -0.000000238 0.000000498 0.000000119 29 6 -0.000000129 0.000000917 0.000000311 30 6 0.000000075 0.000001105 0.000000505 31 6 0.000000162 0.000000884 0.000000523 32 1 0.000001020 -0.000001129 0.000000104 33 1 0.000000920 0.000000183 0.000000637 34 1 -0.000000164 -0.000000140 -0.000000155 35 1 -0.000000037 0.000000929 0.000000391 36 1 0.000000042 0.000000275 0.000000157 37 1 0.000000122 -0.000000424 -0.000000129 38 1 0.000000023 -0.000001151 -0.000000528 39 1 -0.000000653 -0.000001339 -0.000000959 40 1 -0.000000538 -0.000000614 -0.000000599 41 1 -0.000000335 0.000000057 -0.000000192 42 1 -0.000000155 0.000001043 0.000000359 43 1 0.000000193 0.000001393 0.000000727 44 1 0.000000653 0.000000465 0.000000561 45 1 0.000000528 0.000000048 0.000000354 46 1 -0.000000814 0.000000538 -0.000000244 47 1 -0.000000798 0.000001041 -0.000000010 48 1 -0.000000690 0.000000994 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000609 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 0.000000035 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= -2.00D-11 DEPred=-6.70D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.39611248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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=-8.919682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979451 6.699204 2 9 0 -1.993401 10.817127 2.790040 3 9 0 2.391265 9.345374 -0.041540 4 8 0 1.083788 8.428270 4.480477 5 7 0 1.110911 11.214487 5.090748 6 7 0 2.125428 10.941172 5.939222 7 7 0 2.681413 12.650979 4.565660 8 7 0 -0.489312 7.380099 6.492296 9 7 0 3.766262 4.199819 11.972363 10 6 0 3.039723 11.827382 5.584467 11 6 0 1.459916 12.231522 4.281601 12 6 0 -0.109713 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344480 4.379647 15 6 0 -1.369693 7.119349 3.455899 16 6 0 -1.475287 7.895655 5.810215 17 6 0 -2.183640 7.277665 8.054279 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981160 4.681874 11.262224 20 6 0 0.123651 6.433701 8.681930 21 6 0 -0.110549 6.362973 10.063671 22 6 0 0.820053 5.787125 10.912869 23 6 0 2.016337 5.273735 10.389946 24 6 0 2.265907 5.345679 9.012303 25 6 0 1.325489 5.920934 8.171951 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188317 9.284865 1.974579 28 6 0 1.302962 9.709544 0.659566 29 6 0 0.339081 10.493227 0.044145 30 6 0 -0.779462 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997216 11.884356 6.085027 33 1 0 0.802056 12.631999 3.522971 34 1 0 0.898582 7.980669 5.330049 35 1 0 -2.210882 8.979385 4.143951 36 1 0 -2.733834 7.070022 8.960852 37 1 0 -1.020626 6.776402 10.485669 38 1 0 0.630886 5.739888 11.979842 39 1 0 3.190856 4.948632 8.607867 40 1 0 1.513981 5.969765 7.105388 41 1 0 1.960976 8.672124 2.421676 42 1 0 0.462190 10.806230 -0.986529 43 1 0 -1.566010 11.471821 0.357066 44 1 0 -0.941695 11.087877 4.836112 45 1 0 -0.251801 10.115163 6.146514 46 1 0 -0.489966 6.497023 3.635542 47 1 0 -2.265049 6.519388 3.637529 48 1 0 -1.371428 7.427331 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927362 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639042 4.246564 4.795749 0.000000 5 N 5.446972 3.884315 5.610104 2.852397 0.000000 6 N 5.938573 5.186279 6.195704 3.086685 1.350502 7 N 7.632989 5.326324 5.677808 4.515632 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141584 9.011318 10.179052 10 C 7.218837 5.844807 6.183269 4.074118 2.083198 11 C 6.596135 4.018789 5.280796 3.826977 1.345691 12 C 4.088687 3.015402 5.833691 2.422628 1.446306 13 C 4.036799 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715551 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233780 7.162049 2.932703 4.268571 17 C 1.714640 6.346352 9.526146 4.977152 5.927491 18 C 2.543228 6.358945 8.775521 4.072236 5.347594 19 C 8.188872 11.582983 12.242193 7.976692 9.179324 20 C 3.982868 7.642690 9.472003 4.748935 6.060296 21 C 4.699280 8.734433 10.829084 6.071569 7.054014 22 C 6.073835 9.959758 11.624496 6.958511 7.964794 23 C 6.764681 10.225741 11.204228 6.763326 8.012106 24 C 6.297184 9.316384 9.898755 5.606891 7.152309 25 C 4.981850 7.997044 8.962372 4.469020 6.128749 26 C 5.267949 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715111 31 C 5.611384 1.354436 4.068841 3.688089 3.682699 32 H 8.006532 6.919784 6.823514 4.796580 3.125392 33 H 6.777089 3.412554 5.102277 4.320593 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257269 10.605985 6.040930 6.851012 37 H 4.423468 8.746225 11.360578 6.574159 7.303782 38 H 6.770124 10.822093 12.673282 7.979536 8.812564 39 H 7.122447 9.755146 9.735652 5.795082 7.480457 40 H 4.926392 7.377051 7.952543 3.622082 5.632793 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374135 2.555514 4.510065 5.769501 5.444251 44 H 4.150796 2.316420 6.159255 3.361929 2.072212 45 H 3.497249 3.846017 6.772768 2.721228 2.044539 46 H 4.208534 4.651720 5.471337 2.630653 5.189885 47 H 3.463558 4.388917 6.572899 3.945770 5.962625 48 H 4.611350 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445742 0.000000 9 N 9.194399 11.289742 7.632512 0.000000 10 C 1.321800 1.358184 5.749484 9.975611 0.000000 11 C 2.203547 1.322380 5.676528 11.356731 2.087242 12 C 2.434907 3.603320 3.376462 10.049193 3.473856 13 C 3.298016 4.422621 2.970500 10.011735 4.295824 14 C 4.612069 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945643 3.172186 10.364934 6.792594 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038445 8.044358 2.306736 7.760533 7.354143 18 C 5.252662 7.378512 1.378669 6.862472 6.560189 19 C 8.261080 10.413475 6.486665 1.163211 9.126809 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555195 8.806940 3.732657 4.832392 7.736101 22 C 7.280478 9.532272 4.877855 3.510302 8.354849 23 C 7.206989 9.422758 5.089865 2.592215 8.190864 24 C 6.385382 8.562283 4.252122 3.510843 7.373013 25 C 5.552276 7.754829 2.871221 4.833503 6.672316 26 C 4.023633 4.382613 4.427037 11.345405 4.659528 27 C 4.397718 4.502639 5.181924 11.509092 4.787838 28 C 5.483442 5.080329 6.531409 12.822025 5.635267 29 C 6.176053 5.530508 7.208082 13.915278 6.306235 30 C 5.916398 5.428751 6.690540 13.790254 6.208794 31 C 4.909156 4.873855 5.366007 12.571996 5.434679 32 H 2.101058 2.151168 6.370489 9.683294 1.081943 33 H 3.232411 2.149312 6.169844 12.299610 3.147114 34 H 3.262027 5.057131 1.907289 8.163257 4.409809 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908580 8.932508 3.350790 7.717417 8.207704 37 H 6.921932 9.124815 4.073546 5.635898 8.125307 38 H 8.110246 10.341080 5.835949 3.493201 9.152098 39 H 6.645851 8.713502 4.891964 3.494517 7.515384 40 H 5.142830 7.242357 2.525492 5.647382 6.241216 41 H 4.189123 4.576788 4.923737 10.699355 4.595933 42 H 7.123945 6.257384 8.281096 14.916248 7.131929 43 H 6.713328 6.094529 7.452685 14.704771 6.976024 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767047 9.223700 3.752562 46 H 5.647804 6.985266 2.990129 9.638217 6.683543 47 H 6.642759 7.932548 3.470412 10.546401 7.752804 48 H 6.086719 6.954831 4.179224 11.326929 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214520 4.789558 4.817721 3.915582 4.672544 18 C 6.681030 4.387793 4.270128 3.670766 4.346688 19 C 10.394252 8.972033 8.928026 8.919938 9.263364 20 C 7.400219 5.369014 5.282797 4.933537 5.478284 21 C 8.386809 6.411877 6.528320 6.146298 6.769061 22 C 9.268948 7.491997 7.594909 7.344597 7.885189 23 C 9.275360 7.683396 7.629003 7.543364 7.934261 24 C 8.393093 6.839703 6.597910 6.599038 6.872927 25 C 7.414609 5.641210 5.342698 5.237066 5.562495 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534612 3.622776 3.664313 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715292 5.090102 4.354547 5.125932 5.093430 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601441 4.874309 5.925395 34 H 4.414079 2.665862 1.923668 2.470437 3.065841 35 H 4.906129 2.736190 2.168901 1.093366 2.154239 36 H 8.131668 5.747476 5.877014 4.951740 5.671668 37 H 8.625653 6.564907 6.820665 6.312886 7.046781 38 H 10.104035 8.352747 8.556458 8.275309 8.863567 39 H 8.645995 7.296877 6.939047 7.074734 7.214804 40 H 6.869229 5.155174 4.627075 4.613647 4.791231 41 H 4.047184 3.828713 2.726224 3.862670 3.817602 42 H 5.547982 6.138403 5.438438 6.176504 6.056736 43 H 5.013516 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189653 2.811292 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610916 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722659 3.028536 2.502845 3.717699 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327704 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764669 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290469 6.763031 27 C 4.872042 7.236138 6.550308 10.519609 7.365543 28 C 6.126830 8.529491 7.903322 11.853699 8.745299 29 C 6.579276 8.992563 8.553402 12.907273 9.546596 30 C 5.875443 8.224440 7.967940 12.730928 9.097447 31 C 4.534335 6.862807 6.616149 11.491723 7.770021 32 H 6.777430 7.956289 7.073808 8.928129 7.173427 33 H 5.731555 7.623386 7.225588 11.307034 8.092836 34 H 2.423436 4.173216 3.158106 7.099992 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607626 2.940735 37 H 4.829008 2.741446 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187463 5.883542 4.634031 2.675957 3.408616 40 H 3.784475 4.035270 2.687833 4.592446 2.152612 41 H 4.888047 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521811 8.787462 8.671934 13.627274 9.876284 44 H 3.379923 5.139721 5.008931 9.885372 6.130794 45 H 2.556605 3.927208 3.540225 8.132844 4.485807 46 H 2.766990 4.796162 4.187602 8.573784 5.083953 47 H 2.690427 4.482108 4.395359 9.435844 5.582044 48 H 3.436362 5.706855 5.403198 10.241519 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036409 9.077366 9.031162 7.922457 6.712300 27 C 8.698156 9.605355 9.359124 8.136827 7.052820 28 C 10.081406 10.988576 10.717538 9.473057 8.413680 29 C 10.846753 11.853602 11.708624 10.518449 9.377638 30 C 10.332323 11.439327 11.457362 10.361739 9.131694 31 C 8.978968 10.109975 10.189820 9.146878 7.884997 32 H 7.949152 8.401110 8.133666 7.370256 6.859722 33 H 9.105728 10.072895 10.137745 9.239377 8.180794 34 H 5.103182 5.998807 5.846318 4.729878 3.535699 35 H 6.804417 8.074362 8.403194 7.546278 6.171290 36 H 2.932193 4.252800 5.275707 5.288990 4.291954 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247634 9.040203 8.662877 7.388815 6.406134 42 H 11.923820 12.919564 12.745511 11.534628 10.415813 43 H 11.065119 12.224321 12.325103 11.275031 10.012269 44 H 7.095273 8.254011 8.567338 7.791157 6.554788 45 H 5.426140 6.526784 6.825730 6.107338 4.917498 46 H 6.440712 7.428297 7.307528 6.150609 4.920037 47 H 6.779501 7.936286 8.091789 7.127086 5.814731 48 H 7.831962 8.934996 8.935008 7.822206 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616321 6.436183 7.197879 7.207478 33 H 3.174480 3.708102 4.121983 4.109857 3.623784 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340708 9.143876 10.514499 11.166423 10.527502 38 H 10.055685 10.629341 12.014929 12.850690 12.390305 39 H 8.144618 8.173958 9.455470 10.593039 10.578331 40 H 5.893420 6.117283 7.455140 8.467777 8.313760 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653423 4.731947 5.436460 5.219785 47 H 4.007328 4.726415 5.637026 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471666 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040863 4.990963 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860971 8.761006 8.544510 5.215980 5.207847 37 H 9.150421 8.404498 9.278434 5.631522 6.818154 38 H 11.044719 9.156173 10.910965 7.022286 8.942660 39 H 9.441132 7.424231 9.518228 5.019150 8.084076 40 H 7.126803 6.495382 7.597757 2.752142 5.630500 41 H 3.369654 5.280611 4.270429 3.172605 4.523830 42 H 3.390749 7.979077 4.876939 6.933497 6.066671 43 H 2.136507 7.995575 4.120280 6.556898 4.579148 44 H 2.813147 5.156260 2.673821 3.644905 2.556494 45 H 4.109436 4.603039 3.785242 2.558526 3.022953 46 H 4.246895 7.426853 6.270561 2.645870 3.063030 47 H 4.426082 8.601691 6.839902 3.874083 2.512167 48 H 3.062230 7.887435 5.749511 3.741713 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312220 0.000000 38 H 4.712208 2.456503 0.000000 39 H 6.302924 4.960188 4.306942 0.000000 40 H 4.764162 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804072 10.085914 7.324340 5.425837 42 H 11.096134 12.249473 13.922034 11.567606 9.485609 43 H 9.734720 11.177343 13.144213 11.543634 9.235736 44 H 6.030622 7.107218 9.061284 8.306290 6.113512 45 H 4.832584 5.528714 7.345058 6.678561 4.606707 46 H 5.807082 6.876329 8.453219 6.377302 4.041490 47 H 5.372218 6.965032 8.865001 7.545756 5.158411 48 H 6.703002 8.111941 9.924034 8.087208 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904993 4.824704 48 H 3.557334 5.128211 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669739072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000016 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3171 1679. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2851 2423. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000009 0.000000723 0.000000366 2 9 0.000000322 0.000001110 0.000000663 3 9 -0.000000448 0.000000329 -0.000000114 4 8 -0.000000142 -0.000000036 -0.000000121 5 7 0.000000811 -0.000000242 0.000000373 6 7 0.000000629 -0.000000492 0.000000208 7 7 0.000001129 -0.000000515 0.000000341 8 7 -0.000000121 0.000000016 -0.000000014 9 7 -0.000000411 -0.000002065 -0.000001148 10 6 0.000000953 -0.000000838 0.000000220 11 6 0.000000764 -0.000000121 0.000000521 12 6 0.000000573 0.000000244 0.000000335 13 6 0.000000024 0.000000293 0.000000216 14 6 -0.000000172 0.000000622 0.000000142 15 6 -0.000000677 0.000000846 -0.000000015 16 6 -0.000000218 0.000000449 0.000000163 17 6 0.000000004 0.000000278 0.000000073 18 6 -0.000000108 -0.000000033 -0.000000136 19 6 -0.000000276 -0.000001756 -0.000000893 20 6 -0.000000201 -0.000000461 -0.000000390 21 6 -0.000000056 -0.000000644 -0.000000336 22 6 -0.000000222 -0.000001006 -0.000000481 23 6 -0.000000272 -0.000001320 -0.000000755 24 6 -0.000000447 -0.000001116 -0.000000869 25 6 -0.000000455 -0.000000688 -0.000000572 26 6 -0.000000004 0.000000514 0.000000223 27 6 -0.000000199 0.000000319 0.000000025 28 6 -0.000000292 0.000000568 0.000000028 29 6 -0.000000097 0.000000888 0.000000347 30 6 0.000000079 0.000001088 0.000000567 31 6 0.000000077 0.000000940 0.000000409 32 1 0.000001043 -0.000001146 0.000000107 33 1 0.000000935 0.000000209 0.000000624 34 1 -0.000000175 -0.000000134 -0.000000174 35 1 -0.000000031 0.000000953 0.000000397 36 1 -0.000000000 0.000000288 0.000000118 37 1 0.000000136 -0.000000489 -0.000000119 38 1 0.000000014 -0.000001190 -0.000000486 39 1 -0.000000596 -0.000001324 -0.000000955 40 1 -0.000000497 -0.000000604 -0.000000548 41 1 -0.000000339 0.000000040 -0.000000160 42 1 -0.000000157 0.000001041 0.000000372 43 1 0.000000206 0.000001388 0.000000730 44 1 0.000000640 0.000000457 0.000000623 45 1 0.000000537 0.000000055 0.000000320 46 1 -0.000000781 0.000000537 -0.000000227 47 1 -0.000000786 0.000001037 -0.000000015 48 1 -0.000000688 0.000000989 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000034 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= 2.14D-11 DEPred=-8.92D-12 R=-2.40D+00 Trust test=-2.40D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.38860363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.003308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979446 6.699205 2 9 0 -1.993400 10.817135 2.790042 3 9 0 2.391256 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125431 10.941166 5.939228 7 7 0 2.681434 12.650957 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039734 11.827366 5.584468 11 6 0 1.459934 12.231509 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352520 8.344485 4.379649 15 6 0 -1.369704 7.119355 3.455901 16 6 0 -1.475290 7.895659 5.810217 17 6 0 -2.183645 7.277659 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262226 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110567 6.362939 10.063667 22 6 0 0.820037 5.787095 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345723 9.012309 25 6 0 1.325506 5.920973 8.171957 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974577 28 6 0 1.302956 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997226 11.884337 6.085031 33 1 0 0.802080 12.631984 3.522959 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979393 4.143957 36 1 0 -2.733840 7.070012 8.960849 37 1 0 -1.020660 6.776336 10.485662 38 1 0 0.630857 5.739830 11.979834 39 1 0 3.190890 4.948706 8.607877 40 1 0 1.514011 5.969830 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471825 0.357067 44 1 0 -0.941689 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489977 6.497027 3.635540 47 1 0 -2.265059 6.519396 3.637533 48 1 0 -1.371441 7.427338 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446982 3.884318 5.610106 2.852395 0.000000 6 N 5.938578 5.186282 6.195715 3.086688 1.350502 7 N 7.633000 5.326329 5.677801 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011315 10.179039 10 C 7.218844 5.844812 6.183274 4.074114 2.083198 11 C 6.596147 4.018793 5.280787 3.826967 1.345691 12 C 4.088697 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715545 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346357 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179312 20 C 3.982868 7.642691 9.472002 4.748935 6.060294 21 C 4.699279 8.734445 10.829093 6.071580 7.054036 22 C 6.073834 9.959768 11.624503 6.958520 7.964810 23 C 6.764682 10.225740 11.204225 6.763324 8.012096 24 C 6.297186 9.316374 9.898742 5.606877 7.152275 25 C 4.981852 7.997033 8.962359 4.469004 6.128714 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931759 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068842 3.688089 3.682702 32 H 8.006537 6.919789 6.823522 4.796577 3.125392 33 H 6.777105 3.412559 5.102258 4.320581 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257274 10.605984 6.040932 6.851021 37 H 4.423466 8.746247 11.360596 6.574180 7.303826 38 H 6.770122 10.822108 12.673295 7.979551 8.812593 39 H 7.122450 9.755128 9.735630 5.795058 7.480403 40 H 4.926396 7.377032 7.952519 3.622049 5.632733 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150810 2.316421 6.159255 3.361929 2.072212 45 H 3.497260 3.846016 6.772768 2.721229 2.044538 46 H 4.208529 4.651718 5.471331 2.630653 5.189883 47 H 3.463548 4.388917 6.572896 3.945770 5.962625 48 H 4.611344 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194381 11.289717 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975586 0.000000 11 C 2.203547 1.322380 5.676522 11.356713 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743615 6.945638 3.172189 10.364941 6.792592 16 C 4.717728 6.437403 1.305059 8.894107 5.991221 17 C 6.038448 8.044366 2.306736 7.760535 7.354147 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261063 10.413453 6.486665 1.163211 9.126787 20 C 5.643295 7.882910 2.462903 5.393126 6.869457 21 C 6.555215 8.806963 3.732660 4.832392 7.736122 22 C 7.280492 9.532287 4.877857 3.510303 8.354864 23 C 7.206975 9.422740 5.089866 2.592215 8.190845 24 C 6.385339 8.562234 4.252119 3.510843 7.372963 25 C 5.552234 7.754783 2.871217 4.833503 6.672268 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509089 4.787841 28 C 5.483451 5.080324 6.531408 12.822022 5.635272 29 C 6.176061 5.530507 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208800 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683264 1.081943 33 H 3.232411 2.149312 6.169839 12.299595 3.147114 34 H 3.262025 5.057119 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932519 3.350790 7.717420 8.207711 37 H 6.921977 9.124866 4.073551 5.635897 8.125356 38 H 8.110276 10.341113 5.835952 3.493201 9.152130 39 H 6.645786 8.713426 4.891961 3.494518 7.515306 40 H 5.142759 7.242282 2.525486 5.647382 6.241137 41 H 4.189132 4.576778 4.923735 10.699352 4.595934 42 H 7.123954 6.257383 8.281095 14.916245 7.131936 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985257 2.990133 9.638225 6.683539 47 H 6.642760 7.932544 3.470414 10.546409 7.752802 48 H 6.086723 6.954826 4.179227 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789566 4.817724 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394237 8.972028 8.928024 8.919939 9.263370 20 C 7.400215 5.369014 5.282797 4.933538 5.478286 21 C 8.386832 6.411897 6.528332 6.146302 6.769059 22 C 9.268964 7.492012 7.594918 7.344600 7.885188 23 C 9.275347 7.683393 7.629001 7.543365 7.934266 24 C 8.393053 6.839681 6.597897 6.599036 6.872936 25 C 7.414570 5.641188 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131680 5.747485 5.877017 4.951739 5.671662 37 H 8.625701 6.564945 6.820687 6.312893 7.046775 38 H 10.104067 8.352772 8.556473 8.275314 8.863564 39 H 8.645933 7.296842 6.939026 7.074729 7.214817 40 H 6.869164 5.155132 4.627048 4.613642 4.791247 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346523 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956292 7.073802 8.928101 7.173416 33 H 5.731557 7.623398 7.225591 11.307021 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379927 5.139733 5.008936 9.885369 6.130797 45 H 2.556607 3.927218 3.540229 8.132840 4.485808 46 H 2.766990 4.796158 4.187603 8.573792 5.083956 47 H 2.690426 4.482100 4.395358 9.435850 5.582045 48 H 3.436361 5.706851 5.403199 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036419 9.077375 9.031161 7.922445 6.712287 27 C 8.698166 9.605362 9.359122 8.136814 7.052807 28 C 10.081415 10.988584 10.717536 9.473044 8.413667 29 C 10.846763 11.853610 11.708623 10.518437 9.377626 30 C 10.332333 11.439335 11.457360 10.361728 9.131683 31 C 8.978979 10.109984 10.189820 9.146867 7.884986 32 H 7.949172 8.401123 8.133643 7.370198 6.859668 33 H 9.105752 10.072911 10.137735 9.239341 8.180760 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040210 8.662875 7.388801 6.406119 42 H 11.923829 12.919572 12.745510 11.534617 10.415801 43 H 11.065130 12.224330 12.325102 11.275021 10.012259 44 H 7.095293 8.254027 8.567336 7.791138 6.554768 45 H 5.426162 6.526801 6.825727 6.107316 4.917475 46 H 6.440710 7.428297 7.307535 6.150622 4.920050 47 H 6.779492 7.936280 8.091795 7.127101 5.814746 48 H 7.831961 8.934997 8.935014 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616326 6.436191 7.197887 7.207485 33 H 3.174470 3.708086 4.121966 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033385 9.220697 37 H 8.340729 9.143895 10.514518 11.166443 10.527523 38 H 10.055700 10.629354 12.014942 12.850704 12.390319 39 H 8.144597 8.173936 9.455449 10.593019 10.578311 40 H 5.893395 6.117257 7.455116 8.467755 8.313739 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761010 8.544526 5.215982 5.207847 37 H 9.150443 8.404546 9.278482 5.631540 6.818161 38 H 11.044734 9.156206 10.910997 7.022299 8.942664 39 H 9.441113 7.424143 9.518171 5.019129 8.084070 40 H 7.126781 6.495298 7.597698 2.752109 5.630493 41 H 3.369654 5.280615 4.270410 3.172604 4.523829 42 H 3.390749 7.979087 4.876927 6.933497 6.066673 43 H 2.136507 7.995582 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109436 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426850 6.270549 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062228 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302932 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804090 10.085927 7.324316 5.425808 42 H 11.096136 12.249492 13.922048 11.567585 9.485588 43 H 9.734724 11.177364 13.144227 11.543615 9.235716 44 H 6.030634 7.107256 9.061310 8.306258 6.113476 45 H 4.832595 5.528756 7.345084 6.678527 4.606664 46 H 5.807077 6.876323 8.453216 6.377320 4.041512 47 H 5.372209 6.965015 8.864990 7.545779 5.158439 48 H 6.702997 8.111937 9.924033 8.087220 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128209 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671833090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000016 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000074 0.000000716 0.000000267 2 9 0.000000313 0.000001098 0.000000682 3 9 -0.000000458 0.000000349 -0.000000122 4 8 -0.000000154 -0.000000058 -0.000000102 5 7 0.000000535 -0.000000029 0.000000263 6 7 0.000000961 -0.000000734 0.000000272 7 7 0.000000881 -0.000000593 0.000000476 8 7 -0.000000230 0.000000102 -0.000000191 9 7 -0.000000450 -0.000002033 -0.000001182 10 6 0.000000951 -0.000000669 0.000000150 11 6 0.000001165 -0.000000022 0.000000403 12 6 0.000000377 0.000000066 0.000000404 13 6 0.000000046 0.000000341 0.000000102 14 6 -0.000000198 0.000000680 0.000000242 15 6 -0.000000618 0.000000792 -0.000000028 16 6 -0.000000155 0.000000504 0.000000022 17 6 -0.000000069 0.000000290 0.000000117 18 6 -0.000000185 -0.000000093 0.000000041 19 6 -0.000000263 -0.000001795 -0.000000881 20 6 -0.000000181 -0.000000489 -0.000000266 21 6 -0.000000024 -0.000000639 -0.000000292 22 6 -0.000000076 -0.000001041 -0.000000529 23 6 -0.000000412 -0.000001236 -0.000000808 24 6 -0.000000456 -0.000001154 -0.000000789 25 6 -0.000000358 -0.000000772 -0.000000546 26 6 -0.000000024 0.000000548 0.000000209 27 6 -0.000000239 0.000000365 0.000000015 28 6 -0.000000230 0.000000487 0.000000133 29 6 -0.000000126 0.000000917 0.000000305 30 6 0.000000074 0.000001108 0.000000494 31 6 0.000000158 0.000000883 0.000000542 32 1 0.000000993 -0.000001145 0.000000106 33 1 0.000000912 0.000000157 0.000000657 34 1 -0.000000162 -0.000000142 -0.000000144 35 1 -0.000000030 0.000000924 0.000000392 36 1 0.000000052 0.000000275 0.000000157 37 1 0.000000132 -0.000000428 -0.000000128 38 1 0.000000042 -0.000001163 -0.000000502 39 1 -0.000000625 -0.000001354 -0.000000946 40 1 -0.000000533 -0.000000616 -0.000000603 41 1 -0.000000336 0.000000059 -0.000000195 42 1 -0.000000156 0.000001044 0.000000358 43 1 0.000000190 0.000001394 0.000000727 44 1 0.000000657 0.000000482 0.000000554 45 1 0.000000536 0.000000050 0.000000379 46 1 -0.000000818 0.000000538 -0.000000247 47 1 -0.000000796 0.000001043 -0.000000011 48 1 -0.000000690 0.000000995 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000040 Search for a local minimum. Step number 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= -2.86D-11 DEPred=-9.00D-12 R= 3.18D+00 Trust test= 3.18D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.83447272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 0.00000 0.00000 2.14391 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 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D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.021058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979452 6.699205 2 9 0 -1.993401 10.817127 2.790040 3 9 0 2.391266 9.345374 -0.041539 4 8 0 1.083788 8.428270 4.480477 5 7 0 1.110910 11.214489 5.090747 6 7 0 2.125429 10.941174 5.939220 7 7 0 2.681410 12.650982 4.565658 8 7 0 -0.489312 7.380099 6.492296 9 7 0 3.766261 4.199815 11.972363 10 6 0 3.039722 11.827386 5.584464 11 6 0 1.459913 12.231524 4.281600 12 6 0 -0.109713 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344480 4.379647 15 6 0 -1.369692 7.119348 3.455900 16 6 0 -1.475287 7.895655 5.810215 17 6 0 -2.183640 7.277667 8.054279 18 6 0 -0.864019 7.030416 7.772158 19 6 0 2.981159 4.681871 11.262224 20 6 0 0.123651 6.433700 8.681931 21 6 0 -0.110548 6.362974 10.063671 22 6 0 0.820053 5.787126 10.912869 23 6 0 2.016336 5.273733 10.389946 24 6 0 2.265906 5.345676 9.012303 25 6 0 1.325487 5.920932 8.171951 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188317 9.284865 1.974579 28 6 0 1.302963 9.709544 0.659566 29 6 0 0.339081 10.493226 0.044145 30 6 0 -0.779462 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997216 11.884361 6.085024 33 1 0 0.802052 12.632000 3.522971 34 1 0 0.898582 7.980669 5.330049 35 1 0 -2.210881 8.979384 4.143951 36 1 0 -2.733834 7.070024 8.960852 37 1 0 -1.020625 6.776405 10.485670 38 1 0 0.630887 5.739889 11.979842 39 1 0 3.190854 4.948627 8.607866 40 1 0 1.513979 5.969761 7.105388 41 1 0 1.960976 8.672124 2.421677 42 1 0 0.462191 10.806230 -0.986528 43 1 0 -1.566009 11.471820 0.357066 44 1 0 -0.941696 11.087876 4.836113 45 1 0 -0.251799 10.115163 6.146515 46 1 0 -0.489965 6.497022 3.635543 47 1 0 -2.265047 6.519388 3.637529 48 1 0 -1.371427 7.427330 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927361 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639042 4.246564 4.795749 0.000000 5 N 5.446971 3.884314 5.610103 2.852398 0.000000 6 N 5.938574 5.186278 6.195702 3.086686 1.350502 7 N 7.632988 5.326321 5.677807 4.515633 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384928 9 N 9.349230 12.699511 13.141585 9.011318 10.179056 10 C 7.218837 5.844805 6.183267 4.074119 2.083198 11 C 6.596133 4.018787 5.280797 3.826978 1.345691 12 C 4.088685 3.015402 5.833691 2.422628 1.446306 13 C 4.036799 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715552 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233780 7.162049 2.932703 4.268572 17 C 1.714640 6.346352 9.526146 4.977152 5.927491 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582984 12.242194 7.976692 9.179328 20 C 3.982868 7.642690 9.472003 4.748935 6.060298 21 C 4.699280 8.734433 10.829084 6.071569 7.054015 22 C 6.073835 9.959758 11.624496 6.958511 7.964796 23 C 6.764681 10.225741 11.204228 6.763326 8.012109 24 C 6.297184 9.316385 9.898756 5.606892 7.152313 25 C 4.981850 7.997044 8.962372 4.469021 6.128753 26 C 5.267949 2.374889 3.627073 2.359808 3.018252 27 C 6.424964 3.624380 2.348506 2.650322 3.666052 28 C 7.595393 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931755 2.343705 3.610220 4.799928 4.715110 31 C 5.611384 1.354436 4.068841 3.688089 3.682698 32 H 8.006533 6.919783 6.823511 4.796581 3.125392 33 H 6.777087 3.412552 5.102279 4.320595 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257268 10.605985 6.040930 6.851012 37 H 4.423469 8.746224 11.360578 6.574158 7.303781 38 H 6.770124 10.822093 12.673282 7.979536 8.812564 39 H 7.122447 9.755147 9.735653 5.795083 7.480462 40 H 4.926392 7.377052 7.952545 3.622084 5.632798 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877502 4.504722 2.597775 5.994099 6.125422 43 H 7.374134 2.555514 4.510065 5.769501 5.444249 44 H 4.150793 2.316420 6.159256 3.361929 2.072212 45 H 3.497249 3.846017 6.772767 2.721228 2.044539 46 H 4.208535 4.651720 5.471337 2.630653 5.189885 47 H 3.463559 4.388917 6.572899 3.945769 5.962626 48 H 4.611350 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452417 6.445745 0.000000 9 N 9.194404 11.289748 7.632512 0.000000 10 C 1.321800 1.358184 5.749487 9.975618 0.000000 11 C 2.203547 1.322380 5.676529 11.356735 2.087242 12 C 2.434907 3.603320 3.376462 10.049194 3.473856 13 C 3.298016 4.422622 2.970500 10.011736 4.295824 14 C 4.612069 5.903653 2.477587 10.051341 5.733582 15 C 5.743614 6.945644 3.172186 10.364933 6.792594 16 C 4.717731 6.437405 1.305059 8.894107 5.991225 17 C 6.038446 8.044359 2.306736 7.760533 7.354144 18 C 5.252665 7.378514 1.378669 6.862472 6.560192 19 C 8.261085 10.413481 6.486665 1.163211 9.126816 20 C 5.643305 7.882920 2.462904 5.393125 6.869469 21 C 6.555197 8.806942 3.732657 4.832392 7.736103 22 C 7.280481 9.532275 4.877855 3.510303 8.354853 23 C 7.206993 9.422763 5.089865 2.592215 8.190870 24 C 6.385387 8.562289 4.252122 3.510843 7.373021 25 C 5.552281 7.754835 2.871221 4.833503 6.672323 26 C 4.023632 4.382612 4.427037 11.345406 4.659527 27 C 4.397717 4.502639 5.181925 11.509093 4.787836 28 C 5.483440 5.080328 6.531409 12.822025 5.635265 29 C 6.176051 5.530506 7.208082 13.915278 6.306233 30 C 5.916397 5.428748 6.690540 13.790254 6.208791 31 C 4.909154 4.873853 5.366007 12.571997 5.434677 32 H 2.101058 2.151168 6.370493 9.683303 1.081943 33 H 3.232411 2.149312 6.169844 12.299614 3.147114 34 H 3.262029 5.057133 1.907289 8.163258 4.409811 35 H 5.086767 6.131311 3.322083 10.947810 6.144511 36 H 6.908582 8.932508 3.350790 7.717417 8.207706 37 H 6.921933 9.124815 4.073545 5.635898 8.125308 38 H 8.110249 10.341082 5.835949 3.493201 9.152101 39 H 6.645858 8.713510 4.891964 3.494518 7.515393 40 H 5.142836 7.242364 2.525492 5.647383 6.241223 41 H 4.189122 4.576789 4.923737 10.699356 4.595932 42 H 7.123943 6.257381 8.281096 14.916249 7.131926 43 H 6.713326 6.094525 7.452685 14.704771 6.976021 44 H 3.262763 3.955167 4.085977 10.978903 4.118081 45 H 2.525169 4.187267 2.767047 9.223701 3.752562 46 H 5.647805 6.985267 2.990128 9.638215 6.683544 47 H 6.642760 7.932548 3.470411 10.546400 7.752804 48 H 6.086718 6.954831 4.179224 11.326928 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969526 2.522581 1.504341 2.481250 17 C 7.214520 4.789557 4.817721 3.915582 4.672544 18 C 6.681032 4.387793 4.270128 3.670766 4.346688 19 C 10.394257 8.972034 8.928027 8.919939 9.263364 20 C 7.400221 5.369014 5.282797 4.933537 5.478283 21 C 8.386810 6.411877 6.528320 6.146298 6.769061 22 C 9.268950 7.491997 7.594909 7.344597 7.885188 23 C 9.275363 7.683397 7.629003 7.543364 7.934260 24 C 8.393098 6.839704 6.597911 6.599037 6.872925 25 C 7.414613 5.641212 5.342699 5.237065 5.562494 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534612 3.622776 3.664313 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715290 5.090102 4.354547 5.125932 5.093430 30 C 4.372145 4.400193 3.851721 4.424444 4.634140 31 C 3.676202 3.114035 2.564715 3.127941 3.614934 32 H 3.132214 4.460769 5.220242 6.637672 7.643385 33 H 1.081055 2.858711 3.601441 4.874308 5.925395 34 H 4.414081 2.665863 1.923668 2.470437 3.065840 35 H 4.906128 2.736190 2.168901 1.093366 2.154239 36 H 8.131667 5.747475 5.877014 4.951740 5.671668 37 H 8.625652 6.564906 6.820664 6.312886 7.046781 38 H 10.104036 8.352746 8.556458 8.275309 8.863567 39 H 8.646001 7.296879 6.939048 7.074734 7.214802 40 H 6.869235 5.155177 4.627076 4.613647 4.791229 41 H 4.047186 3.828713 2.726224 3.862670 3.817602 42 H 5.547981 6.138403 5.438438 6.176504 6.056737 43 H 5.013514 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178994 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028536 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764669 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290470 6.763031 27 C 4.872042 7.236138 6.550308 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875443 8.224439 7.967940 12.730929 9.097447 31 C 4.534335 6.862807 6.616149 11.491724 7.770021 32 H 6.777432 7.956292 7.073811 8.928137 7.173432 33 H 5.731555 7.623385 7.225588 11.307038 8.092837 34 H 2.423436 4.173216 3.158106 7.099993 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829008 2.741446 2.729871 4.583054 2.163397 38 H 6.866411 5.069159 4.648098 2.675473 3.408061 39 H 6.187463 5.883542 4.634031 2.675957 3.408616 40 H 3.784475 4.035269 2.687832 4.592447 2.152612 41 H 4.888047 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521811 8.787462 8.671934 13.627275 9.876284 44 H 3.379921 5.139719 5.008930 9.885373 6.130794 45 H 2.556606 3.927207 3.540225 8.132845 4.485807 46 H 2.766990 4.796163 4.187602 8.573783 5.083952 47 H 2.690427 4.482108 4.395359 9.435843 5.582043 48 H 3.436362 5.706855 5.403198 10.241518 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036408 9.077366 9.031162 7.922457 6.712301 27 C 8.698156 9.605354 9.359124 8.136828 7.052821 28 C 10.081406 10.988576 10.717538 9.473058 8.413681 29 C 10.846753 11.853602 11.708625 10.518449 9.377639 30 C 10.332322 11.439327 11.457362 10.361740 9.131695 31 C 8.978968 10.109975 10.189821 9.146878 7.884998 32 H 7.949156 8.401115 8.133674 7.370265 6.859729 33 H 9.105728 10.072896 10.137748 9.239381 8.180797 34 H 5.103181 5.998807 5.846318 4.729879 3.535700 35 H 6.804417 8.074363 8.403194 7.546278 6.171290 36 H 2.932193 4.252800 5.275707 5.288990 4.291954 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247634 9.040203 8.662877 7.388815 6.406135 42 H 11.923819 12.919564 12.745512 11.534629 10.415814 43 H 11.065119 12.224321 12.325103 11.275032 10.012270 44 H 7.095271 8.254010 8.567338 7.791158 6.554789 45 H 5.426139 6.526784 6.825730 6.107339 4.917499 46 H 6.440711 7.428296 7.307527 6.150607 4.920036 47 H 6.779501 7.936285 8.091788 7.127084 5.814729 48 H 7.831961 8.934996 8.935007 7.822205 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627689 5.616319 6.436180 7.197876 7.207475 33 H 3.174481 3.708104 4.121984 4.109857 3.623782 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302181 8.312449 9.600737 10.033384 9.220694 37 H 8.340707 9.143876 10.514498 11.166423 10.527501 38 H 10.055685 10.629340 12.014928 12.850690 12.390305 39 H 8.144619 8.173960 9.455472 10.593041 10.578332 40 H 5.893421 6.117285 7.455141 8.467778 8.313761 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937797 4.995693 4.060037 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653423 4.731947 5.436460 5.219785 47 H 4.007329 4.726415 5.637026 5.956953 5.402403 48 H 2.666403 3.192201 3.926339 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471664 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040865 4.990965 0.000000 35 H 2.835395 7.123701 4.775456 3.474626 0.000000 36 H 7.860971 8.761008 8.544508 5.215981 5.207848 37 H 9.150421 8.404500 9.278433 5.631521 6.818154 38 H 11.044718 9.156177 10.910965 7.022286 8.942660 39 H 9.441133 7.424241 9.518233 5.019151 8.084076 40 H 7.126804 6.495390 7.597762 2.752143 5.630499 41 H 3.369654 5.280610 4.270431 3.172605 4.523830 42 H 3.390749 7.979074 4.876939 6.933497 6.066671 43 H 2.136507 7.995571 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673821 3.644905 2.556493 45 H 4.109436 4.603040 3.785242 2.558526 3.022955 46 H 4.246895 7.426854 6.270561 2.645869 3.063030 47 H 4.426082 8.601692 6.839902 3.874083 2.512167 48 H 3.062230 7.887434 5.749511 3.741713 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312221 0.000000 38 H 4.712208 2.456503 0.000000 39 H 6.302924 4.960189 4.306942 0.000000 40 H 4.764162 4.301302 4.959133 2.472259 0.000000 41 H 8.207849 8.804072 10.085914 7.324341 5.425838 42 H 11.096134 12.249472 13.922034 11.567607 9.485610 43 H 9.734720 11.177342 13.144212 11.543635 9.235737 44 H 6.030620 7.107215 9.061283 8.306291 6.113514 45 H 4.832583 5.528712 7.345057 6.678563 4.606709 46 H 5.807082 6.876329 8.453218 6.377300 4.041488 47 H 5.372218 6.965032 8.865001 7.545754 5.158408 48 H 6.703003 8.111941 9.924034 8.087207 5.702650 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538617 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494517 6.390572 6.054329 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824704 48 H 3.557334 5.128211 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669071693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3632 147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000035 0.000000725 0.000000381 2 9 0.000000322 0.000001110 0.000000664 3 9 -0.000000447 0.000000327 -0.000000113 4 8 -0.000000135 -0.000000040 -0.000000118 5 7 0.000000810 -0.000000290 0.000000406 6 7 0.000000584 -0.000000459 0.000000158 7 7 0.000001205 -0.000000492 0.000000355 8 7 -0.000000108 0.000000014 -0.000000017 9 7 -0.000000400 -0.000002071 -0.000001139 10 6 0.000000946 -0.000000843 0.000000219 11 6 0.000000722 -0.000000165 0.000000551 12 6 0.000000605 0.000000271 0.000000336 13 6 0.000000016 0.000000305 0.000000230 14 6 -0.000000169 0.000000626 0.000000134 15 6 -0.000000679 0.000000846 -0.000000016 16 6 -0.000000187 0.000000418 0.000000216 17 6 -0.000000002 0.000000278 0.000000067 18 6 -0.000000114 -0.000000013 -0.000000188 19 6 -0.000000373 -0.000001696 -0.000000979 20 6 -0.000000187 -0.000000467 -0.000000386 21 6 -0.000000052 -0.000000649 -0.000000337 22 6 -0.000000158 -0.000001037 -0.000000489 23 6 -0.000000251 -0.000001332 -0.000000742 24 6 -0.000000448 -0.000001125 -0.000000798 25 6 -0.000000454 -0.000000686 -0.000000568 26 6 -0.000000021 0.000000515 0.000000230 27 6 -0.000000189 0.000000314 0.000000021 28 6 -0.000000298 0.000000578 0.000000012 29 6 -0.000000105 0.000000887 0.000000358 30 6 0.000000089 0.000001082 0.000000566 31 6 0.000000076 0.000000944 0.000000394 32 1 0.000001052 -0.000001145 0.000000111 33 1 0.000000915 0.000000224 0.000000600 34 1 -0.000000181 -0.000000133 -0.000000176 35 1 -0.000000034 0.000000956 0.000000392 36 1 -0.000000003 0.000000292 0.000000117 37 1 0.000000134 -0.000000490 -0.000000118 38 1 0.000000014 -0.000001189 -0.000000494 39 1 -0.000000604 -0.000001319 -0.000000953 40 1 -0.000000498 -0.000000604 -0.000000541 41 1 -0.000000335 0.000000036 -0.000000156 42 1 -0.000000157 0.000001039 0.000000376 43 1 0.000000209 0.000001386 0.000000732 44 1 0.000000640 0.000000455 0.000000624 45 1 0.000000539 0.000000054 0.000000302 46 1 -0.000000780 0.000000537 -0.000000225 47 1 -0.000000788 0.000001036 -0.000000015 48 1 -0.000000689 0.000000990 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000036 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= 2.27D-12 DEPred=-1.02D-11 R=-2.23D-01 Trust test=-2.23D-01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.79453381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -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 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.056964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979446 6.699205 2 9 0 -1.993400 10.817135 2.790042 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090748 6 7 0 2.125431 10.941166 5.939228 7 7 0 2.681435 12.650957 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039734 11.827366 5.584468 11 6 0 1.459935 12.231508 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344485 4.379649 15 6 0 -1.369704 7.119355 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183645 7.277659 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262226 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110567 6.362938 10.063666 22 6 0 0.820036 5.787095 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345724 9.012309 25 6 0 1.325506 5.920974 8.171957 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974577 28 6 0 1.302955 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997226 11.884336 6.085032 33 1 0 0.802081 12.631984 3.522958 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070012 8.960849 37 1 0 -1.020660 6.776335 10.485662 38 1 0 0.630856 5.739829 11.979834 39 1 0 3.190891 4.948707 8.607877 40 1 0 1.514012 5.969831 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986530 43 1 0 -1.566010 11.471825 0.357067 44 1 0 -0.941689 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489977 6.497027 3.635540 47 1 0 -2.265060 6.519396 3.637533 48 1 0 -1.371441 7.427338 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446982 3.884318 5.610106 2.852394 0.000000 6 N 5.938578 5.186283 6.195715 3.086688 1.350502 7 N 7.633000 5.326329 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011315 10.179038 10 C 7.218844 5.844812 6.183274 4.074114 2.083198 11 C 6.596147 4.018793 5.280787 3.826966 1.345691 12 C 4.088697 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715545 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932704 4.268572 17 C 1.714640 6.346357 9.526145 4.977153 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179312 20 C 3.982868 7.642691 9.472002 4.748935 6.060293 21 C 4.699279 8.734445 10.829093 6.071581 7.054037 22 C 6.073834 9.959768 11.624503 6.958520 7.964810 23 C 6.764682 10.225740 11.204225 6.763324 8.012096 24 C 6.297186 9.316374 9.898741 5.606877 7.152274 25 C 4.981852 7.997033 8.962358 4.469004 6.128713 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931759 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068842 3.688089 3.682702 32 H 8.006537 6.919789 6.823522 4.796577 3.125392 33 H 6.777105 3.412559 5.102257 4.320580 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257274 10.605984 6.040932 6.851021 37 H 4.423466 8.746248 11.360596 6.574180 7.303827 38 H 6.770122 10.822108 12.673295 7.979551 8.812593 39 H 7.122450 9.755127 9.735629 5.795057 7.480402 40 H 4.926396 7.377031 7.952518 3.622048 5.632732 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150810 2.316421 6.159255 3.361929 2.072212 45 H 3.497260 3.846016 6.772768 2.721229 2.044538 46 H 4.208529 4.651718 5.471331 2.630653 5.189883 47 H 3.463548 4.388917 6.572896 3.945770 5.962625 48 H 4.611344 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194381 11.289717 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975585 0.000000 11 C 2.203547 1.322380 5.676522 11.356713 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298019 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172189 10.364941 6.792592 16 C 4.717728 6.437403 1.305059 8.894107 5.991221 17 C 6.038448 8.044366 2.306736 7.760535 7.354147 18 C 5.252660 7.378511 1.378669 6.862472 6.560185 19 C 8.261063 10.413452 6.486665 1.163211 9.126786 20 C 5.643295 7.882909 2.462903 5.393126 6.869456 21 C 6.555216 8.806963 3.732660 4.832392 7.736122 22 C 7.280492 9.532287 4.877857 3.510303 8.354864 23 C 7.206974 9.422740 5.089866 2.592215 8.190844 24 C 6.385338 8.562233 4.252119 3.510844 7.372961 25 C 5.552233 7.754781 2.871217 4.833503 6.672267 26 C 4.023640 4.382610 4.427036 11.345403 4.659531 27 C 4.397728 4.502633 5.181923 11.509089 4.787841 28 C 5.483452 5.080324 6.531408 12.822022 5.635272 29 C 6.176062 5.530506 7.208081 13.915275 6.306242 30 C 5.916406 5.428752 6.690540 13.790251 6.208800 31 C 4.909162 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683263 1.081943 33 H 3.232411 2.149312 6.169839 12.299594 3.147114 34 H 3.262025 5.057119 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932519 3.350790 7.717421 8.207711 37 H 6.921977 9.124867 4.073551 5.635897 8.125357 38 H 8.110276 10.341114 5.835952 3.493201 9.152131 39 H 6.645785 8.713424 4.891960 3.494518 7.515304 40 H 5.142758 7.242280 2.525486 5.647382 6.241135 41 H 4.189133 4.576778 4.923735 10.699352 4.595934 42 H 7.123955 6.257383 8.281095 14.916245 7.131936 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985257 2.990133 9.638226 6.683539 47 H 6.642760 7.932543 3.470414 10.546409 7.752802 48 H 6.086723 6.954826 4.179227 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789566 4.817724 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394236 8.972028 8.928024 8.919939 9.263371 20 C 7.400215 5.369014 5.282797 4.933538 5.478286 21 C 8.386832 6.411898 6.528332 6.146302 6.769059 22 C 9.268964 7.492012 7.594918 7.344600 7.885188 23 C 9.275347 7.683392 7.629001 7.543365 7.934266 24 C 8.393052 6.839681 6.597897 6.599035 6.872936 25 C 7.414569 5.641187 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655283 29 C 4.715287 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874307 5.925387 34 H 4.414069 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131680 5.747485 5.877017 4.951739 5.671662 37 H 8.625702 6.564946 6.820688 6.312893 7.046775 38 H 10.104067 8.352772 8.556473 8.275314 8.863564 39 H 8.645931 7.296841 6.939025 7.074729 7.214817 40 H 6.869162 5.155131 4.627047 4.613642 4.791247 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346523 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452350 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486911 3.718375 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745298 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491721 7.770021 32 H 6.777427 7.956291 7.073802 8.928101 7.173415 33 H 5.731557 7.623399 7.225591 11.307020 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675958 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139733 5.008937 9.885368 6.130797 45 H 2.556607 3.927218 3.540229 8.132840 4.485808 46 H 2.766990 4.796158 4.187603 8.573792 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582045 48 H 3.436361 5.706851 5.403199 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922444 6.712287 27 C 8.698166 9.605362 9.359121 8.136814 7.052806 28 C 10.081415 10.988584 10.717536 9.473044 8.413667 29 C 10.846763 11.853610 11.708622 10.518436 9.377626 30 C 10.332333 11.439336 11.457360 10.361727 9.131682 31 C 8.978980 10.109984 10.189819 9.146866 7.884985 32 H 7.949172 8.401123 8.133642 7.370197 6.859667 33 H 9.105752 10.072912 10.137735 9.239340 8.180759 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040210 8.662874 7.388800 6.406119 42 H 11.923829 12.919572 12.745509 11.534616 10.415801 43 H 11.065131 12.224330 12.325102 11.275020 10.012259 44 H 7.095294 8.254027 8.567336 7.791137 6.554768 45 H 5.426163 6.526801 6.825727 6.107315 4.917474 46 H 6.440710 7.428297 7.307535 6.150622 4.920050 47 H 6.779492 7.936280 8.091795 7.127101 5.814746 48 H 7.831961 8.934997 8.935014 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616327 6.436191 7.197887 7.207485 33 H 3.174469 3.708085 4.121965 4.109844 3.623776 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033385 9.220697 37 H 8.340729 9.143896 10.514518 11.166443 10.527523 38 H 10.055700 10.629354 12.014942 12.850704 12.390320 39 H 8.144596 8.173935 9.455448 10.593018 10.578310 40 H 5.893394 6.117256 7.455115 8.467754 8.313738 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990952 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761010 8.544526 5.215982 5.207847 37 H 9.150443 8.404547 9.278483 5.631541 6.818162 38 H 11.044734 9.156206 10.910997 7.022299 8.942664 39 H 9.441112 7.424141 9.518169 5.019129 8.084070 40 H 7.126780 6.495296 7.597697 2.752108 5.630493 41 H 3.369654 5.280616 4.270410 3.172604 4.523829 42 H 3.390749 7.979087 4.876926 6.933497 6.066673 43 H 2.136507 7.995583 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109436 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426850 6.270549 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062228 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804090 10.085928 7.324315 5.425807 42 H 11.096136 12.249492 13.922049 11.567584 9.485587 43 H 9.734724 11.177364 13.144228 11.543614 9.235716 44 H 6.030634 7.107257 9.061310 8.306257 6.113475 45 H 4.832595 5.528756 7.345085 6.678526 4.606663 46 H 5.807077 6.876323 8.453216 6.377320 4.041512 47 H 5.372209 6.965014 8.864990 7.545779 5.158439 48 H 6.702997 8.111937 9.924033 8.087220 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557333 5.128209 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671905625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3466 3391. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2083 977. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000046 0.000000746 0.000000251 2 9 0.000000315 0.000001099 0.000000680 3 9 -0.000000455 0.000000347 -0.000000126 4 8 -0.000000178 -0.000000052 -0.000000097 5 7 0.000000723 0.000000008 0.000000331 6 7 0.000000828 -0.000000675 0.000000124 7 7 0.000000928 -0.000000433 0.000000346 8 7 -0.000000311 0.000000078 -0.000000045 9 7 -0.000000411 -0.000002057 -0.000001147 10 6 0.000000934 -0.000000859 0.000000332 11 6 0.000000960 -0.000000178 0.000000430 12 6 0.000000435 0.000000133 0.000000419 13 6 0.000000071 0.000000370 0.000000100 14 6 -0.000000199 0.000000686 0.000000187 15 6 -0.000000609 0.000000781 -0.000000037 16 6 -0.000000022 0.000000463 0.000000075 17 6 0.000000016 0.000000257 0.000000150 18 6 -0.000000104 -0.000000065 -0.000000121 19 6 -0.000000366 -0.000001733 -0.000000973 20 6 -0.000000213 -0.000000483 -0.000000273 21 6 -0.000000011 -0.000000640 -0.000000322 22 6 -0.000000051 -0.000001056 -0.000000529 23 6 -0.000000366 -0.000001261 -0.000000769 24 6 -0.000000466 -0.000001147 -0.000000774 25 6 -0.000000380 -0.000000766 -0.000000527 26 6 -0.000000026 0.000000538 0.000000210 27 6 -0.000000253 0.000000368 0.000000028 28 6 -0.000000226 0.000000479 0.000000142 29 6 -0.000000132 0.000000922 0.000000300 30 6 0.000000069 0.000001111 0.000000495 31 6 0.000000171 0.000000869 0.000000550 32 1 0.000001040 -0.000001119 0.000000109 33 1 0.000000944 0.000000167 0.000000658 34 1 -0.000000163 -0.000000141 -0.000000150 35 1 -0.000000046 0.000000931 0.000000390 36 1 0.000000038 0.000000273 0.000000163 37 1 0.000000122 -0.000000437 -0.000000125 38 1 0.000000033 -0.000001172 -0.000000512 39 1 -0.000000627 -0.000001339 -0.000000944 40 1 -0.000000528 -0.000000607 -0.000000588 41 1 -0.000000339 0.000000061 -0.000000200 42 1 -0.000000155 0.000001044 0.000000355 43 1 0.000000190 0.000001396 0.000000727 44 1 0.000000654 0.000000466 0.000000554 45 1 0.000000528 0.000000048 0.000000358 46 1 -0.000000822 0.000000543 -0.000000245 47 1 -0.000000804 0.000001041 -0.000000006 48 1 -0.000000691 0.000000997 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000025 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= -1.36D-11 DEPred=-1.06D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.11280760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 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0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-3.572976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979450 6.699205 2 9 0 -1.993400 10.817130 2.790042 3 9 0 2.391260 9.345369 -0.041542 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110914 11.214487 5.090747 6 7 0 2.125431 10.941171 5.939222 7 7 0 2.681420 12.650973 4.565655 8 7 0 -0.489313 7.380102 6.492297 9 7 0 3.766263 4.199821 11.972365 10 6 0 3.039727 11.827379 5.584464 11 6 0 1.459921 12.231519 4.281597 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369696 7.119351 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183642 7.277664 8.054278 18 6 0 -0.864020 7.030416 7.772158 19 6 0 2.981161 4.681876 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110557 6.362957 10.063669 22 6 0 0.820045 5.787111 10.912868 23 6 0 2.016337 5.273736 10.389947 24 6 0 2.265915 5.345696 9.012306 25 6 0 1.325496 5.920950 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974578 28 6 0 1.302959 9.709541 0.659564 29 6 0 0.339078 10.493225 0.044144 30 6 0 -0.779464 10.860587 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997221 11.884352 6.085025 33 1 0 0.802063 12.631995 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979388 4.143954 36 1 0 -2.733836 7.070019 8.960851 37 1 0 -1.020641 6.776374 10.485666 38 1 0 0.630872 5.739861 11.979839 39 1 0 3.190870 4.948661 8.607872 40 1 0 1.513994 5.969792 7.105393 41 1 0 1.960973 8.672120 2.421674 42 1 0 0.462187 10.806227 -0.986530 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941692 11.087879 4.836113 45 1 0 -0.251798 10.115164 6.146514 46 1 0 -0.489969 6.497024 3.635542 47 1 0 -2.265052 6.519391 3.637531 48 1 0 -1.371432 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884315 5.610105 2.852397 0.000000 6 N 5.938576 5.186279 6.195708 3.086687 1.350502 7 N 7.632993 5.326324 5.677806 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141585 9.011318 10.179051 10 C 7.218840 5.844807 6.183271 4.074117 2.083198 11 C 6.596139 4.018788 5.280794 3.826974 1.345691 12 C 4.088690 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526145 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699279 8.734438 10.829089 6.071575 7.054026 22 C 6.073834 9.959763 11.624501 6.958516 7.964804 23 C 6.764681 10.225741 11.204229 6.763326 8.012106 24 C 6.297185 9.316380 9.898751 5.606886 7.152298 25 C 4.981851 7.997039 8.962367 4.469014 6.128737 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715111 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006535 6.919784 6.823516 4.796580 3.125392 33 H 6.777094 3.412554 5.102272 4.320590 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040931 6.851017 37 H 4.423467 8.746234 11.360587 6.574168 7.303803 38 H 6.770123 10.822100 12.673289 7.979544 8.812580 39 H 7.122448 9.755139 9.735645 5.795073 7.480438 40 H 4.926394 7.377043 7.952534 3.622069 5.632770 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150800 2.316420 6.159256 3.361929 2.072212 45 H 3.497254 3.846016 6.772768 2.721228 2.044539 46 H 4.208532 4.651720 5.471335 2.630653 5.189884 47 H 3.463554 4.388917 6.572897 3.945770 5.962625 48 H 4.611347 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452414 6.445741 0.000000 9 N 9.194398 11.289739 7.632513 0.000000 10 C 1.321800 1.358184 5.749483 9.975609 0.000000 11 C 2.203547 1.322380 5.676527 11.356729 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970500 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172187 10.364936 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038448 8.044363 2.306736 7.760534 7.354147 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261078 10.413473 6.486665 1.163211 9.126807 20 C 5.643303 7.882917 2.462904 5.393125 6.869466 21 C 6.555208 8.806954 3.732658 4.832392 7.736115 22 C 7.280489 9.532284 4.877856 3.510303 8.354862 23 C 7.206988 9.422757 5.089865 2.592215 8.190862 24 C 6.385368 8.562268 4.252121 3.510843 7.372998 25 C 5.552262 7.754814 2.871219 4.833503 6.672301 26 C 4.023635 4.382611 4.427037 11.345406 4.659528 27 C 4.397721 4.502638 5.181924 11.509093 4.787839 28 C 5.483444 5.080327 6.531409 12.822026 5.635268 29 C 6.176055 5.530507 7.208082 13.915279 6.306236 30 C 5.916400 5.428750 6.690540 13.790254 6.208795 31 C 4.909157 4.873854 5.366007 12.571997 5.434680 32 H 2.101058 2.151169 6.370488 9.683291 1.081943 33 H 3.232411 2.149312 6.169843 12.299609 3.147114 34 H 3.262027 5.057128 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932513 3.350790 7.717418 8.207710 37 H 6.921955 9.124840 4.073548 5.635898 8.125332 38 H 8.110264 10.341099 5.835950 3.493201 9.152118 39 H 6.645828 8.713476 4.891963 3.494518 7.515357 40 H 5.142803 7.242329 2.525489 5.647382 6.241187 41 H 4.189126 4.576786 4.923737 10.699356 4.595934 42 H 7.123948 6.257383 8.281096 14.916249 7.131930 43 H 6.713329 6.094528 7.452685 14.704771 6.976025 44 H 3.262762 3.955168 4.085977 10.978902 4.118081 45 H 2.525168 4.187267 2.767046 9.223700 3.752561 46 H 5.647805 6.985264 2.990130 9.638219 6.683542 47 H 6.642760 7.932546 3.470412 10.546403 7.752803 48 H 6.086720 6.954829 4.179225 11.326931 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681032 4.387795 4.270129 3.670766 4.346688 19 C 10.394251 8.972033 8.928027 8.919939 9.263366 20 C 7.400220 5.369015 5.282798 4.933538 5.478284 21 C 8.386822 6.411887 6.528326 6.146300 6.769060 22 C 9.268959 7.492005 7.594914 7.344599 7.885188 23 C 9.275359 7.683396 7.629003 7.543365 7.934262 24 C 8.393080 6.839695 6.597905 6.599037 6.872930 25 C 7.414596 5.641202 5.342693 5.237064 5.562498 26 C 3.319224 2.518462 1.525002 2.538021 2.997936 27 C 3.752184 3.588007 2.534612 3.622775 3.664312 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414076 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747480 5.877015 4.951739 5.671665 37 H 8.625676 6.564924 6.820675 6.312889 7.046778 38 H 10.104052 8.352759 8.556465 8.275312 8.863565 39 H 8.645973 7.296863 6.939039 7.074732 7.214809 40 H 6.869205 5.155157 4.627064 4.613645 4.791237 41 H 4.047182 3.828714 2.726224 3.862670 3.817600 42 H 5.547980 6.138404 5.438438 6.176504 6.056735 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875443 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862808 6.616150 11.491724 7.770021 32 H 6.777430 7.956293 7.073809 8.928127 7.173428 33 H 5.731556 7.623391 7.225590 11.307033 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139725 5.008933 9.885372 6.130795 45 H 2.556606 3.927212 3.540227 8.132844 4.485808 46 H 2.766990 4.796160 4.187602 8.573786 5.083953 47 H 2.690426 4.482104 4.395358 9.435845 5.582044 48 H 3.436362 5.706853 5.403198 10.241521 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036414 9.077371 9.031163 7.922453 6.712295 27 C 8.698161 9.605359 9.359124 8.136823 7.052816 28 C 10.081411 10.988581 10.717539 9.473053 8.413676 29 C 10.846758 11.853607 11.708625 10.518445 9.377634 30 C 10.332327 11.439331 11.457362 10.361735 9.131690 31 C 8.978973 10.109980 10.189821 9.146874 7.884993 32 H 7.949167 8.401123 8.133665 7.370239 6.859705 33 H 9.105740 10.072905 10.137744 9.239365 8.180782 34 H 5.103187 5.998811 5.846318 4.729874 3.535694 35 H 6.804418 8.074364 8.403194 7.546276 6.171289 36 H 2.932190 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388810 6.406129 42 H 11.923824 12.919569 12.745512 11.534625 10.415809 43 H 11.065124 12.224326 12.325103 11.275028 10.012265 44 H 7.095282 8.254018 8.567338 7.791149 6.554780 45 H 5.426150 6.526792 6.825730 6.107329 4.917489 46 H 6.440710 7.428296 7.307530 6.150614 4.920042 47 H 6.779496 7.936282 8.091790 7.127091 5.814736 48 H 7.831961 8.934996 8.935010 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616322 6.436185 7.197880 7.207479 33 H 3.174477 3.708098 4.121978 4.109853 3.623780 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312449 9.600737 10.033384 9.220695 37 H 8.340717 9.143885 10.514508 11.166432 10.527511 38 H 10.055692 10.629348 12.014936 12.850697 12.390312 39 H 8.144610 8.173951 9.455463 10.593032 10.578324 40 H 5.893410 6.117273 7.455130 8.467769 8.313751 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324186 3.653421 4.731945 5.436458 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471666 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040862 4.990960 0.000000 35 H 2.835395 7.123701 4.775457 3.474625 0.000000 36 H 7.860972 8.761011 8.544516 5.215982 5.207847 37 H 9.150431 8.404524 9.278456 5.631530 6.818157 38 H 11.044726 9.156195 10.910981 7.022293 8.942662 39 H 9.441125 7.424201 9.518208 5.019142 8.084074 40 H 7.126794 6.495351 7.597735 2.752128 5.630497 41 H 3.369654 5.280613 4.270424 3.172605 4.523829 42 H 3.390749 7.979079 4.876935 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558526 3.022953 46 H 4.246894 7.426853 6.270557 2.645871 3.063030 47 H 4.426082 8.601691 6.839900 3.874084 2.512167 48 H 3.062229 7.887435 5.749508 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804081 10.085922 7.324331 5.425826 42 H 11.096135 12.249481 13.922042 11.567599 9.485601 43 H 9.734721 11.177352 13.144219 11.543627 9.235728 44 H 6.030626 7.107234 9.061296 8.306277 6.113497 45 H 4.832589 5.528733 7.345071 6.678547 4.606689 46 H 5.807080 6.876325 8.453217 6.377309 4.041498 47 H 5.372214 6.965023 8.864995 7.545764 5.158422 48 H 6.703000 8.111939 9.924033 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494515 6.390570 6.054327 4.766694 4.410515 47 H 4.896104 6.869988 5.981361 4.904993 4.824704 48 H 3.557333 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669505753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2608 2535. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 758. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000004 0.000000718 0.000000346 2 9 0.000000312 0.000001113 0.000000667 3 9 -0.000000454 0.000000334 -0.000000114 4 8 -0.000000134 -0.000000041 -0.000000129 5 7 0.000000746 -0.000000257 0.000000372 6 7 0.000000668 -0.000000494 0.000000173 7 7 0.000001139 -0.000000506 0.000000369 8 7 -0.000000167 0.000000060 -0.000000106 9 7 -0.000000387 -0.000002074 -0.000001128 10 6 0.000000953 -0.000000818 0.000000223 11 6 0.000000839 -0.000000130 0.000000543 12 6 0.000000533 0.000000219 0.000000358 13 6 0.000000010 0.000000318 0.000000196 14 6 -0.000000183 0.000000656 0.000000167 15 6 -0.000000658 0.000000826 -0.000000012 16 6 -0.000000138 0.000000419 0.000000158 17 6 -0.000000062 0.000000276 0.000000108 18 6 -0.000000136 -0.000000014 -0.000000157 19 6 -0.000000519 -0.000001618 -0.000001108 20 6 -0.000000188 -0.000000479 -0.000000348 21 6 -0.000000042 -0.000000665 -0.000000252 22 6 -0.000000021 -0.000001098 -0.000000546 23 6 -0.000000225 -0.000001345 -0.000000701 24 6 -0.000000461 -0.000001140 -0.000000658 25 6 -0.000000366 -0.000000733 -0.000000566 26 6 -0.000000020 0.000000520 0.000000241 27 6 -0.000000202 0.000000326 0.000000020 28 6 -0.000000273 0.000000550 0.000000044 29 6 -0.000000114 0.000000899 0.000000346 30 6 0.000000087 0.000001089 0.000000541 31 6 0.000000099 0.000000926 0.000000432 32 1 0.000001030 -0.000001140 0.000000097 33 1 0.000000913 0.000000206 0.000000603 34 1 -0.000000165 -0.000000142 -0.000000161 35 1 -0.000000036 0.000000943 0.000000396 36 1 0.000000013 0.000000287 0.000000128 37 1 0.000000119 -0.000000472 -0.000000125 38 1 0.000000004 -0.000001179 -0.000000520 39 1 -0.000000629 -0.000001306 -0.000000960 40 1 -0.000000511 -0.000000592 -0.000000576 41 1 -0.000000329 0.000000038 -0.000000166 42 1 -0.000000156 0.000001039 0.000000374 43 1 0.000000206 0.000001387 0.000000733 44 1 0.000000641 0.000000465 0.000000602 45 1 0.000000541 0.000000051 0.000000321 46 1 -0.000000792 0.000000538 -0.000000232 47 1 -0.000000791 0.000001041 -0.000000012 48 1 -0.000000689 0.000000995 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000031 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= 5.00D-11 DEPred=-3.57D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.01079056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.760623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699205 2 9 0 -1.993400 10.817137 2.790044 3 9 0 2.391252 9.345359 -0.041546 4 8 0 1.083783 8.428268 4.480475 5 7 0 1.110922 11.214482 5.090747 6 7 0 2.125433 10.941166 5.939228 7 7 0 2.681440 12.650952 4.565650 8 7 0 -0.489315 7.380107 6.492299 9 7 0 3.766271 4.199839 11.972367 10 6 0 3.039738 11.827363 5.584467 11 6 0 1.459940 12.231505 4.281590 12 6 0 -0.109707 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352520 8.344487 4.379650 15 6 0 -1.369707 7.119357 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681891 11.262227 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110573 6.362927 10.063666 22 6 0 0.820031 5.787084 10.912864 23 6 0 2.016341 5.273746 10.389948 24 6 0 2.265933 5.345737 9.012312 25 6 0 1.325511 5.920987 8.171960 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302953 9.709535 0.659562 29 6 0 0.339074 10.493222 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997230 11.884333 6.085030 33 1 0 0.802087 12.631980 3.522954 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979397 4.143959 36 1 0 -2.733842 7.070008 8.960848 37 1 0 -1.020672 6.776313 10.485660 38 1 0 0.630846 5.739809 11.979832 39 1 0 3.190902 4.948731 8.607881 40 1 0 1.514022 5.969853 7.105402 41 1 0 1.960966 8.672113 2.421672 42 1 0 0.462183 10.806224 -0.986531 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941686 11.087885 4.836112 45 1 0 -0.251796 10.115167 6.146514 46 1 0 -0.489980 6.497028 3.635540 47 1 0 -2.265063 6.519399 3.637534 48 1 0 -1.371445 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446986 3.884318 5.610106 2.852394 0.000000 6 N 5.938582 5.186283 6.195718 3.086689 1.350502 7 N 7.633004 5.326329 5.677800 4.515620 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179037 10 C 7.218847 5.844812 6.183276 4.074113 2.083198 11 C 6.596152 4.018793 5.280785 3.826964 1.345691 12 C 4.088701 3.015403 5.833692 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268573 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242190 7.976690 9.179310 20 C 3.982868 7.642692 9.472002 4.748935 6.060294 21 C 4.699278 8.734449 10.829097 6.071585 7.054046 22 C 6.073834 9.959771 11.624507 6.958524 7.964817 23 C 6.764682 10.225740 11.204225 6.763324 8.012095 24 C 6.297187 9.316370 9.898738 5.606873 7.152264 25 C 4.981853 7.997030 8.962355 4.468999 6.128704 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611390 1.354436 4.068842 3.688089 3.682702 32 H 8.006541 6.919789 6.823525 4.796577 3.125392 33 H 6.777110 3.412559 5.102253 4.320578 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851026 37 H 4.423466 8.746255 11.360603 6.574188 7.303843 38 H 6.770122 10.822113 12.673300 7.979557 8.812605 39 H 7.122450 9.755122 9.735623 5.795050 7.480386 40 H 4.926397 7.377025 7.952511 3.622037 5.632713 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150815 2.316420 6.159255 3.361929 2.072212 45 H 3.497265 3.846016 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471330 2.630653 5.189883 47 H 3.463544 4.388917 6.572895 3.945770 5.962625 48 H 4.611342 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445733 0.000000 9 N 9.194378 11.289713 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975582 0.000000 11 C 2.203547 1.322380 5.676521 11.356710 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298019 4.422616 2.970499 10.011733 4.295823 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743616 6.945637 3.172190 10.364942 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038451 8.044370 2.306736 7.760535 7.354151 18 C 5.252661 7.378512 1.378669 6.862472 6.560187 19 C 8.261061 10.413449 6.486665 1.163211 9.126783 20 C 5.643295 7.882909 2.462904 5.393125 6.869456 21 C 6.555225 8.806974 3.732661 4.832392 7.736133 22 C 7.280500 9.532296 4.877858 3.510302 8.354872 23 C 7.206973 9.422738 5.089866 2.592215 8.190842 24 C 6.385327 8.562220 4.252119 3.510843 7.372948 25 C 5.552221 7.754769 2.871217 4.833503 6.672254 26 C 4.023641 4.382609 4.427036 11.345403 4.659531 27 C 4.397729 4.502632 5.181923 11.509089 4.787842 28 C 5.483454 5.080323 6.531408 12.822022 5.635273 29 C 6.176063 5.530506 7.208081 13.915275 6.306243 30 C 5.916407 5.428752 6.690540 13.790251 6.208801 31 C 4.909162 4.873857 5.366007 12.571994 5.434685 32 H 2.101058 2.151169 6.370479 9.683259 1.081943 33 H 3.232411 2.149312 6.169838 12.299592 3.147114 34 H 3.262024 5.057117 1.907288 8.163255 4.409800 35 H 5.086765 6.131312 3.322083 10.947809 6.144511 36 H 6.908589 8.932524 3.350790 7.717421 8.207716 37 H 6.921995 9.124886 4.073553 5.635897 8.125376 38 H 8.110289 10.341128 5.835953 3.493201 9.152146 39 H 6.645766 8.713403 4.891959 3.494518 7.515282 40 H 5.142736 7.242257 2.525484 5.647382 6.241112 41 H 4.189135 4.576777 4.923734 10.699352 4.595935 42 H 7.123957 6.257383 8.281095 14.916245 7.131937 43 H 6.713335 6.094533 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767045 9.223694 3.752560 46 H 5.647807 6.985255 2.990135 9.638228 6.683539 47 H 6.642760 7.932543 3.470416 10.546411 7.752802 48 H 6.086724 6.954825 4.179228 11.326937 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789570 4.817726 3.915581 4.672538 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394234 8.972027 8.928024 8.919940 9.263372 20 C 7.400215 5.369015 5.282798 4.933538 5.478286 21 C 8.386842 6.411905 6.528336 6.146303 6.769058 22 C 9.268972 7.492018 7.594922 7.344601 7.885188 23 C 9.275346 7.683392 7.629001 7.543365 7.934267 24 C 8.393042 6.839674 6.597893 6.599035 6.872940 25 C 7.414559 5.641180 5.342680 5.237062 5.562508 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622775 3.664310 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715286 5.090103 4.354547 5.125932 5.093427 30 C 4.372145 4.400193 3.851721 4.424444 4.634137 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601432 4.874306 5.925385 34 H 4.414067 2.665861 1.923667 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131685 5.747489 5.877018 4.951739 5.671660 37 H 8.625719 6.564959 6.820695 6.312896 7.046773 38 H 10.104080 8.352781 8.556478 8.275316 8.863563 39 H 8.645913 7.296830 6.939019 7.074728 7.214822 40 H 6.869143 5.155117 4.627038 4.613640 4.791253 41 H 4.047171 3.828714 2.726224 3.862669 3.817599 42 H 5.547977 6.138404 5.438438 6.176504 6.056733 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777427 7.956295 7.073803 8.928097 7.173415 33 H 5.731558 7.623403 7.225593 11.307018 8.092834 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379929 5.139737 5.008938 9.885368 6.130798 45 H 2.556608 3.927222 3.540231 8.132839 4.485809 46 H 2.766990 4.796157 4.187603 8.573794 5.083957 47 H 2.690425 4.482097 4.395357 9.435852 5.582045 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031161 7.922441 6.712283 27 C 8.698170 9.605366 9.359122 8.136810 7.052803 28 C 10.081419 10.988587 10.717536 9.473041 8.413663 29 C 10.846767 11.853614 11.708623 10.518433 9.377622 30 C 10.332337 11.439339 11.457360 10.361724 9.131679 31 C 8.978984 10.109988 10.189820 9.146863 7.884982 32 H 7.949183 8.401132 8.133640 7.370183 6.859653 33 H 9.105761 10.072919 10.137733 9.239331 8.180749 34 H 5.103196 5.998818 5.846317 4.729862 3.535679 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932185 4.252796 5.275711 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388797 6.406115 42 H 11.923833 12.919576 12.745510 11.534613 10.415798 43 H 11.065134 12.224334 12.325102 11.275017 10.012255 44 H 7.095301 8.254033 8.567335 7.791131 6.554762 45 H 5.426171 6.526807 6.825727 6.107309 4.917467 46 H 6.440709 7.428297 7.307537 6.150627 4.920055 47 H 6.779489 7.936278 8.091796 7.127106 5.814752 48 H 7.831960 8.934997 8.935015 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616328 6.436193 7.197889 7.207487 33 H 3.174466 3.708081 4.121962 4.109841 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340736 9.143903 10.514525 11.166450 10.527530 38 H 10.055705 10.629360 12.014948 12.850710 12.390325 39 H 8.144590 8.173929 9.455442 10.593012 10.578305 40 H 5.893386 6.117248 7.455107 8.467748 8.313731 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637023 5.956951 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990950 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860976 8.761014 8.544531 5.215983 5.207847 37 H 9.150450 8.404567 9.278500 5.631547 6.818164 38 H 11.044739 9.156222 10.911010 7.022304 8.942666 39 H 9.441106 7.424117 9.518153 5.019122 8.084068 40 H 7.126773 6.495271 7.597679 2.752097 5.630491 41 H 3.369654 5.280617 4.270406 3.172604 4.523829 42 H 3.390749 7.979089 4.876923 6.933497 6.066673 43 H 2.136507 7.995584 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022951 46 H 4.246891 7.426851 6.270546 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512168 48 H 3.062227 7.887437 5.749500 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312199 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302935 4.960188 4.306941 0.000000 40 H 4.764176 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804097 10.085933 7.324308 5.425799 42 H 11.096136 12.249499 13.922054 11.567579 9.485580 43 H 9.734725 11.177371 13.144233 11.543609 9.235709 44 H 6.030639 7.107270 9.061319 8.306247 6.113463 45 H 4.832600 5.528771 7.345095 6.678515 4.606649 46 H 5.807075 6.876320 8.453215 6.377326 4.041520 47 H 5.372205 6.965008 8.864986 7.545786 5.158448 48 H 6.702995 8.111936 9.924032 8.087224 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390566 6.054324 4.766695 4.410516 47 H 4.896102 6.869987 5.981361 4.904995 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671863670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2083 977. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000030 0.000000737 0.000000276 2 9 0.000000310 0.000001099 0.000000685 3 9 -0.000000457 0.000000348 -0.000000123 4 8 -0.000000158 -0.000000057 -0.000000096 5 7 0.000000658 -0.000000088 0.000000354 6 7 0.000000836 -0.000000660 0.000000135 7 7 0.000000998 -0.000000504 0.000000452 8 7 -0.000000284 0.000000095 -0.000000114 9 7 -0.000000441 -0.000002037 -0.000001175 10 6 0.000000944 -0.000000760 0.000000234 11 6 0.000000993 -0.000000132 0.000000435 12 6 0.000000434 0.000000139 0.000000417 13 6 0.000000044 0.000000349 0.000000110 14 6 -0.000000194 0.000000696 0.000000207 15 6 -0.000000615 0.000000788 -0.000000033 16 6 -0.000000011 0.000000445 0.000000100 17 6 -0.000000031 0.000000267 0.000000136 18 6 -0.000000137 -0.000000064 -0.000000093 19 6 -0.000000250 -0.000001805 -0.000000866 20 6 -0.000000187 -0.000000496 -0.000000249 21 6 -0.000000053 -0.000000620 -0.000000339 22 6 -0.000000129 -0.000001022 -0.000000514 23 6 -0.000000361 -0.000001266 -0.000000770 24 6 -0.000000457 -0.000001140 -0.000000853 25 6 -0.000000398 -0.000000749 -0.000000568 26 6 -0.000000044 0.000000548 0.000000217 27 6 -0.000000236 0.000000363 0.000000016 28 6 -0.000000230 0.000000491 0.000000129 29 6 -0.000000138 0.000000922 0.000000310 30 6 0.000000082 0.000001105 0.000000493 31 6 0.000000173 0.000000875 0.000000533 32 1 0.000001015 -0.000001131 0.000000104 33 1 0.000000907 0.000000179 0.000000626 34 1 -0.000000171 -0.000000138 -0.000000150 35 1 -0.000000042 0.000000929 0.000000386 36 1 0.000000052 0.000000277 0.000000150 37 1 0.000000139 -0.000000440 -0.000000131 38 1 0.000000034 -0.000001170 -0.000000486 39 1 -0.000000611 -0.000001352 -0.000000950 40 1 -0.000000534 -0.000000611 -0.000000578 41 1 -0.000000334 0.000000057 -0.000000196 42 1 -0.000000155 0.000001042 0.000000359 43 1 0.000000192 0.000001393 0.000000729 44 1 0.000000650 0.000000471 0.000000551 45 1 0.000000535 0.000000049 0.000000354 46 1 -0.000000818 0.000000540 -0.000000245 47 1 -0.000000802 0.000001041 -0.000000008 48 1 -0.000000691 0.000000996 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000027 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= -2.18D-11 DEPred=-7.76D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.44366330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 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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=-5.328891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110916 11.214485 5.090747 6 7 0 2.125432 10.941170 5.939223 7 7 0 2.681424 12.650970 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972366 10 6 0 3.039729 11.827376 5.584465 11 6 0 1.459925 12.231516 4.281596 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379648 15 6 0 -1.369698 7.119353 3.455901 16 6 0 -1.475288 7.895658 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016338 5.273738 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884348 6.085026 33 1 0 0.802067 12.631992 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070016 8.960850 37 1 0 -1.020647 6.776363 10.485665 38 1 0 0.630868 5.739852 11.979838 39 1 0 3.190876 4.948674 8.607874 40 1 0 1.513999 5.969803 7.105395 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265054 6.519393 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446978 3.884316 5.610105 2.852396 0.000000 6 N 5.938578 5.186280 6.195710 3.086687 1.350502 7 N 7.632996 5.326325 5.677806 4.515628 2.192191 8 N 2.556053 5.270877 7.406148 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179048 10 C 7.218842 5.844808 6.183272 4.074117 2.083198 11 C 6.596142 4.018790 5.280793 3.826973 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624502 6.958517 7.964806 23 C 6.764682 10.225741 11.204228 6.763326 8.012103 24 C 6.297185 9.316378 9.898749 5.606884 7.152291 25 C 4.981852 7.997037 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018254 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682700 32 H 8.006537 6.919786 6.823519 4.796579 3.125392 33 H 6.777098 3.412555 5.102269 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746238 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735641 5.795069 7.480428 40 H 4.926394 7.377039 7.952530 3.622063 5.632759 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189884 47 H 3.463552 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194393 11.289734 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975603 0.000000 11 C 2.203547 1.322380 5.676525 11.356725 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038449 8.044364 2.306736 7.760534 7.354148 18 C 5.252663 7.378514 1.378669 6.862472 6.560190 19 C 8.261075 10.413468 6.486665 1.163211 9.126802 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555211 8.806957 3.732658 4.832392 7.736117 22 C 7.280491 9.532285 4.877856 3.510303 8.354863 23 C 7.206985 9.422753 5.089866 2.592215 8.190858 24 C 6.385360 8.562259 4.252120 3.510843 7.372988 25 C 5.552254 7.754805 2.871219 4.833503 6.672292 26 C 4.023636 4.382612 4.427037 11.345405 4.659529 27 C 4.397722 4.502637 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822026 5.635269 29 C 6.176057 5.530508 7.208082 13.915278 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909158 4.873855 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370486 9.683284 1.081943 33 H 3.232411 2.149312 6.169842 12.299605 3.147114 34 H 3.262026 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932516 3.350790 7.717418 8.207711 37 H 6.921962 9.124848 4.073549 5.635898 8.125340 38 H 8.110268 10.341104 5.835951 3.493201 9.152123 39 H 6.645816 8.713462 4.891962 3.494518 7.515343 40 H 5.142790 7.242316 2.525489 5.647382 6.241172 41 H 4.189128 4.576785 4.923736 10.699356 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094530 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985263 2.990131 9.638221 6.683542 47 H 6.642760 7.932546 3.470413 10.546405 7.752803 48 H 6.086720 6.954829 4.179226 11.326932 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214526 4.789563 4.817724 3.915582 4.672541 18 C 6.681032 4.387796 4.270129 3.670766 4.346688 19 C 10.394247 8.972032 8.928026 8.919939 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594915 7.344599 7.885188 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597903 6.599037 6.872932 25 C 7.414589 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752183 3.588007 2.534612 3.622775 3.664311 28 C 4.416347 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637670 7.643384 33 H 1.081055 2.858711 3.601438 4.874308 5.925391 34 H 4.414074 2.665861 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747482 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645962 7.296857 6.939035 7.074731 7.214812 40 H 6.869193 5.155150 4.627059 4.613644 4.791240 41 H 4.047180 3.828714 2.726224 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091295 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777429 7.956294 7.073808 8.928120 7.173425 33 H 5.731556 7.623393 7.225590 11.307030 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924256 10.616625 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885371 6.130796 45 H 2.556607 3.927214 3.540228 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573788 5.083954 47 H 2.690426 4.482103 4.395358 9.435847 5.582044 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077372 9.031163 7.922451 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052814 28 C 10.081413 10.988582 10.717538 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332329 11.439333 11.457362 10.361733 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949169 8.401124 8.133659 7.370228 6.859695 33 H 9.105744 10.072907 10.137742 9.239359 8.180776 34 H 5.103188 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040209 8.662878 7.388808 6.406127 42 H 11.923826 12.919570 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567337 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935011 7.822211 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197883 7.207481 33 H 3.174475 3.708095 4.121976 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143888 10.514511 11.166435 10.527514 38 H 10.055695 10.629350 12.014938 12.850700 12.390314 39 H 8.144606 8.173947 9.455459 10.593029 10.578320 40 H 5.893405 6.117269 7.455127 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040860 4.990958 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761012 8.544519 5.215982 5.207847 37 H 9.150434 8.404531 9.278463 5.631533 6.818158 38 H 11.044728 9.156199 10.910986 7.022295 8.942663 39 H 9.441122 7.424185 9.518197 5.019139 8.084073 40 H 7.126790 6.495336 7.597724 2.752123 5.630496 41 H 3.369654 5.280614 4.270421 3.172605 4.523829 42 H 3.390749 7.979082 4.876934 6.933497 6.066671 43 H 2.136507 7.995578 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022953 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302929 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804084 10.085924 7.324328 5.425821 42 H 11.096135 12.249484 13.922044 11.567595 9.485597 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030629 7.107241 9.061300 8.306271 6.113491 45 H 4.832592 5.528739 7.345075 6.678542 4.606681 46 H 5.807079 6.876325 8.453217 6.377313 4.041503 47 H 5.372212 6.965021 8.864994 7.545769 5.158427 48 H 6.702999 8.111938 9.924033 8.087215 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904994 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669683772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000012 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3110 758. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000060 0.000000731 0.000000355 2 9 0.000000313 0.000001113 0.000000668 3 9 -0.000000449 0.000000332 -0.000000114 4 8 -0.000000141 -0.000000040 -0.000000122 5 7 0.000000858 -0.000000268 0.000000426 6 7 0.000000566 -0.000000464 0.000000100 7 7 0.000001201 -0.000000449 0.000000341 8 7 -0.000000189 0.000000041 -0.000000032 9 7 -0.000000431 -0.000002048 -0.000001168 10 6 0.000000950 -0.000000873 0.000000269 11 6 0.000000697 -0.000000199 0.000000548 12 6 0.000000585 0.000000278 0.000000359 13 6 0.000000008 0.000000312 0.000000202 14 6 -0.000000180 0.000000651 0.000000135 15 6 -0.000000664 0.000000831 -0.000000016 16 6 -0.000000084 0.000000398 0.000000195 17 6 -0.000000017 0.000000268 0.000000105 18 6 -0.000000096 -0.000000002 -0.000000226 19 6 -0.000000302 -0.000001748 -0.000000912 20 6 -0.000000199 -0.000000475 -0.000000361 21 6 -0.000000047 -0.000000652 -0.000000313 22 6 -0.000000145 -0.000001042 -0.000000499 23 6 -0.000000304 -0.000001299 -0.000000779 24 6 -0.000000452 -0.000001124 -0.000000799 25 6 -0.000000427 -0.000000705 -0.000000566 26 6 -0.000000023 0.000000518 0.000000242 27 6 -0.000000202 0.000000324 0.000000026 28 6 -0.000000282 0.000000559 0.000000035 29 6 -0.000000112 0.000000898 0.000000350 30 6 0.000000088 0.000001088 0.000000548 31 6 0.000000101 0.000000923 0.000000419 32 1 0.000001055 -0.000001133 0.000000106 33 1 0.000000925 0.000000217 0.000000604 34 1 -0.000000169 -0.000000139 -0.000000170 35 1 -0.000000041 0.000000949 0.000000394 36 1 0.000000004 0.000000287 0.000000127 37 1 0.000000129 -0.000000480 -0.000000116 38 1 0.000000019 -0.000001189 -0.000000493 39 1 -0.000000603 -0.000001323 -0.000000950 40 1 -0.000000503 -0.000000601 -0.000000554 41 1 -0.000000331 0.000000038 -0.000000164 42 1 -0.000000156 0.000001039 0.000000374 43 1 0.000000206 0.000001387 0.000000733 44 1 0.000000640 0.000000453 0.000000610 45 1 0.000000535 0.000000050 0.000000307 46 1 -0.000000787 0.000000538 -0.000000229 47 1 -0.000000791 0.000001038 -0.000000012 48 1 -0.000000689 0.000000994 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000032 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= 2.86D-11 DEPred=-5.33D-12 R=-5.38D+00 Trust test=-5.38D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.92788147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 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0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 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0.00000 0.00000 0.00000 -3.14157 D30 0.92938 -0.00000 0.00000 -0.00000 -0.00000 0.92937 D31 3.04390 -0.00000 0.00000 -0.00000 -0.00000 3.04389 D32 -1.12513 -0.00000 0.00000 -0.00000 -0.00000 -1.12514 D33 3.05776 -0.00000 0.00000 -0.00000 -0.00000 3.05776 D34 -1.11090 -0.00000 0.00000 -0.00000 -0.00000 -1.11091 D35 1.00325 0.00000 0.00000 -0.00000 -0.00000 1.00325 D36 -1.13861 -0.00000 0.00000 -0.00000 -0.00000 -1.13861 D37 0.97591 0.00000 0.00000 -0.00000 -0.00000 0.97591 D38 3.09006 0.00000 0.00000 -0.00000 -0.00000 3.09006 D39 -1.05801 0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 -0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 0.00000 0.00000 -0.00000 -0.00000 3.11581 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 0.00000 0.00000 -0.00000 -0.00000 1.02639 D45 1.00835 -0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D47 -1.08106 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13966 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 0.00000 0.00000 -0.00000 -0.00000 -3.11696 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01524 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 -0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000020 0.000004 NO Predicted change in Energy=-7.063626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993400 10.817138 2.790044 3 9 0 2.391250 9.345358 -0.041547 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110923 11.214480 5.090747 6 7 0 2.125433 10.941163 5.939230 7 7 0 2.681444 12.650949 4.565651 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766272 4.199843 11.972368 10 6 0 3.039739 11.827359 5.584469 11 6 0 1.459943 12.231503 4.281591 12 6 0 -0.109707 10.439035 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369708 7.119358 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277654 8.054276 18 6 0 -0.864022 7.030414 7.772158 19 6 0 2.981168 4.681893 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110575 6.362923 10.063665 22 6 0 0.820029 5.787081 10.912864 23 6 0 2.016341 5.273748 10.389949 24 6 0 2.265936 5.345743 9.012313 25 6 0 1.325514 5.920992 8.171960 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709535 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436123 2.099960 32 1 0 3.997231 11.884328 6.085033 33 1 0 0.802091 12.631978 3.522953 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210885 8.979398 4.143959 36 1 0 -2.733843 7.070005 8.960847 37 1 0 -1.020676 6.776306 10.485659 38 1 0 0.630843 5.739803 11.979831 39 1 0 3.190906 4.948741 8.607882 40 1 0 1.514026 5.969861 7.105403 41 1 0 1.960965 8.672112 2.421671 42 1 0 0.462181 10.806224 -0.986532 43 1 0 -1.566011 11.471827 0.357068 44 1 0 -0.941685 11.087886 4.836111 45 1 0 -0.251797 10.115168 6.146514 46 1 0 -0.489982 6.497029 3.635539 47 1 0 -2.265065 6.519401 3.637534 48 1 0 -1.371447 7.427342 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446988 3.884319 5.610107 2.852393 0.000000 6 N 5.938582 5.186284 6.195720 3.086688 1.350502 7 N 7.633006 5.326331 5.677800 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141581 9.011315 10.179034 10 C 7.218848 5.844813 6.183278 4.074112 2.083198 11 C 6.596154 4.018795 5.280785 3.826963 1.345691 12 C 4.088703 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715541 3.808666 5.597502 2.963547 5.059276 16 C 1.737234 4.233784 7.162047 2.932704 4.268572 17 C 1.714640 6.346360 9.526145 4.977155 5.927503 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242191 7.976690 9.179308 20 C 3.982868 7.642692 9.472002 4.748935 6.060293 21 C 4.699278 8.734450 10.829098 6.071586 7.054047 22 C 6.073834 9.959772 11.624508 6.958525 7.964818 23 C 6.764682 10.225740 11.204226 6.763324 8.012093 24 C 6.297187 9.316369 9.898737 5.606872 7.152259 25 C 4.981853 7.997028 8.962353 4.468998 6.128699 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715116 31 C 5.611391 1.354436 4.068842 3.688089 3.682703 32 H 8.006541 6.919791 6.823528 4.796576 3.125392 33 H 6.777113 3.412561 5.102251 4.320576 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851027 37 H 4.423465 8.746257 11.360605 6.574190 7.303847 38 H 6.770122 10.822115 12.673302 7.979559 8.812607 39 H 7.122451 9.755120 9.735621 5.795048 7.480379 40 H 4.926398 7.377022 7.952509 3.622034 5.632705 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444256 44 H 4.150818 2.316420 6.159254 3.361929 2.072212 45 H 3.497266 3.846015 6.772769 2.721230 2.044538 46 H 4.208525 4.651717 5.471329 2.630654 5.189882 47 H 3.463542 4.388917 6.572895 3.945770 5.962625 48 H 4.611340 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445731 0.000000 9 N 9.194374 11.289708 7.632513 0.000000 10 C 1.321800 1.358184 5.749472 9.975576 0.000000 11 C 2.203547 1.322380 5.676519 11.356706 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970498 10.011733 4.295823 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743616 6.945637 3.172191 10.364944 6.792591 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038451 8.044371 2.306735 7.760535 7.354150 18 C 5.252659 7.378511 1.378669 6.862473 6.560185 19 C 8.261057 10.413444 6.486665 1.163211 9.126777 20 C 5.643292 7.882907 2.462904 5.393126 6.869453 21 C 6.555226 8.806974 3.732661 4.832392 7.736132 22 C 7.280500 9.532295 4.877858 3.510303 8.354871 23 C 7.206969 9.422733 5.089866 2.592215 8.190837 24 C 6.385320 8.562212 4.252119 3.510844 7.372939 25 C 5.552214 7.754762 2.871216 4.833503 6.672245 26 C 4.023642 4.382610 4.427036 11.345403 4.659532 27 C 4.397731 4.502632 5.181923 11.509090 4.787843 28 C 5.483456 5.080324 6.531408 12.822022 5.635275 29 C 6.176065 5.530508 7.208081 13.915275 6.306245 30 C 5.916409 5.428755 6.690540 13.790251 6.208803 31 C 4.909164 4.873858 5.366007 12.571994 5.434686 32 H 2.101058 2.151169 6.370475 9.683252 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262023 5.057115 1.907288 8.163256 4.409798 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908589 8.932525 3.350790 7.717421 8.207716 37 H 6.921998 9.124890 4.073554 5.635897 8.125379 38 H 8.110291 10.341130 5.835954 3.493201 9.152147 39 H 6.645756 8.713392 4.891959 3.494518 7.515270 40 H 5.142726 7.242247 2.525484 5.647382 6.241100 41 H 4.189136 4.576776 4.923734 10.699352 4.595936 42 H 7.123959 6.257385 8.281095 14.916245 7.131940 43 H 6.713337 6.094536 7.452685 14.704768 6.976035 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767044 9.223694 3.752560 46 H 5.647807 6.985255 2.990136 9.638230 6.683538 47 H 6.642760 7.932542 3.470416 10.546413 7.752801 48 H 6.086724 6.954825 4.179229 11.326939 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214535 4.789572 4.817726 3.915581 4.672537 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394231 8.972026 8.928024 8.919940 9.263374 20 C 7.400214 5.369015 5.282798 4.933538 5.478287 21 C 8.386843 6.411907 6.528337 6.146304 6.769058 22 C 9.268972 7.492020 7.594923 7.344602 7.885188 23 C 9.275342 7.683392 7.629001 7.543366 7.934269 24 C 8.393035 6.839672 6.597892 6.599035 6.872942 25 C 7.414553 5.641177 5.342678 5.237062 5.562510 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770111 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601431 4.874306 5.925385 34 H 4.414065 2.665860 1.923667 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131687 5.747491 5.877019 4.951739 5.671659 37 H 8.625724 6.564963 6.820698 6.312896 7.046772 38 H 10.104082 8.352784 8.556480 8.275316 8.863563 39 H 8.645904 7.296826 6.939017 7.074728 7.214824 40 H 6.869134 5.155112 4.627035 4.613640 4.791255 41 H 4.047170 3.828714 2.726224 3.862668 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701135 5.099706 5.346521 44 H 2.717198 1.091096 2.189653 2.811295 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718375 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097447 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777425 7.956294 7.073800 8.928090 7.173411 33 H 5.731558 7.623405 7.225593 11.307015 8.092833 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940737 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379930 5.139739 5.008940 9.885368 6.130799 45 H 2.556608 3.927223 3.540232 8.132839 4.485809 46 H 2.766990 4.796156 4.187603 8.573796 5.083958 47 H 2.690425 4.482096 4.395357 9.435854 5.582046 48 H 3.436361 5.706849 5.403199 10.241528 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077380 9.031161 7.922439 6.712282 27 C 8.698171 9.605367 9.359122 8.136809 7.052801 28 C 10.081420 10.988588 10.717536 9.473040 8.413662 29 C 10.846768 11.853615 11.708623 10.518432 9.377621 30 C 10.332338 11.439340 11.457360 10.361723 9.131678 31 C 8.978985 10.109989 10.189820 9.146862 7.884981 32 H 7.949182 8.401130 8.133634 7.370172 6.859644 33 H 9.105763 10.072920 10.137731 9.239325 8.180744 34 H 5.103197 5.998819 5.846317 4.729861 3.535678 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932184 4.252795 5.275711 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247648 9.040215 8.662875 7.388795 6.406113 42 H 11.923834 12.919577 12.745510 11.534612 10.415796 43 H 11.065136 12.224335 12.325102 11.275016 10.012254 44 H 7.095304 8.254035 8.567335 7.791129 6.554760 45 H 5.426173 6.526809 6.825726 6.107307 4.917464 46 H 6.440709 7.428298 7.307539 6.150629 4.920057 47 H 6.779488 7.936278 8.091798 7.127109 5.814754 48 H 7.831960 8.934998 8.935017 7.822220 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436196 7.197892 7.207489 33 H 3.174466 3.708080 4.121960 4.109841 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340738 9.143905 10.514527 11.166452 10.527532 38 H 10.055707 10.629362 12.014950 12.850711 12.390327 39 H 8.144588 8.173927 9.455440 10.593010 10.578303 40 H 5.893383 6.117245 7.455105 8.467745 8.313729 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731940 5.436453 5.219780 47 H 4.007327 4.726412 5.637023 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040853 4.990948 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860977 8.761014 8.544534 5.215983 5.207847 37 H 9.150453 8.404570 9.278505 5.631549 6.818165 38 H 11.044741 9.156222 10.911012 7.022306 8.942666 39 H 9.441104 7.424103 9.518145 5.019120 8.084068 40 H 7.126771 6.495259 7.597671 2.752093 5.630491 41 H 3.369654 5.280618 4.270404 3.172604 4.523829 42 H 3.390749 7.979093 4.876923 6.933497 6.066673 43 H 2.136507 7.995587 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673829 3.644904 2.556496 45 H 4.109435 4.603037 3.785246 2.558526 3.022950 46 H 4.246891 7.426850 6.270545 2.645875 3.063030 47 H 4.426081 8.601689 6.839896 3.874087 2.512168 48 H 3.062227 7.887437 5.749499 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312197 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306942 0.000000 40 H 4.764177 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804099 10.085935 7.324306 5.425796 42 H 11.096136 12.249501 13.922056 11.567577 9.485578 43 H 9.734726 11.177374 13.144234 11.543607 9.235707 44 H 6.030642 7.107275 9.061323 8.306243 6.113459 45 H 4.832601 5.528775 7.345098 6.678511 4.606644 46 H 5.807075 6.876320 8.453215 6.377330 4.041523 47 H 5.372204 6.965007 8.864985 7.545790 5.158453 48 H 6.702994 8.111936 9.924033 8.087227 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671953714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1019. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000009 0.000000730 0.000000269 2 9 0.000000313 0.000001098 0.000000683 3 9 -0.000000456 0.000000348 -0.000000124 4 8 -0.000000159 -0.000000058 -0.000000096 5 7 0.000000634 -0.000000055 0.000000313 6 7 0.000000880 -0.000000696 0.000000203 7 7 0.000000931 -0.000000540 0.000000447 8 7 -0.000000273 0.000000093 -0.000000123 9 7 -0.000000419 -0.000002051 -0.000001155 10 6 0.000000950 -0.000000727 0.000000205 11 6 0.000001057 -0.000000075 0.000000417 12 6 0.000000405 0.000000109 0.000000410 13 6 0.000000045 0.000000333 0.000000103 14 6 -0.000000193 0.000000690 0.000000214 15 6 -0.000000617 0.000000792 -0.000000031 16 6 -0.000000067 0.000000478 0.000000044 17 6 -0.000000032 0.000000270 0.000000134 18 6 -0.000000143 -0.000000082 -0.000000028 19 6 -0.000000328 -0.000001756 -0.000000937 20 6 -0.000000186 -0.000000495 -0.000000252 21 6 -0.000000027 -0.000000632 -0.000000338 22 6 -0.000000092 -0.000001039 -0.000000525 23 6 -0.000000362 -0.000001266 -0.000000773 24 6 -0.000000455 -0.000001149 -0.000000803 25 6 -0.000000397 -0.000000754 -0.000000539 26 6 -0.000000030 0.000000548 0.000000210 27 6 -0.000000240 0.000000365 0.000000017 28 6 -0.000000228 0.000000487 0.000000136 29 6 -0.000000129 0.000000920 0.000000304 30 6 0.000000073 0.000001109 0.000000497 31 6 0.000000164 0.000000877 0.000000541 32 1 0.000001005 -0.000001137 0.000000103 33 1 0.000000920 0.000000165 0.000000649 34 1 -0.000000166 -0.000000137 -0.000000151 35 1 -0.000000037 0.000000928 0.000000391 36 1 0.000000050 0.000000276 0.000000150 37 1 0.000000137 -0.000000437 -0.000000127 38 1 0.000000038 -0.000001167 -0.000000499 39 1 -0.000000622 -0.000001351 -0.000000946 40 1 -0.000000529 -0.000000615 -0.000000591 41 1 -0.000000337 0.000000060 -0.000000197 42 1 -0.000000155 0.000001044 0.000000357 43 1 0.000000190 0.000001394 0.000000728 44 1 0.000000651 0.000000475 0.000000553 45 1 0.000000533 0.000000048 0.000000370 46 1 -0.000000816 0.000000539 -0.000000245 47 1 -0.000000798 0.000001043 -0.000000009 48 1 -0.000000690 0.000000995 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000608 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 0.000000030 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= -5.91D-11 DEPred=-7.06D-12 R= 8.37D+00 Trust test= 8.37D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.85785322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-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 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55477 0.00000 0.00000 0.00001 0.00001 -1.55477 D15 2.58224 0.00000 0.00000 0.00001 0.00001 2.58225 D16 0.54376 0.00000 0.00000 0.00001 0.00001 0.54377 D17 1.55440 0.00000 0.00000 0.00001 0.00001 1.55441 D18 -0.59177 0.00000 0.00000 0.00001 0.00001 -0.59176 D19 -2.63025 0.00000 0.00000 0.00001 0.00001 -2.63024 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.963904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214485 5.090747 6 7 0 2.125432 10.941169 5.939223 7 7 0 2.681424 12.650970 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972366 10 6 0 3.039730 11.827375 5.584465 11 6 0 1.459925 12.231516 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016338 5.273739 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884348 6.085026 33 1 0 0.802067 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070014 8.960850 37 1 0 -1.020647 6.776362 10.485665 38 1 0 0.630867 5.739852 11.979838 39 1 0 3.190876 4.948675 8.607874 40 1 0 1.514000 5.969804 7.105395 41 1 0 1.960971 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852396 0.000000 6 N 5.938579 5.186280 6.195709 3.086687 1.350502 7 N 7.632996 5.326325 5.677806 4.515628 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179048 10 C 7.218843 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018790 5.280793 3.826973 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188873 11.582983 12.242195 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763326 8.012103 24 C 6.297185 9.316378 9.898750 5.606884 7.152291 25 C 4.981851 7.997037 8.962366 4.469012 6.128730 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682700 32 H 8.006538 6.919785 6.823518 4.796579 3.125392 33 H 6.777098 3.412555 5.102270 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746238 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735642 5.795069 7.480428 40 H 4.926394 7.377039 7.952531 3.622063 5.632758 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194393 11.289734 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975603 0.000000 11 C 2.203547 1.322380 5.676525 11.356725 2.087242 12 C 2.434906 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038450 8.044365 2.306736 7.760534 7.354148 18 C 5.252663 7.378514 1.378669 6.862472 6.560190 19 C 8.261075 10.413468 6.486665 1.163211 9.126802 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555211 8.806957 3.732658 4.832392 7.736118 22 C 7.280491 9.532286 4.877856 3.510303 8.354863 23 C 7.206985 9.422753 5.089866 2.592215 8.190858 24 C 6.385360 8.562258 4.252120 3.510843 7.372988 25 C 5.552253 7.754805 2.871219 4.833503 6.672291 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370486 9.683285 1.081943 33 H 3.232411 2.149312 6.169841 12.299605 3.147114 34 H 3.262026 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207712 37 H 6.921963 9.124848 4.073549 5.635898 8.125340 38 H 8.110269 10.341105 5.835951 3.493201 9.152123 39 H 6.645815 8.713462 4.891962 3.494518 7.515342 40 H 5.142789 7.242316 2.525489 5.647383 6.241172 41 H 4.189127 4.576785 4.923737 10.699356 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094530 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985263 2.990132 9.638222 6.683542 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394247 8.972032 8.928026 8.919940 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597903 6.599037 6.872933 25 C 7.414589 5.641197 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925391 34 H 4.414074 2.665861 1.923668 2.470437 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625683 6.564931 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275313 8.863565 39 H 8.645961 7.296857 6.939036 7.074732 7.214812 40 H 6.869193 5.155149 4.627059 4.613644 4.791241 41 H 4.047181 3.828714 2.726224 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091295 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616151 11.491724 7.770021 32 H 6.777429 7.956294 7.073808 8.928120 7.173425 33 H 5.731556 7.623394 7.225591 11.307030 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139729 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052814 28 C 10.081413 10.988582 10.717539 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332329 11.439333 11.457362 10.361733 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949169 8.401124 8.133659 7.370227 6.859695 33 H 9.105744 10.072907 10.137742 9.239358 8.180776 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406127 42 H 11.923826 12.919571 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567337 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107325 4.917485 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197883 7.207481 33 H 3.174476 3.708096 4.121976 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514511 11.166435 10.527515 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144606 8.173947 9.455460 10.593029 10.578320 40 H 5.893405 6.117269 7.455127 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040860 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761013 8.544520 5.215982 5.207847 37 H 9.150434 8.404532 9.278464 5.631534 6.818158 38 H 11.044728 9.156200 10.910986 7.022295 8.942663 39 H 9.441122 7.424184 9.518197 5.019139 8.084073 40 H 7.126790 6.495335 7.597724 2.752122 5.630496 41 H 3.369654 5.280614 4.270422 3.172605 4.523829 42 H 3.390749 7.979082 4.876934 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246893 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324328 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485597 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030630 7.107241 9.061301 8.306271 6.113491 45 H 4.832592 5.528740 7.345075 6.678541 4.606681 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545770 5.158428 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669469656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000012 0.000000716 0.000000354 2 9 0.000000319 0.000001111 0.000000665 3 9 -0.000000450 0.000000332 -0.000000114 4 8 -0.000000134 -0.000000041 -0.000000128 5 7 0.000000768 -0.000000230 0.000000339 6 7 0.000000671 -0.000000506 0.000000229 7 7 0.000001104 -0.000000533 0.000000354 8 7 -0.000000121 0.000000043 -0.000000092 9 7 -0.000000369 -0.000002089 -0.000001110 10 6 0.000000953 -0.000000816 0.000000208 11 6 0.000000818 -0.000000099 0.000000527 12 6 0.000000540 0.000000222 0.000000342 13 6 0.000000009 0.000000304 0.000000207 14 6 -0.000000172 0.000000638 0.000000163 15 6 -0.000000669 0.000000836 -0.000000014 16 6 -0.000000209 0.000000438 0.000000164 17 6 -0.000000046 0.000000288 0.000000070 18 6 -0.000000142 -0.000000025 -0.000000124 19 6 -0.000000591 -0.000001567 -0.000001175 20 6 -0.000000190 -0.000000465 -0.000000390 21 6 -0.000000029 -0.000000674 -0.000000232 22 6 0.000000015 -0.000001113 -0.000000553 23 6 -0.000000205 -0.000001359 -0.000000690 24 6 -0.000000466 -0.000001143 -0.000000609 25 6 -0.000000354 -0.000000738 -0.000000559 26 6 -0.000000009 0.000000518 0.000000231 27 6 -0.000000201 0.000000323 0.000000025 28 6 -0.000000285 0.000000560 0.000000038 29 6 -0.000000103 0.000000893 0.000000345 30 6 0.000000083 0.000001089 0.000000553 31 6 0.000000086 0.000000931 0.000000425 32 1 0.000001040 -0.000001146 0.000000110 33 1 0.000000926 0.000000201 0.000000622 34 1 -0.000000170 -0.000000137 -0.000000167 35 1 -0.000000032 0.000000947 0.000000396 36 1 0.000000001 0.000000285 0.000000132 37 1 0.000000109 -0.000000476 -0.000000122 38 1 -0.000000001 -0.000001179 -0.000000534 39 1 -0.000000639 -0.000001298 -0.000000962 40 1 -0.000000507 -0.000000593 -0.000000577 41 1 -0.000000335 0.000000040 -0.000000163 42 1 -0.000000157 0.000001041 0.000000373 43 1 0.000000206 0.000001388 0.000000731 44 1 0.000000643 0.000000464 0.000000615 45 1 0.000000542 0.000000053 0.000000320 46 1 -0.000000786 0.000000538 -0.000000230 47 1 -0.000000787 0.000001039 -0.000000015 48 1 -0.000000688 0.000000992 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000037 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= 5.18D-11 DEPred=-6.96D-12 R=-7.44D+00 Trust test=-7.44D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.71593513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 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-0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -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=-1.023448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993399 10.817140 2.790045 3 9 0 2.391249 9.345355 -0.041548 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110925 11.214481 5.090746 6 7 0 2.125435 10.941164 5.939228 7 7 0 2.681446 12.650948 4.565647 8 7 0 -0.489315 7.380109 6.492301 9 7 0 3.766272 4.199843 11.972368 10 6 0 3.039741 11.827359 5.584466 11 6 0 1.459945 12.231502 4.281588 12 6 0 -0.109706 10.439036 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344489 4.379651 15 6 0 -1.369710 7.119359 3.455903 16 6 0 -1.475291 7.895661 5.810219 17 6 0 -2.183647 7.277654 8.054276 18 6 0 -0.864023 7.030415 7.772159 19 6 0 2.981168 4.681894 11.262228 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110579 6.362916 10.063665 22 6 0 0.820025 5.787074 10.912863 23 6 0 2.016341 5.273748 10.389949 24 6 0 2.265939 5.345751 9.012315 25 6 0 1.325517 5.920999 8.171962 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188307 9.284857 1.974575 28 6 0 1.302951 9.709533 0.659561 29 6 0 0.339072 10.493221 0.044142 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891987 10.436124 2.099960 32 1 0 3.997234 11.884328 6.085030 33 1 0 0.802093 12.631977 3.522951 34 1 0 0.898577 7.980671 5.330049 35 1 0 -2.210885 8.979399 4.143960 36 1 0 -2.733844 7.070004 8.960847 37 1 0 -1.020683 6.776292 10.485658 38 1 0 0.630836 5.739789 11.979830 39 1 0 3.190913 4.948754 8.607885 40 1 0 1.514032 5.969874 7.105405 41 1 0 1.960964 8.672111 2.421671 42 1 0 0.462180 10.806222 -0.986532 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941683 11.087887 4.836112 45 1 0 -0.251795 10.115169 6.146514 46 1 0 -0.489984 6.497029 3.635540 47 1 0 -2.265066 6.519402 3.637536 48 1 0 -1.371449 7.427343 2.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446990 3.884319 5.610107 2.852394 0.000000 6 N 5.938585 5.186283 6.195720 3.086689 1.350502 7 N 7.633008 5.326330 5.677799 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699507 13.141581 9.011315 10.179034 10 C 7.218851 5.844813 6.183277 4.074113 2.083198 11 C 6.596156 4.018794 5.280784 3.826963 1.345691 12 C 4.088705 3.015403 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597501 2.963547 5.059276 16 C 1.737233 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346361 9.526145 4.977155 5.927506 18 C 2.543228 6.358949 8.775520 4.072239 5.347598 19 C 8.188873 11.582981 12.242191 7.976690 9.179308 20 C 3.982869 7.642692 9.472002 4.748936 6.060294 21 C 4.699278 8.734453 10.829100 6.071589 7.054054 22 C 6.073834 9.959774 11.624510 6.958527 7.964824 23 C 6.764683 10.225740 11.204226 6.763325 8.012094 24 C 6.297187 9.316367 9.898735 5.606869 7.152255 25 C 4.981854 7.997026 8.962352 4.468995 6.128694 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715115 31 C 5.611391 1.354436 4.068842 3.688089 3.682702 32 H 8.006544 6.919790 6.823527 4.796576 3.125392 33 H 6.777115 3.412559 5.102250 4.320575 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357353 4.114172 36 H 2.448624 7.257278 10.605984 6.040935 6.851030 37 H 4.423465 8.746262 11.360609 6.574195 7.303858 38 H 6.770121 10.822118 12.673306 7.979562 8.812616 39 H 7.122451 9.755116 9.735617 5.795044 7.480371 40 H 4.926399 7.377018 7.952504 3.622027 5.632695 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444255 44 H 4.150819 2.316420 6.159255 3.361929 2.072212 45 H 3.497269 3.846015 6.772769 2.721229 2.044538 46 H 4.208524 4.651717 5.471328 2.630654 5.189882 47 H 3.463540 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467547 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445731 0.000000 9 N 9.194375 11.289709 7.632513 0.000000 10 C 1.321800 1.358184 5.749472 9.975578 0.000000 11 C 2.203547 1.322380 5.676519 11.356707 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298020 4.422616 2.970498 10.011732 4.295823 14 C 4.612069 5.903649 2.477588 10.051342 5.733579 15 C 5.743617 6.945636 3.172192 10.364944 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038454 8.044374 2.306735 7.760535 7.354154 18 C 5.252662 7.378513 1.378669 6.862472 6.560187 19 C 8.261058 10.413446 6.486665 1.163211 9.126779 20 C 5.643295 7.882909 2.462904 5.393126 6.869456 21 C 6.555234 8.806983 3.732662 4.832391 7.736142 22 C 7.280507 9.532303 4.877859 3.510302 8.354879 23 C 7.206971 9.422735 5.089866 2.592215 8.190839 24 C 6.385315 8.562207 4.252118 3.510843 7.372935 25 C 5.552209 7.754757 2.871216 4.833503 6.672240 26 C 4.023642 4.382609 4.427036 11.345403 4.659532 27 C 4.397731 4.502631 5.181923 11.509090 4.787843 28 C 5.483456 5.080323 6.531408 12.822022 5.635275 29 C 6.176065 5.530507 7.208081 13.915275 6.306244 30 C 5.916408 5.428753 6.690540 13.790251 6.208802 31 C 4.909163 4.873857 5.366007 12.571994 5.434686 32 H 2.101058 2.151169 6.370477 9.683254 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262023 5.057115 1.907288 8.163256 4.409798 35 H 5.086765 6.131312 3.322083 10.947809 6.144510 36 H 6.908592 8.932529 3.350790 7.717421 8.207720 37 H 6.922011 9.124903 4.073555 5.635897 8.125393 38 H 8.110302 10.341141 5.835954 3.493201 9.152159 39 H 6.645746 8.713382 4.891958 3.494518 7.515259 40 H 5.142714 7.242235 2.525482 5.647382 6.241088 41 H 4.189136 4.576775 4.923734 10.699352 4.595936 42 H 7.123958 6.257384 8.281095 14.916245 7.131939 43 H 6.713337 6.094534 7.452685 14.704768 6.976033 44 H 3.262761 3.955171 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647808 6.985254 2.990136 9.638230 6.683539 47 H 6.642761 7.932542 3.470417 10.546413 7.752801 48 H 6.086724 6.954825 4.179229 11.326940 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214538 4.789573 4.817727 3.915581 4.672536 18 C 6.681034 4.387800 4.270130 3.670767 4.346688 19 C 10.394231 8.972026 8.928024 8.919940 9.263374 20 C 7.400215 5.369016 5.282798 4.933538 5.478287 21 C 8.386850 6.411912 6.528340 6.146305 6.769057 22 C 9.268979 7.492024 7.594925 7.344603 7.885188 23 C 9.275344 7.683392 7.629002 7.543366 7.934269 24 C 8.393031 6.839668 6.597890 6.599034 6.872943 25 C 7.414548 5.641173 5.342676 5.237061 5.562511 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715286 5.090103 4.354547 5.125932 5.093426 30 C 4.372145 4.400193 3.851721 4.424444 4.634136 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601431 4.874305 5.925384 34 H 4.414065 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131690 5.747493 5.877020 4.951738 5.671658 37 H 8.625736 6.564972 6.820703 6.312898 7.046771 38 H 10.104092 8.352790 8.556484 8.275317 8.863562 39 H 8.645896 7.296819 6.939013 7.074727 7.214826 40 H 6.869124 5.155104 4.627029 4.613639 4.791258 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056732 43 H 5.013518 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616153 11.491721 7.770022 32 H 6.777427 7.956298 7.073803 8.928092 7.173414 33 H 5.731558 7.623407 7.225594 11.307016 8.092835 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940738 37 H 4.829015 2.741436 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675957 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787468 8.671938 13.627272 9.876285 44 H 3.379930 5.139741 5.008940 9.885367 6.130799 45 H 2.556609 3.927226 3.540233 8.132838 4.485810 46 H 2.766990 4.796155 4.187603 8.573797 5.083958 47 H 2.690425 4.482094 4.395357 9.435854 5.582046 48 H 3.436361 5.706848 5.403199 10.241529 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036428 9.077382 9.031161 7.922438 6.712279 27 C 8.698173 9.605369 9.359122 8.136807 7.052799 28 C 10.081423 10.988590 10.717536 9.473038 8.413660 29 C 10.846771 11.853617 11.708623 10.518430 9.377619 30 C 10.332341 11.439342 11.457361 10.361721 9.131676 31 C 8.978987 10.109991 10.189820 9.146860 7.884979 32 H 7.949192 8.401139 8.133636 7.370167 6.859639 33 H 9.105769 10.072926 10.137732 9.239321 8.180740 34 H 5.103200 5.998821 5.846317 4.729859 3.535675 35 H 6.804423 8.074367 8.403194 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040217 8.662875 7.388793 6.406111 42 H 11.923837 12.919579 12.745510 11.534610 10.415795 43 H 11.065138 12.224337 12.325102 11.275015 10.012252 44 H 7.095308 8.254038 8.567335 7.791126 6.554756 45 H 5.426179 6.526813 6.825726 6.107303 4.917460 46 H 6.440708 7.428297 7.307539 6.150631 4.920059 47 H 6.779486 7.936276 8.091798 7.127111 5.814757 48 H 7.831960 8.934998 8.935017 7.822221 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436195 7.197891 7.207488 33 H 3.174465 3.708078 4.121959 4.109839 3.623773 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312451 9.600738 10.033386 9.220699 37 H 8.340743 9.143909 10.514532 11.166457 10.527537 38 H 10.055711 10.629365 12.014953 12.850715 12.390330 39 H 8.144584 8.173923 9.455436 10.593006 10.578299 40 H 5.893379 6.117241 7.455100 8.467741 8.313725 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731939 5.436453 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117143 4.163190 0.000000 34 H 4.434957 5.040853 4.990948 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860977 8.761018 8.544536 5.215984 5.207847 37 H 9.150457 8.404585 9.278516 5.631554 6.818167 38 H 11.044744 9.156236 10.911021 7.022309 8.942667 39 H 9.441101 7.424092 9.518137 5.019116 8.084067 40 H 7.126767 6.495246 7.597661 2.752087 5.630489 41 H 3.369654 5.280619 4.270403 3.172604 4.523829 42 H 3.390749 7.979091 4.876921 6.933497 6.066673 43 H 2.136507 7.995585 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673829 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246890 7.426850 6.270544 2.645875 3.063030 47 H 4.426081 8.601689 6.839895 3.874087 2.512168 48 H 3.062226 7.887437 5.749498 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306941 0.000000 40 H 4.764179 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804104 10.085938 7.324302 5.425790 42 H 11.096136 12.249505 13.922059 11.567573 9.485574 43 H 9.734726 11.177378 13.144238 11.543603 9.235703 44 H 6.030643 7.107283 9.061328 8.306237 6.113452 45 H 4.832604 5.528785 7.345104 6.678504 4.606635 46 H 5.807073 6.876318 8.453214 6.377332 4.041527 47 H 5.372202 6.965003 8.864982 7.545794 5.158458 48 H 6.702993 8.111935 9.924032 8.087229 5.702674 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494510 6.390564 6.054323 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128206 4.538722 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671754912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000017 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2129 321. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000733 0.000000274 2 9 0.000000310 0.000001099 0.000000685 3 9 -0.000000457 0.000000350 -0.000000122 4 8 -0.000000152 -0.000000058 -0.000000098 5 7 0.000000607 -0.000000086 0.000000344 6 7 0.000000860 -0.000000681 0.000000149 7 7 0.000000991 -0.000000516 0.000000473 8 7 -0.000000278 0.000000096 -0.000000130 9 7 -0.000000446 -0.000002034 -0.000001179 10 6 0.000000943 -0.000000722 0.000000202 11 6 0.000001050 -0.000000120 0.000000439 12 6 0.000000422 0.000000119 0.000000417 13 6 0.000000041 0.000000359 0.000000104 14 6 -0.000000195 0.000000696 0.000000214 15 6 -0.000000613 0.000000785 -0.000000032 16 6 -0.000000031 0.000000449 0.000000087 17 6 -0.000000033 0.000000267 0.000000135 18 6 -0.000000150 -0.000000070 -0.000000063 19 6 -0.000000211 -0.000001829 -0.000000831 20 6 -0.000000187 -0.000000496 -0.000000245 21 6 -0.000000056 -0.000000615 -0.000000343 22 6 -0.000000153 -0.000001008 -0.000000507 23 6 -0.000000373 -0.000001260 -0.000000777 24 6 -0.000000455 -0.000001141 -0.000000883 25 6 -0.000000401 -0.000000748 -0.000000572 26 6 -0.000000047 0.000000549 0.000000221 27 6 -0.000000231 0.000000363 0.000000012 28 6 -0.000000231 0.000000491 0.000000128 29 6 -0.000000139 0.000000923 0.000000312 30 6 0.000000085 0.000001104 0.000000489 31 6 0.000000169 0.000000881 0.000000531 32 1 0.000001007 -0.000001134 0.000000103 33 1 0.000000900 0.000000177 0.000000627 34 1 -0.000000169 -0.000000143 -0.000000142 35 1 -0.000000041 0.000000928 0.000000386 36 1 0.000000057 0.000000278 0.000000149 37 1 0.000000146 -0.000000435 -0.000000133 38 1 0.000000039 -0.000001166 -0.000000481 39 1 -0.000000609 -0.000001360 -0.000000951 40 1 -0.000000537 -0.000000616 -0.000000579 41 1 -0.000000332 0.000000057 -0.000000195 42 1 -0.000000155 0.000001043 0.000000361 43 1 0.000000192 0.000001392 0.000000730 44 1 0.000000652 0.000000474 0.000000548 45 1 0.000000534 0.000000046 0.000000360 46 1 -0.000000818 0.000000540 -0.000000246 47 1 -0.000000801 0.000001042 -0.000000009 48 1 -0.000000690 0.000000997 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000609 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 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= -6.82D-11 DEPred=-1.02D-11 R= 6.66D+00 Trust test= 6.66D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.59456439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-9.908307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083786 8.428269 4.480475 5 7 0 1.110916 11.214485 5.090746 6 7 0 2.125432 10.941169 5.939222 7 7 0 2.681424 12.650969 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766265 4.199826 11.972366 10 6 0 3.039730 11.827375 5.584465 11 6 0 1.459926 12.231516 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344484 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277660 8.054277 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110561 6.362951 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016338 5.273739 10.389948 24 6 0 2.265919 5.345705 9.012308 25 6 0 1.325499 5.920958 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997224 11.884347 6.085026 33 1 0 0.802068 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070014 8.960849 37 1 0 -1.020648 6.776361 10.485665 38 1 0 0.630867 5.739851 11.979838 39 1 0 3.190877 4.948677 8.607874 40 1 0 1.514000 5.969805 7.105395 41 1 0 1.960971 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471824 0.357067 44 1 0 -0.941690 11.087881 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489973 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446980 3.884315 5.610105 2.852396 0.000000 6 N 5.938579 5.186280 6.195709 3.086686 1.350502 7 N 7.632997 5.326325 5.677807 4.515628 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384924 9 N 9.349230 12.699510 13.141586 9.011318 10.179047 10 C 7.218843 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018790 5.280793 3.826973 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927498 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179320 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225740 11.204229 6.763326 8.012103 24 C 6.297185 9.316378 9.898749 5.606884 7.152290 25 C 4.981852 7.997037 8.962366 4.469011 6.128729 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682700 32 H 8.006538 6.919786 6.823519 4.796579 3.125392 33 H 6.777099 3.412555 5.102270 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746238 11.360590 6.574173 7.303811 38 H 6.770123 10.822102 12.673292 7.979547 8.812585 39 H 7.122449 9.755135 9.735641 5.795068 7.480426 40 H 4.926394 7.377039 7.952530 3.622062 5.632757 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150805 2.316419 6.159255 3.361929 2.072212 45 H 3.497258 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463550 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194393 11.289733 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975602 0.000000 11 C 2.203547 1.322380 5.676525 11.356724 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038450 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261074 10.413467 6.486665 1.163211 9.126801 20 C 5.643301 7.882915 2.462904 5.393125 6.869464 21 C 6.555211 8.806958 3.732659 4.832392 7.736118 22 C 7.280491 9.532286 4.877856 3.510303 8.354863 23 C 7.206984 9.422752 5.089866 2.592215 8.190857 24 C 6.385359 8.562257 4.252120 3.510843 7.372987 25 C 5.552252 7.754804 2.871219 4.833503 6.672290 26 C 4.023635 4.382612 4.427037 11.345405 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822026 5.635270 29 C 6.176056 5.530508 7.208082 13.915278 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909158 4.873856 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370486 9.683284 1.081943 33 H 3.232411 2.149312 6.169841 12.299605 3.147114 34 H 3.262025 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207712 37 H 6.921964 9.124849 4.073549 5.635898 8.125341 38 H 8.110269 10.341105 5.835951 3.493201 9.152124 39 H 6.645813 8.713460 4.891962 3.494518 7.515340 40 H 5.142787 7.242314 2.525488 5.647382 6.241170 41 H 4.189127 4.576785 4.923737 10.699356 4.595934 42 H 7.123949 6.257385 8.281096 14.916249 7.131933 43 H 6.713330 6.094530 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223698 3.752561 46 H 5.647806 6.985263 2.990132 9.638223 6.683542 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672540 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394247 8.972031 8.928026 8.919940 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386826 6.411890 6.528328 6.146301 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885189 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393072 6.839690 6.597903 6.599037 6.872933 25 C 7.414588 5.641197 5.342690 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655283 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414074 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131677 5.747483 5.877017 4.951739 5.671664 37 H 8.625684 6.564931 6.820679 6.312890 7.046777 38 H 10.104058 8.352764 8.556468 8.275313 8.863565 39 H 8.645960 7.296856 6.939035 7.074732 7.214813 40 H 6.869191 5.155148 4.627058 4.613644 4.791241 41 H 4.047181 3.828714 2.726225 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862810 6.616151 11.491723 7.770021 32 H 6.777429 7.956295 7.073808 8.928120 7.173425 33 H 5.731556 7.623394 7.225591 11.307029 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784473 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616625 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139729 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132842 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922450 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052814 28 C 10.081413 10.988582 10.717539 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332330 11.439333 11.457362 10.361733 9.131688 31 C 8.978975 10.109981 10.189821 9.146871 7.884991 32 H 7.949170 8.401124 8.133659 7.370226 6.859694 33 H 9.105744 10.072907 10.137742 9.239358 8.180775 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247642 9.040210 8.662878 7.388808 6.406127 42 H 11.923826 12.919571 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012263 44 H 7.095286 8.254021 8.567337 7.791145 6.554776 45 H 5.426155 6.526795 6.825729 6.107325 4.917484 46 H 6.440711 7.428297 7.307533 6.150618 4.920046 47 H 6.779495 7.936282 8.091793 7.127096 5.814741 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197883 7.207481 33 H 3.174476 3.708096 4.121977 4.109852 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514512 11.166436 10.527515 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144606 8.173947 9.455459 10.593029 10.578320 40 H 5.893405 6.117268 7.455126 8.467765 8.313747 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040860 4.990958 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860974 8.761013 8.544520 5.215982 5.207847 37 H 9.150435 8.404533 9.278464 5.631534 6.818158 38 H 11.044729 9.156200 10.910986 7.022296 8.942663 39 H 9.441121 7.424182 9.518196 5.019138 8.084073 40 H 7.126790 6.495333 7.597723 2.752122 5.630496 41 H 3.369654 5.280614 4.270422 3.172605 4.523830 42 H 3.390749 7.979082 4.876934 6.933497 6.066671 43 H 2.136507 7.995578 4.120279 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246893 7.426853 6.270556 2.645873 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887436 5.749507 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302929 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324327 5.425821 42 H 11.096135 12.249485 13.922045 11.567595 9.485597 43 H 9.734722 11.177356 13.144222 11.543623 9.235724 44 H 6.030631 7.107242 9.061301 8.306270 6.113490 45 H 4.832593 5.528740 7.345075 6.678540 4.606680 46 H 5.807078 6.876325 8.453217 6.377314 4.041504 47 H 5.372211 6.965021 8.864994 7.545771 5.158429 48 H 6.702998 8.111938 9.924033 8.087216 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766695 4.410516 47 H 4.896104 6.869987 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669436579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000017 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2800 369. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2955 2780. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 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 -0.000000072 0.000000734 0.000000369 2 9 0.000000319 0.000001111 0.000000663 3 9 -0.000000444 0.000000328 -0.000000115 4 8 -0.000000147 -0.000000040 -0.000000115 5 7 0.000000924 -0.000000278 0.000000447 6 7 0.000000504 -0.000000430 0.000000077 7 7 0.000001235 -0.000000418 0.000000305 8 7 -0.000000171 0.000000027 -0.000000002 9 7 -0.000000430 -0.000002052 -0.000001166 10 6 0.000000951 -0.000000923 0.000000305 11 6 0.000000600 -0.000000238 0.000000560 12 6 0.000000626 0.000000314 0.000000348 13 6 0.000000013 0.000000304 0.000000218 14 6 -0.000000178 0.000000634 0.000000117 15 6 -0.000000675 0.000000842 -0.000000017 16 6 -0.000000099 0.000000398 0.000000220 17 6 -0.000000007 0.000000270 0.000000099 18 6 -0.000000078 0.000000004 -0.000000261 19 6 -0.000000312 -0.000001736 -0.000000922 20 6 -0.000000201 -0.000000468 -0.000000389 21 6 -0.000000047 -0.000000655 -0.000000314 22 6 -0.000000146 -0.000001045 -0.000000492 23 6 -0.000000290 -0.000001308 -0.000000779 24 6 -0.000000453 -0.000001121 -0.000000789 25 6 -0.000000437 -0.000000695 -0.000000566 26 6 -0.000000015 0.000000512 0.000000230 27 6 -0.000000206 0.000000321 0.000000034 28 6 -0.000000292 0.000000570 0.000000025 29 6 -0.000000104 0.000000892 0.000000350 30 6 0.000000081 0.000001086 0.000000567 31 6 0.000000093 0.000000927 0.000000407 32 1 0.000001068 -0.000001131 0.000000110 33 1 0.000000935 0.000000227 0.000000604 34 1 -0.000000172 -0.000000132 -0.000000183 35 1 -0.000000039 0.000000953 0.000000395 36 1 -0.000000009 0.000000287 0.000000125 37 1 0.000000126 -0.000000488 -0.000000113 38 1 0.000000015 -0.000001192 -0.000000493 39 1 -0.000000602 -0.000001319 -0.000000950 40 1 -0.000000497 -0.000000602 -0.000000545 41 1 -0.000000335 0.000000038 -0.000000160 42 1 -0.000000156 0.000001040 0.000000372 43 1 0.000000207 0.000001387 0.000000731 44 1 0.000000640 0.000000446 0.000000624 45 1 0.000000534 0.000000054 0.000000294 46 1 -0.000000781 0.000000538 -0.000000226 47 1 -0.000000789 0.000001036 -0.000000014 48 1 -0.000000688 0.000000990 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000610 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 0.000000041 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= 8.46D-11 DEPred=-9.91D-12 R=-8.54D+00 Trust test=-8.54D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.11693594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.126073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979440 6.699204 2 9 0 -1.993399 10.817140 2.790044 3 9 0 2.391248 9.345355 -0.041549 4 8 0 1.083782 8.428268 4.480474 5 7 0 1.110925 11.214479 5.090747 6 7 0 2.125434 10.941162 5.939230 7 7 0 2.681449 12.650944 4.565650 8 7 0 -0.489315 7.380110 6.492300 9 7 0 3.766274 4.199847 11.972369 10 6 0 3.039742 11.827355 5.584469 11 6 0 1.459947 12.231500 4.281589 12 6 0 -0.109706 10.439036 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352522 8.344490 4.379651 15 6 0 -1.369711 7.119360 3.455902 16 6 0 -1.475292 7.895661 5.810219 17 6 0 -2.183648 7.277652 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981169 4.681897 11.262229 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110580 6.362914 10.063664 22 6 0 0.820025 5.787073 10.912863 23 6 0 2.016342 5.273750 10.389950 24 6 0 2.265941 5.345755 9.012315 25 6 0 1.325518 5.921002 8.171962 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284857 1.974574 28 6 0 1.302950 9.709533 0.659560 29 6 0 0.339072 10.493221 0.044142 30 6 0 -0.779467 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997234 11.884323 6.085034 33 1 0 0.802097 12.631976 3.522951 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210886 8.979400 4.143961 36 1 0 -2.733844 7.070002 8.960846 37 1 0 -1.020684 6.776289 10.485657 38 1 0 0.630835 5.739788 11.979829 39 1 0 3.190915 4.948760 8.607885 40 1 0 1.514034 5.969878 7.105406 41 1 0 1.960963 8.672111 2.421670 42 1 0 0.462180 10.806223 -0.986533 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941683 11.087888 4.836111 45 1 0 -0.251796 10.115169 6.146513 46 1 0 -0.489985 6.497030 3.635539 47 1 0 -2.265068 6.519403 3.637535 48 1 0 -1.371450 7.427344 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927374 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446991 3.884320 5.610108 2.852393 0.000000 6 N 5.938584 5.186284 6.195722 3.086688 1.350502 7 N 7.633009 5.326332 5.677800 4.515616 2.192191 8 N 2.556053 5.270877 7.406147 2.760564 4.384919 9 N 9.349232 12.699507 13.141581 9.011315 10.179031 10 C 7.218851 5.844815 6.183279 4.074111 2.083198 11 C 6.596158 4.018796 5.280784 3.826961 1.345691 12 C 4.088706 3.015403 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848515 15 C 3.715539 3.808665 5.597501 2.963548 5.059276 16 C 1.737234 4.233784 7.162047 2.932704 4.268572 17 C 1.714640 6.346361 9.526145 4.977155 5.927506 18 C 2.543228 6.358950 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242191 7.976690 9.179305 20 C 3.982869 7.642692 9.472002 4.748936 6.060292 21 C 4.699278 8.734453 10.829100 6.071590 7.054053 22 C 6.073834 9.959774 11.624510 6.958528 7.964822 23 C 6.764683 10.225740 11.204226 6.763324 8.012090 24 C 6.297187 9.316367 9.898735 5.606868 7.152250 25 C 4.981854 7.997026 8.962351 4.468994 6.128690 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155986 30 C 6.931762 2.343705 3.610220 4.799928 4.715117 31 C 5.611392 1.354436 4.068842 3.688089 3.682704 32 H 8.006543 6.919792 6.823530 4.796575 3.125392 33 H 6.777117 3.412562 5.102248 4.320574 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257279 10.605984 6.040935 6.851030 37 H 4.423465 8.746263 11.360609 6.574195 7.303859 38 H 6.770121 10.822119 12.673306 7.979563 8.812615 39 H 7.122452 9.755115 9.735616 5.795042 7.480365 40 H 4.926399 7.377017 7.952503 3.622025 5.632689 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877506 4.504722 2.597775 5.994098 6.125428 43 H 7.374143 2.555514 4.510065 5.769501 5.444257 44 H 4.150822 2.316420 6.159254 3.361929 2.072212 45 H 3.497269 3.846015 6.772769 2.721230 2.044538 46 H 4.208524 4.651717 5.471328 2.630654 5.189882 47 H 3.463539 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467547 4.882060 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445729 0.000000 9 N 9.194370 11.289702 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975570 0.000000 11 C 2.203547 1.322380 5.676518 11.356702 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298019 4.422615 2.970498 10.011732 4.295823 14 C 4.612068 5.903648 2.477588 10.051343 5.733579 15 C 5.743616 6.945636 3.172192 10.364946 6.792591 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038452 8.044373 2.306735 7.760535 7.354152 18 C 5.252659 7.378511 1.378669 6.862473 6.560184 19 C 8.261053 10.413439 6.486666 1.163211 9.126772 20 C 5.643291 7.882905 2.462904 5.393126 6.869451 21 C 6.555232 8.806980 3.732662 4.832392 7.736138 22 C 7.280504 9.532300 4.877859 3.510303 8.354875 23 C 7.206966 9.422729 5.089866 2.592215 8.190833 24 C 6.385309 8.562200 4.252118 3.510844 7.372927 25 C 5.552203 7.754750 2.871216 4.833503 6.672233 26 C 4.023643 4.382610 4.427036 11.345402 4.659533 27 C 4.397733 4.502631 5.181923 11.509089 4.787844 28 C 5.483458 5.080324 6.531408 12.822022 5.635277 29 C 6.176067 5.530509 7.208081 13.915275 6.306247 30 C 5.916410 5.428756 6.690540 13.790251 6.208805 31 C 4.909165 4.873859 5.366007 12.571994 5.434688 32 H 2.101058 2.151169 6.370473 9.683245 1.081943 33 H 3.232411 2.149312 6.169836 12.299585 3.147114 34 H 3.262022 5.057112 1.907288 8.163256 4.409796 35 H 5.086764 6.131313 3.322083 10.947810 6.144510 36 H 6.908591 8.932528 3.350790 7.717422 8.207718 37 H 6.922010 9.124903 4.073555 5.635897 8.125392 38 H 8.110299 10.341139 5.835954 3.493201 9.152156 39 H 6.645739 8.713373 4.891958 3.494518 7.515250 40 H 5.142707 7.242228 2.525482 5.647382 6.241080 41 H 4.189138 4.576774 4.923734 10.699352 4.595936 42 H 7.123961 6.257386 8.281095 14.916245 7.131942 43 H 6.713339 6.094538 7.452685 14.704768 6.976036 44 H 3.262761 3.955171 4.085978 10.978895 4.118082 45 H 2.525164 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985253 2.990137 9.638233 6.683538 47 H 6.642760 7.932542 3.470417 10.546415 7.752801 48 H 6.086725 6.954825 4.179230 11.326941 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214538 4.789574 4.817727 3.915581 4.672536 18 C 6.681033 4.387800 4.270130 3.670766 4.346688 19 C 10.394227 8.972025 8.928024 8.919941 9.263375 20 C 7.400213 5.369016 5.282798 4.933538 5.478287 21 C 8.386849 6.411913 6.528341 6.146305 6.769057 22 C 9.268977 7.492024 7.594926 7.344603 7.885188 23 C 9.275340 7.683391 7.629001 7.543366 7.934270 24 C 8.393026 6.839666 6.597889 6.599035 6.872944 25 C 7.414544 5.641172 5.342675 5.237062 5.562513 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752174 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093425 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637668 7.643383 33 H 1.081055 2.858711 3.601430 4.874306 5.925384 34 H 4.414063 2.665860 1.923667 2.470438 3.065846 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131691 5.747494 5.877020 4.951738 5.671658 37 H 8.625736 6.564973 6.820703 6.312898 7.046771 38 H 10.104091 8.352791 8.556484 8.275317 8.863562 39 H 8.645889 7.296817 6.939011 7.074727 7.214828 40 H 6.869118 5.155101 4.627028 4.613639 4.791260 41 H 4.047168 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013521 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091286 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028530 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774379 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224445 7.967943 12.730926 9.097448 31 C 4.534338 6.862814 6.616153 11.491721 7.770022 32 H 6.777425 7.956295 7.073799 8.928084 7.173409 33 H 5.731559 7.623408 7.225594 11.307012 8.092833 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940738 37 H 4.829015 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035280 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379931 5.139743 5.008942 9.885367 6.130799 45 H 2.556609 3.927226 3.540233 8.132838 4.485810 46 H 2.766990 4.796155 4.187604 8.573799 5.083959 47 H 2.690425 4.482094 4.395357 9.435856 5.582047 48 H 3.436361 5.706848 5.403199 10.241530 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036428 9.077382 9.031161 7.922437 6.712279 27 C 8.698174 9.605370 9.359122 8.136806 7.052798 28 C 10.081423 10.988591 10.717536 9.473037 8.413659 29 C 10.846771 11.853617 11.708623 10.518430 9.377618 30 C 10.332341 11.439342 11.457360 10.361721 9.131675 31 C 8.978988 10.109991 10.189820 9.146859 7.884978 32 H 7.949188 8.401134 8.133628 7.370158 6.859630 33 H 9.105769 10.072924 10.137729 9.239317 8.180736 34 H 5.103200 5.998822 5.846317 4.729858 3.535674 35 H 6.804423 8.074367 8.403194 7.546272 6.171284 36 H 2.932183 4.252794 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662875 7.388792 6.406110 42 H 11.923837 12.919579 12.745510 11.534610 10.415794 43 H 11.065138 12.224337 12.325102 11.275014 10.012252 44 H 7.095309 8.254039 8.567335 7.791125 6.554755 45 H 5.426179 6.526814 6.825726 6.107301 4.917458 46 H 6.440709 7.428298 7.307541 6.150633 4.920061 47 H 6.779486 7.936277 8.091799 7.127113 5.814759 48 H 7.831960 8.934998 8.935018 7.822223 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627698 5.616331 6.436198 7.197895 7.207491 33 H 3.174464 3.708077 4.121958 4.109839 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106801 36 H 7.302186 8.312451 9.600738 10.033387 9.220700 37 H 8.340744 9.143910 10.514532 11.166457 10.527538 38 H 10.055711 10.629366 12.014954 12.850715 12.390331 39 H 8.144583 8.173922 9.455435 10.593005 10.578298 40 H 5.893377 6.117239 7.455099 8.467740 8.313724 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653415 4.731939 5.436452 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040851 4.990946 0.000000 35 H 2.835397 7.123699 4.775461 3.474625 0.000000 36 H 7.860978 8.761016 8.544538 5.215984 5.207847 37 H 9.150458 8.404583 9.278517 5.631554 6.818166 38 H 11.044745 9.156231 10.911021 7.022310 8.942667 39 H 9.441100 7.424080 9.518131 5.019115 8.084067 40 H 7.126766 6.495237 7.597656 2.752085 5.630489 41 H 3.369654 5.280619 4.270401 3.172604 4.523829 42 H 3.390749 7.979095 4.876921 6.933497 6.066673 43 H 2.136507 7.995589 4.120279 6.556898 4.579151 44 H 2.813146 5.156260 2.673829 3.644904 2.556496 45 H 4.109435 4.603037 3.785246 2.558525 3.022949 46 H 4.246890 7.426849 6.270544 2.645876 3.063030 47 H 4.426081 8.601688 6.839896 3.874087 2.512168 48 H 3.062226 7.887437 5.749498 3.741720 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712196 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804104 10.085939 7.324301 5.425789 42 H 11.096137 12.249506 13.922060 11.567572 9.485573 43 H 9.734727 11.177379 13.144238 11.543602 9.235702 44 H 6.030646 7.107285 9.061330 8.306235 6.113450 45 H 4.832605 5.528786 7.345105 6.678502 4.606633 46 H 5.807073 6.876318 8.453215 6.377335 4.041529 47 H 5.372201 6.965002 8.864983 7.545797 5.158460 48 H 6.702993 8.111935 9.924032 8.087230 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566528 7.201921 6.089775 1.771801 0.000000 46 H 3.494510 6.390564 6.054323 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557333 5.128206 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672112147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3167 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3137 1508. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000023 0.000000729 0.000000257 2 9 0.000000311 0.000001098 0.000000683 3 9 -0.000000457 0.000000351 -0.000000123 4 8 -0.000000160 -0.000000057 -0.000000099 5 7 0.000000596 -0.000000032 0.000000302 6 7 0.000000918 -0.000000724 0.000000214 7 7 0.000000901 -0.000000548 0.000000458 8 7 -0.000000283 0.000000095 -0.000000126 9 7 -0.000000417 -0.000002052 -0.000001153 10 6 0.000000949 -0.000000706 0.000000194 11 6 0.000001114 -0.000000061 0.000000405 12 6 0.000000383 0.000000085 0.000000415 13 6 0.000000048 0.000000340 0.000000091 14 6 -0.000000197 0.000000694 0.000000222 15 6 -0.000000611 0.000000787 -0.000000030 16 6 -0.000000079 0.000000491 0.000000013 17 6 -0.000000026 0.000000268 0.000000140 18 6 -0.000000148 -0.000000093 0.000000005 19 6 -0.000000313 -0.000001768 -0.000000924 20 6 -0.000000188 -0.000000497 -0.000000237 21 6 -0.000000021 -0.000000629 -0.000000349 22 6 -0.000000105 -0.000001028 -0.000000524 23 6 -0.000000378 -0.000001257 -0.000000778 24 6 -0.000000453 -0.000001151 -0.000000824 25 6 -0.000000402 -0.000000757 -0.000000531 26 6 -0.000000029 0.000000550 0.000000213 27 6 -0.000000241 0.000000368 0.000000015 28 6 -0.000000223 0.000000480 0.000000143 29 6 -0.000000130 0.000000922 0.000000301 30 6 0.000000073 0.000001111 0.000000490 31 6 0.000000167 0.000000877 0.000000550 32 1 0.000000996 -0.000001136 0.000000101 33 1 0.000000920 0.000000159 0.000000656 34 1 -0.000000163 -0.000000141 -0.000000144 35 1 -0.000000037 0.000000925 0.000000391 36 1 0.000000057 0.000000275 0.000000150 37 1 0.000000141 -0.000000431 -0.000000128 38 1 0.000000044 -0.000001164 -0.000000499 39 1 -0.000000622 -0.000001357 -0.000000945 40 1 -0.000000531 -0.000000618 -0.000000596 41 1 -0.000000335 0.000000061 -0.000000199 42 1 -0.000000155 0.000001045 0.000000357 43 1 0.000000190 0.000001395 0.000000728 44 1 0.000000652 0.000000478 0.000000546 45 1 0.000000530 0.000000046 0.000000381 46 1 -0.000000819 0.000000539 -0.000000247 47 1 -0.000000799 0.000001044 -0.000000008 48 1 -0.000000690 0.000000997 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000039 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= -3.09D-11 DEPred=-1.13D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.16011893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425215D-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 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.198446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979446 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480475 5 7 0 1.110916 11.214485 5.090746 6 7 0 2.125433 10.941169 5.939222 7 7 0 2.681423 12.650970 4.565655 8 7 0 -0.489312 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972367 10 6 0 3.039730 11.827375 5.584465 11 6 0 1.459925 12.231517 4.281597 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379648 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277660 8.054277 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362953 10.063669 22 6 0 0.820042 5.787107 10.912868 23 6 0 2.016337 5.273739 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997224 11.884348 6.085025 33 1 0 0.802067 12.631993 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070013 8.960849 37 1 0 -1.020647 6.776364 10.485665 38 1 0 0.630867 5.739853 11.979838 39 1 0 3.190876 4.948674 8.607874 40 1 0 1.513999 5.969803 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471823 0.357067 44 1 0 -0.941690 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637531 48 1 0 -1.371435 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446980 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186280 6.195709 3.086686 1.350502 7 N 7.632997 5.326325 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179048 10 C 7.218844 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018789 5.280794 3.826973 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977154 5.927498 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054029 22 C 6.073834 9.959764 11.624503 6.958518 7.964806 23 C 6.764682 10.225740 11.204229 6.763326 8.012103 24 C 6.297185 9.316378 9.898750 5.606885 7.152291 25 C 4.981851 7.997038 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823518 4.796579 3.125392 33 H 6.777098 3.412555 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746237 11.360590 6.574172 7.303809 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735643 5.795070 7.480429 40 H 4.926394 7.377040 7.952531 3.622064 5.632759 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150805 2.316419 6.159255 3.361929 2.072212 45 H 3.497258 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463550 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194394 11.289734 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975603 0.000000 11 C 2.203547 1.322380 5.676525 11.356725 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172189 10.364939 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261075 10.413468 6.486665 1.163211 9.126803 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555211 8.806957 3.732658 4.832392 7.736117 22 C 7.280491 9.532285 4.877856 3.510303 8.354863 23 C 7.206985 9.422753 5.089866 2.592216 8.190858 24 C 6.385360 8.562259 4.252121 3.510843 7.372989 25 C 5.552254 7.754806 2.871219 4.833503 6.672292 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509094 4.787840 28 C 5.483445 5.080329 6.531409 12.822027 5.635269 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873856 5.366007 12.571997 5.434681 32 H 2.101058 2.151168 6.370486 9.683285 1.081943 33 H 3.232411 2.149312 6.169841 12.299606 3.147114 34 H 3.262025 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908588 8.932517 3.350790 7.717418 8.207713 37 H 6.921962 9.124847 4.073549 5.635898 8.125340 38 H 8.110269 10.341104 5.835951 3.493201 9.152123 39 H 6.645816 8.713464 4.891963 3.494518 7.515343 40 H 5.142790 7.242317 2.525489 5.647383 6.241173 41 H 4.189127 4.576786 4.923737 10.699357 4.595934 42 H 7.123949 6.257385 8.281096 14.916249 7.131932 43 H 6.713330 6.094530 7.452685 14.704771 6.976026 44 H 3.262762 3.955167 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767045 9.223699 3.752561 46 H 5.647805 6.985264 2.990132 9.638223 6.683543 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179227 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394248 8.972032 8.928027 8.919940 9.263369 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268960 7.492007 7.594916 7.344599 7.885189 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597904 6.599037 6.872933 25 C 7.414589 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424443 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131677 5.747483 5.877017 4.951739 5.671664 37 H 8.625682 6.564930 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863566 39 H 8.645963 7.296857 6.939036 7.074732 7.214813 40 H 6.869194 5.155150 4.627060 4.613645 4.791241 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452350 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956295 7.073809 8.928121 7.173426 33 H 5.731556 7.623394 7.225590 11.307030 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752856 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671935 13.627275 9.876284 44 H 3.379925 5.139729 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712294 27 C 8.698163 9.605361 9.359125 8.136822 7.052814 28 C 10.081413 10.988582 10.717539 9.473052 8.413675 29 C 10.846760 11.853608 11.708625 10.518444 9.377633 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949169 8.401124 8.133660 7.370229 6.859696 33 H 9.105743 10.072906 10.137742 9.239359 8.180777 34 H 5.103189 5.998813 5.846319 4.729872 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247642 9.040210 8.662879 7.388809 6.406128 42 H 11.923826 12.919571 12.745512 11.534624 10.415808 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567337 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440711 7.428297 7.307533 6.150618 4.920046 47 H 6.779496 7.936283 8.091793 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197882 7.207480 33 H 3.174476 3.708097 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340720 9.143888 10.514511 11.166435 10.527514 38 H 10.055695 10.629351 12.014939 12.850700 12.390314 39 H 8.144607 8.173948 9.455461 10.593030 10.578321 40 H 5.893406 6.117270 7.455127 8.467766 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040860 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544520 5.215982 5.207847 37 H 9.150434 8.404532 9.278462 5.631533 6.818158 38 H 11.044728 9.156199 10.910985 7.022295 8.942662 39 H 9.441122 7.424186 9.518198 5.019139 8.084073 40 H 7.126791 6.495337 7.597725 2.752123 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523830 42 H 3.390749 7.979082 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120279 6.556898 4.579148 44 H 2.813146 5.156260 2.673822 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246894 7.426853 6.270557 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085925 7.324329 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030630 7.107240 9.061300 8.306272 6.113491 45 H 4.832593 5.528739 7.345074 6.678542 4.606682 46 H 5.807078 6.876325 8.453217 6.377314 4.041504 47 H 5.372211 6.965021 8.864995 7.545770 5.158428 48 H 6.702998 8.111939 9.924034 8.087216 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869987 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669189574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000018 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3528 3450. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000041 0.000000704 0.000000392 2 9 0.000000314 0.000001112 0.000000666 3 9 -0.000000449 0.000000331 -0.000000109 4 8 -0.000000119 -0.000000043 -0.000000125 5 7 0.000000720 -0.000000324 0.000000374 6 7 0.000000648 -0.000000491 0.000000240 7 7 0.000001184 -0.000000595 0.000000445 8 7 -0.000000079 0.000000044 -0.000000139 9 7 -0.000000419 -0.000002058 -0.000001156 10 6 0.000000967 -0.000000720 0.000000106 11 6 0.000000824 -0.000000065 0.000000532 12 6 0.000000567 0.000000244 0.000000331 13 6 -0.000000010 0.000000275 0.000000225 14 6 -0.000000172 0.000000627 0.000000166 15 6 -0.000000684 0.000000854 -0.000000009 16 6 -0.000000235 0.000000436 0.000000177 17 6 -0.000000091 0.000000302 0.000000064 18 6 -0.000000168 -0.000000016 -0.000000115 19 6 -0.000000405 -0.000001677 -0.000001007 20 6 -0.000000169 -0.000000474 -0.000000386 21 6 -0.000000062 -0.000000656 -0.000000255 22 6 -0.000000090 -0.000001067 -0.000000512 23 6 -0.000000242 -0.000001341 -0.000000733 24 6 -0.000000446 -0.000001139 -0.000000714 25 6 -0.000000391 -0.000000712 -0.000000592 26 6 -0.000000015 0.000000521 0.000000233 27 6 -0.000000184 0.000000315 0.000000017 28 6 -0.000000299 0.000000582 0.000000010 29 6 -0.000000098 0.000000885 0.000000360 30 6 0.000000091 0.000001082 0.000000563 31 6 0.000000076 0.000000947 0.000000390 32 1 0.000001018 -0.000001160 0.000000107 33 1 0.000000898 0.000000218 0.000000600 34 1 -0.000000175 -0.000000135 -0.000000173 35 1 -0.000000024 0.000000948 0.000000397 36 1 0.000000004 0.000000290 0.000000117 37 1 0.000000130 -0.000000474 -0.000000120 38 1 0.000000013 -0.000001175 -0.000000504 39 1 -0.000000621 -0.000001323 -0.000000961 40 1 -0.000000507 -0.000000608 -0.000000565 41 1 -0.000000332 0.000000036 -0.000000153 42 1 -0.000000157 0.000001040 0.000000377 43 1 0.000000208 0.000001386 0.000000732 44 1 0.000000641 0.000000463 0.000000624 45 1 0.000000543 0.000000054 0.000000317 46 1 -0.000000776 0.000000534 -0.000000227 47 1 -0.000000781 0.000001038 -0.000000018 48 1 -0.000000687 0.000000988 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000027 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= -1.32D-11 DEPred=-1.20D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.29468312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-4.164258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979442 6.699204 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391253 9.345360 -0.041545 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110921 11.214481 5.090747 6 7 0 2.125433 10.941164 5.939228 7 7 0 2.681439 12.650953 4.565653 8 7 0 -0.489315 7.380107 6.492299 9 7 0 3.766271 4.199840 11.972367 10 6 0 3.039737 11.827362 5.584468 11 6 0 1.459939 12.231506 4.281593 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352521 8.344487 4.379650 15 6 0 -1.369707 7.119357 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183646 7.277655 8.054276 18 6 0 -0.864022 7.030414 7.772157 19 6 0 2.981167 4.681891 11.262227 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110571 6.362931 10.063666 22 6 0 0.820033 5.787089 10.912864 23 6 0 2.016341 5.273746 10.389948 24 6 0 2.265931 5.345733 9.012311 25 6 0 1.325510 5.920983 8.171959 26 6 0 0.071779 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302954 9.709536 0.659562 29 6 0 0.339075 10.493223 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099959 32 1 0 3.997229 11.884331 6.085032 33 1 0 0.802086 12.631982 3.522957 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733842 7.070007 8.960847 37 1 0 -1.020668 6.776322 10.485661 38 1 0 0.630850 5.739818 11.979833 39 1 0 3.190899 4.948723 8.607880 40 1 0 1.514019 5.969845 7.105400 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462183 10.806225 -0.986531 43 1 0 -1.566010 11.471827 0.357067 44 1 0 -0.941686 11.087885 4.836112 45 1 0 -0.251798 10.115167 6.146514 46 1 0 -0.489981 6.497028 3.635539 47 1 0 -2.265063 6.519399 3.637533 48 1 0 -1.371445 7.427341 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446986 3.884319 5.610106 2.852394 0.000000 6 N 5.938581 5.186283 6.195717 3.086688 1.350502 7 N 7.633004 5.326330 5.677801 4.515620 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141581 9.011315 10.179035 10 C 7.218847 5.844813 6.183276 4.074113 2.083198 11 C 6.596152 4.018794 5.280786 3.826965 1.345691 12 C 4.088701 3.015403 5.833691 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582981 12.242190 7.976690 9.179309 20 C 3.982868 7.642692 9.472002 4.748935 6.060293 21 C 4.699278 8.734448 10.829095 6.071583 7.054041 22 C 6.073834 9.959770 11.624505 6.958522 7.964813 23 C 6.764682 10.225740 11.204225 6.763324 8.012094 24 C 6.297186 9.316372 9.898739 5.606874 7.152266 25 C 4.981853 7.997031 8.962356 4.469001 6.128706 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949713 5.155984 30 C 6.931760 2.343705 3.610220 4.799927 4.715115 31 C 5.611390 1.354436 4.068841 3.688089 3.682702 32 H 8.006540 6.919790 6.823524 4.796576 3.125392 33 H 6.777110 3.412560 5.102255 4.320579 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746252 11.360600 6.574185 7.303836 38 H 6.770122 10.822111 12.673298 7.979555 8.812599 39 H 7.122450 9.755124 9.735625 5.795053 7.480390 40 H 4.926397 7.377027 7.952514 3.622041 5.632718 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150815 2.316420 6.159254 3.361929 2.072212 45 H 3.497264 3.846016 6.772769 2.721230 2.044538 46 H 4.208526 4.651717 5.471330 2.630654 5.189883 47 H 3.463544 4.388917 6.572896 3.945770 5.962625 48 H 4.611342 3.467547 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194376 11.289711 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975580 0.000000 11 C 2.203547 1.322380 5.676520 11.356709 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422617 2.970498 10.011733 4.295823 14 C 4.612068 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172191 10.364943 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038450 8.044369 2.306736 7.760535 7.354150 18 C 5.252659 7.378511 1.378669 6.862473 6.560185 19 C 8.261059 10.413447 6.486665 1.163211 9.126781 20 C 5.643293 7.882908 2.462904 5.393126 6.869454 21 C 6.555220 8.806968 3.732660 4.832392 7.736126 22 C 7.280495 9.532290 4.877858 3.510303 8.354866 23 C 7.206971 9.422736 5.089866 2.592215 8.190840 24 C 6.385329 8.562222 4.252119 3.510843 7.372950 25 C 5.552223 7.754772 2.871217 4.833503 6.672256 26 C 4.023640 4.382610 4.427036 11.345402 4.659531 27 C 4.397728 4.502633 5.181923 11.509089 4.787842 28 C 5.483453 5.080325 6.531408 12.822022 5.635273 29 C 6.176063 5.530508 7.208081 13.915275 6.306243 30 C 5.916407 5.428754 6.690540 13.790251 6.208802 31 C 4.909162 4.873858 5.366007 12.571994 5.434685 32 H 2.101058 2.151168 6.370477 9.683256 1.081943 33 H 3.232411 2.149312 6.169838 12.299591 3.147114 34 H 3.262023 5.057117 1.907288 8.163255 4.409799 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908588 8.932523 3.350790 7.717421 8.207714 37 H 6.921987 9.124877 4.073553 5.635897 8.125366 38 H 8.110282 10.341120 5.835953 3.493201 9.152137 39 H 6.645770 8.713408 4.891960 3.494518 7.515287 40 H 5.142742 7.242264 2.525485 5.647382 6.241118 41 H 4.189133 4.576778 4.923734 10.699352 4.595935 42 H 7.123956 6.257385 8.281095 14.916245 7.131938 43 H 6.713335 6.094535 7.452685 14.704768 6.976033 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525166 4.187268 2.767044 9.223694 3.752560 46 H 5.647807 6.985257 2.990135 9.638229 6.683539 47 H 6.642760 7.932543 3.470416 10.546412 7.752802 48 H 6.086723 6.954826 4.179229 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214533 4.789570 4.817726 3.915581 4.672538 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394233 8.972027 8.928024 8.919940 9.263373 20 C 7.400214 5.369014 5.282798 4.933538 5.478287 21 C 8.386837 6.411902 6.528334 6.146303 6.769059 22 C 9.268967 7.492015 7.594920 7.344601 7.885189 23 C 9.275344 7.683392 7.629001 7.543365 7.934268 24 C 8.393044 6.839676 6.597894 6.599035 6.872940 25 C 7.414561 5.641182 5.342681 5.237063 5.562508 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752177 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601433 4.874306 5.925387 34 H 4.414067 2.665861 1.923668 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131684 5.747489 5.877018 4.951739 5.671661 37 H 8.625712 6.564954 6.820692 6.312894 7.046774 38 H 10.104074 8.352777 8.556476 8.275315 8.863564 39 H 8.645918 7.296833 6.939021 7.074729 7.214822 40 H 6.869149 5.155122 4.627041 4.613641 4.791252 41 H 4.047172 3.828713 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056733 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091290 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224444 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777426 7.956294 7.073801 8.928094 7.173413 33 H 5.731558 7.623402 7.225592 11.307017 8.092833 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069155 4.648098 2.675473 3.408062 39 H 6.187460 5.883547 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379929 5.139737 5.008938 9.885368 6.130798 45 H 2.556608 3.927221 3.540231 8.132839 4.485808 46 H 2.766990 4.796157 4.187603 8.573795 5.083958 47 H 2.690425 4.482098 4.395358 9.435853 5.582046 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036422 9.077377 9.031161 7.922442 6.712284 27 C 8.698168 9.605365 9.359122 8.136811 7.052804 28 C 10.081418 10.988586 10.717536 9.473042 8.413665 29 C 10.846766 11.853612 11.708623 10.518435 9.377624 30 C 10.332336 11.439337 11.457360 10.361725 9.131680 31 C 8.978982 10.109986 10.189819 9.146864 7.884983 32 H 7.949176 8.401125 8.133637 7.370184 6.859656 33 H 9.105757 10.072915 10.137732 9.239333 8.180752 34 H 5.103194 5.998817 5.846317 4.729863 3.535681 35 H 6.804421 8.074366 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247645 9.040213 8.662874 7.388798 6.406116 42 H 11.923831 12.919574 12.745509 11.534614 10.415799 43 H 11.065133 12.224332 12.325102 11.275018 10.012257 44 H 7.095298 8.254030 8.567335 7.791133 6.554764 45 H 5.426167 6.526804 6.825726 6.107311 4.917469 46 H 6.440710 7.428298 7.307538 6.150627 4.920055 47 H 6.779491 7.936280 8.091797 7.127106 5.814751 48 H 7.831961 8.934998 8.935016 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616328 6.436193 7.197890 7.207487 33 H 3.174468 3.708083 4.121964 4.109843 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340733 9.143900 10.514522 11.166447 10.527527 38 H 10.055703 10.629358 12.014946 12.850707 12.390323 39 H 8.144592 8.173931 9.455444 10.593014 10.578307 40 H 5.893389 6.117251 7.455110 8.467750 8.313734 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324183 3.653418 4.731941 5.436454 5.219780 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926337 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040854 4.990951 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860976 8.761013 8.544530 5.215983 5.207847 37 H 9.150447 8.404557 9.278493 5.631545 6.818163 38 H 11.044737 9.156213 10.911003 7.022302 8.942665 39 H 9.441109 7.424122 9.518157 5.019125 8.084069 40 H 7.126776 6.495278 7.597685 2.752101 5.630492 41 H 3.369654 5.280617 4.270408 3.172604 4.523830 42 H 3.390749 7.979089 4.876926 6.933497 6.066673 43 H 2.136507 7.995585 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022950 46 H 4.246891 7.426851 6.270548 2.645875 3.063030 47 H 4.426081 8.601689 6.839897 3.874086 2.512167 48 H 3.062227 7.887437 5.749501 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804094 10.085931 7.324311 5.425802 42 H 11.096136 12.249496 13.922052 11.567581 9.485583 43 H 9.734725 11.177368 13.144231 11.543611 9.235712 44 H 6.030639 7.107265 9.061316 8.306250 6.113468 45 H 4.832599 5.528765 7.345091 6.678519 4.606654 46 H 5.807076 6.876322 8.453216 6.377326 4.041519 47 H 5.372206 6.965011 8.864989 7.545786 5.158447 48 H 6.702995 8.111937 9.924033 8.087225 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054324 4.766695 4.410517 47 H 4.896103 6.869987 5.981360 4.904995 4.824704 48 H 3.557334 5.128208 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671693244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3330 1969. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000730 0.000000287 2 9 0.000000323 0.000001094 0.000000679 3 9 -0.000000448 0.000000344 -0.000000124 4 8 -0.000000164 -0.000000056 -0.000000085 5 7 0.000000671 -0.000000057 0.000000335 6 7 0.000000827 -0.000000686 0.000000194 7 7 0.000000968 -0.000000524 0.000000435 8 7 -0.000000217 0.000000071 -0.000000102 9 7 -0.000000372 -0.000002085 -0.000001111 10 6 0.000000943 -0.000000743 0.000000201 11 6 0.000000981 -0.000000107 0.000000416 12 6 0.000000457 0.000000140 0.000000394 13 6 0.000000052 0.000000328 0.000000121 14 6 -0.000000185 0.000000659 0.000000203 15 6 -0.000000634 0.000000807 -0.000000033 16 6 -0.000000147 0.000000496 0.000000066 17 6 -0.000000019 0.000000285 0.000000100 18 6 -0.000000152 -0.000000087 -0.000000019 19 6 -0.000000525 -0.000001625 -0.000001119 20 6 -0.000000188 -0.000000480 -0.000000298 21 6 -0.000000022 -0.000000639 -0.000000290 22 6 0.000000012 -0.000001080 -0.000000555 23 6 -0.000000275 -0.000001322 -0.000000702 24 6 -0.000000474 -0.000001159 -0.000000678 25 6 -0.000000366 -0.000000766 -0.000000548 26 6 -0.000000026 0.000000544 0.000000197 27 6 -0.000000233 0.000000358 0.000000021 28 6 -0.000000249 0.000000507 0.000000115 29 6 -0.000000120 0.000000911 0.000000310 30 6 0.000000071 0.000001105 0.000000518 31 6 0.000000148 0.000000890 0.000000516 32 1 0.000001022 -0.000001140 0.000000116 33 1 0.000000927 0.000000177 0.000000655 34 1 -0.000000173 -0.000000132 -0.000000160 35 1 -0.000000030 0.000000935 0.000000389 36 1 0.000000038 0.000000274 0.000000154 37 1 0.000000128 -0.000000432 -0.000000129 38 1 0.000000023 -0.000001154 -0.000000521 39 1 -0.000000646 -0.000001343 -0.000000961 40 1 -0.000000533 -0.000000619 -0.000000590 41 1 -0.000000343 0.000000060 -0.000000190 42 1 -0.000000156 0.000001045 0.000000358 43 1 0.000000192 0.000001394 0.000000725 44 1 0.000000653 0.000000465 0.000000570 45 1 0.000000529 0.000000051 0.000000360 46 1 -0.000000808 0.000000538 -0.000000242 47 1 -0.000000794 0.000001038 -0.000000013 48 1 -0.000000689 0.000000990 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000033 Search for a local minimum. Step number 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= -5.46D-12 DEPred=-4.16D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.25927097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 -0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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-0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-8.687500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993401 10.817129 2.790041 3 9 0 2.391262 9.345371 -0.041542 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110913 11.214486 5.090747 6 7 0 2.125430 10.941170 5.939222 7 7 0 2.681417 12.650975 4.565659 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766263 4.199822 11.972365 10 6 0 3.039726 11.827379 5.584466 11 6 0 1.459920 12.231520 4.281600 12 6 0 -0.109711 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379647 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475287 7.895656 5.810215 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981161 4.681877 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110554 6.362964 10.063670 22 6 0 0.820048 5.787118 10.912868 23 6 0 2.016337 5.273737 10.389947 24 6 0 2.265912 5.345690 9.012305 25 6 0 1.325493 5.920944 8.171953 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493226 0.044144 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997220 11.884352 6.085026 33 1 0 0.802060 12.631997 3.522970 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979387 4.143953 36 1 0 -2.733836 7.070018 8.960850 37 1 0 -1.020635 6.776386 10.485667 38 1 0 0.630878 5.739873 11.979840 39 1 0 3.190865 4.948650 8.607870 40 1 0 1.513989 5.969781 7.105391 41 1 0 1.960974 8.672121 2.421675 42 1 0 0.462188 10.806229 -0.986530 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941693 11.087878 4.836112 45 1 0 -0.251799 10.115163 6.146514 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371431 7.427333 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884315 5.610105 2.852397 0.000000 6 N 5.938576 5.186279 6.195706 3.086686 1.350502 7 N 7.632992 5.326324 5.677808 4.515631 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179050 10 C 7.218840 5.844808 6.183270 4.074118 2.083198 11 C 6.596138 4.018789 5.280796 3.826976 1.345691 12 C 4.088690 3.015402 5.833691 2.422628 1.446305 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715549 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346353 9.526146 4.977153 5.927494 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582983 12.242194 7.976692 9.179322 20 C 3.982868 7.642690 9.472004 4.748936 6.060296 21 C 4.699279 8.734436 10.829087 6.071572 7.054021 22 C 6.073835 9.959761 11.624499 6.958514 7.964799 23 C 6.764681 10.225740 11.204229 6.763326 8.012104 24 C 6.297185 9.316382 9.898753 5.606888 7.152301 25 C 4.981851 7.997041 8.962370 4.469017 6.128741 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006535 6.919785 6.823515 4.796579 3.125392 33 H 6.777093 3.412555 5.102275 4.320592 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851015 37 H 4.423468 8.746230 11.360583 6.574164 7.303793 38 H 6.770124 10.822096 12.673286 7.979541 8.812572 39 H 7.122448 9.755142 9.735648 5.795077 7.480445 40 H 4.926393 7.377046 7.952538 3.622074 5.632778 41 H 6.561018 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150800 2.316419 6.159255 3.361929 2.072212 45 H 3.497253 3.846016 6.772768 2.721229 2.044539 46 H 4.208532 4.651719 5.471336 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467550 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445741 0.000000 9 N 9.194396 11.289738 7.632512 0.000000 10 C 1.321800 1.358184 5.749482 9.975607 0.000000 11 C 2.203547 1.322380 5.676527 11.356728 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422621 2.970500 10.011735 4.295824 14 C 4.612068 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945643 3.172187 10.364936 6.792593 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038447 8.044361 2.306736 7.760533 7.354146 18 C 5.252663 7.378513 1.378669 6.862472 6.560189 19 C 8.261077 10.413471 6.486665 1.163211 9.126806 20 C 5.643301 7.882916 2.462904 5.393125 6.869465 21 C 6.555201 8.806947 3.732657 4.832392 7.736107 22 C 7.280483 9.532277 4.877856 3.510302 8.354855 23 C 7.206987 9.422755 5.089865 2.592215 8.190861 24 C 6.385372 8.562272 4.252121 3.510843 7.373002 25 C 5.552266 7.754819 2.871220 4.833503 6.672306 26 C 4.023634 4.382613 4.427037 11.345405 4.659528 27 C 4.397720 4.502639 5.181924 11.509093 4.787838 28 C 5.483443 5.080329 6.531409 12.822026 5.635268 29 C 6.176054 5.530508 7.208082 13.915278 6.306237 30 C 5.916399 5.428751 6.690540 13.790254 6.208795 31 C 4.909156 4.873856 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370488 9.683289 1.081943 33 H 3.232411 2.149312 6.169843 12.299608 3.147114 34 H 3.262026 5.057129 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908584 8.932512 3.350790 7.717417 8.207708 37 H 6.921945 9.124829 4.073547 5.635898 8.125321 38 H 8.110255 10.341089 5.835950 3.493201 9.152108 39 H 6.645835 8.713485 4.891964 3.494517 7.515366 40 H 5.142812 7.242340 2.525491 5.647382 6.241197 41 H 4.189125 4.576788 4.923737 10.699356 4.595933 42 H 7.123947 6.257385 8.281096 14.916249 7.131930 43 H 6.713329 6.094530 7.452685 14.704771 6.976025 44 H 3.262763 3.955167 4.085977 10.978901 4.118081 45 H 2.525169 4.187267 2.767046 9.223699 3.752562 46 H 5.647805 6.985266 2.990130 9.638220 6.683543 47 H 6.642759 7.932547 3.470413 10.546404 7.752804 48 H 6.086719 6.954831 4.179225 11.326931 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214523 4.789561 4.817723 3.915582 4.672542 18 C 6.681031 4.387794 4.270128 3.670766 4.346688 19 C 10.394250 8.972032 8.928026 8.919939 9.263366 20 C 7.400219 5.369014 5.282798 4.933538 5.478284 21 C 8.386815 6.411882 6.528323 6.146299 6.769061 22 C 9.268953 7.492001 7.594912 7.344598 7.885189 23 C 9.275358 7.683395 7.629003 7.543365 7.934263 24 C 8.393084 6.839698 6.597907 6.599037 6.872930 25 C 7.414600 5.641205 5.342695 5.237065 5.562498 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588006 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715292 5.090102 4.354547 5.125932 5.093429 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858711 3.601440 4.874309 5.925394 34 H 4.414077 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671666 37 H 8.625665 6.564917 6.820671 6.312887 7.046779 38 H 10.104044 8.352753 8.556462 8.275311 8.863567 39 H 8.645981 7.296868 6.939042 7.074733 7.214808 40 H 6.869214 5.155164 4.627068 4.613646 4.791235 41 H 4.047184 3.828714 2.726225 3.862670 3.817601 42 H 5.547982 6.138404 5.438438 6.176504 6.056736 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717194 1.091096 2.189653 2.811292 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756145 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967941 12.730928 9.097447 31 C 4.534336 6.862808 6.616150 11.491723 7.770021 32 H 6.777430 7.956292 7.073808 8.928125 7.173426 33 H 5.731556 7.623389 7.225589 11.307032 8.092836 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163398 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187462 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139725 5.008932 9.885372 6.130795 45 H 2.556606 3.927211 3.540226 8.132843 4.485807 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690427 4.482105 4.395359 9.435846 5.582045 48 H 3.436362 5.706854 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077369 9.031162 7.922454 6.712297 27 C 8.698159 9.605357 9.359124 8.136825 7.052818 28 C 10.081409 10.988579 10.717538 9.473055 8.413678 29 C 10.846756 11.853605 11.708625 10.518447 9.377636 30 C 10.332325 11.439329 11.457362 10.361737 9.131692 31 C 8.978971 10.109978 10.189821 9.146875 7.884995 32 H 7.949159 8.401116 8.133663 7.370243 6.859710 33 H 9.105734 10.072899 10.137744 9.239369 8.180786 34 H 5.103185 5.998809 5.846318 4.729876 3.535696 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932191 4.252799 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142709 1.084191 41 H 8.247637 9.040206 8.662878 7.388812 6.406131 42 H 11.923822 12.919567 12.745512 11.534626 10.415811 43 H 11.065122 12.224324 12.325103 11.275029 10.012267 44 H 7.095278 8.254015 8.567337 7.791152 6.554783 45 H 5.426146 6.526789 6.825729 6.107332 4.917492 46 H 6.440712 7.428297 7.307530 6.150613 4.920041 47 H 6.779499 7.936285 8.091791 7.127090 5.814735 48 H 7.831962 8.934997 8.935010 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616322 6.436184 7.197880 7.207479 33 H 3.174479 3.708101 4.121982 4.109856 3.623783 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340713 9.143882 10.514504 11.166428 10.527507 38 H 10.055689 10.629345 12.014933 12.850694 12.390309 39 H 8.144613 8.173954 9.455466 10.593035 10.578327 40 H 5.893414 6.117278 7.455135 8.467773 8.313755 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471666 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040862 4.990962 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860972 8.761009 8.544514 5.215981 5.207847 37 H 9.150427 8.404512 9.278446 5.631527 6.818155 38 H 11.044723 9.156184 10.910973 7.022290 8.942661 39 H 9.441128 7.424211 9.518215 5.019145 8.084075 40 H 7.126798 6.495362 7.597744 2.752134 5.630498 41 H 3.369654 5.280612 4.270427 3.172605 4.523830 42 H 3.390749 7.979079 4.876938 6.933497 6.066671 43 H 2.136507 7.995576 4.120280 6.556898 4.579148 44 H 2.813146 5.156260 2.673821 3.644904 2.556494 45 H 4.109436 4.603039 3.785242 2.558526 3.022953 46 H 4.246894 7.426853 6.270559 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062229 7.887435 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712206 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764164 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804078 10.085919 7.324335 5.425831 42 H 11.096135 12.249477 13.922039 11.567602 9.485605 43 H 9.734721 11.177348 13.144216 11.543630 9.235731 44 H 6.030626 7.107227 9.061291 8.306282 6.113503 45 H 4.832588 5.528724 7.345065 6.678553 4.606696 46 H 5.807080 6.876327 8.453218 6.377308 4.041496 47 H 5.372215 6.965027 8.864998 7.545763 5.158418 48 H 6.703000 8.111940 9.924034 8.087212 5.702656 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410516 47 H 4.896105 6.869988 5.981361 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669486213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000021 0.000000717 0.000000365 2 9 0.000000322 0.000001110 0.000000659 3 9 -0.000000446 0.000000330 -0.000000113 4 8 -0.000000138 -0.000000035 -0.000000128 5 7 0.000000783 -0.000000230 0.000000352 6 7 0.000000640 -0.000000504 0.000000228 7 7 0.000001117 -0.000000520 0.000000339 8 7 -0.000000104 0.000000020 -0.000000048 9 7 -0.000000405 -0.000002068 -0.000001144 10 6 0.000000956 -0.000000820 0.000000204 11 6 0.000000793 -0.000000115 0.000000529 12 6 0.000000568 0.000000233 0.000000332 13 6 0.000000019 0.000000300 0.000000215 14 6 -0.000000174 0.000000616 0.000000150 15 6 -0.000000679 0.000000847 -0.000000013 16 6 -0.000000256 0.000000454 0.000000157 17 6 -0.000000014 0.000000287 0.000000067 18 6 -0.000000122 -0.000000033 -0.000000114 19 6 -0.000000322 -0.000001727 -0.000000934 20 6 -0.000000200 -0.000000459 -0.000000406 21 6 -0.000000048 -0.000000653 -0.000000298 22 6 -0.000000180 -0.000001023 -0.000000490 23 6 -0.000000270 -0.000001323 -0.000000754 24 6 -0.000000451 -0.000001123 -0.000000821 25 6 -0.000000426 -0.000000702 -0.000000570 26 6 0.000000004 0.000000509 0.000000225 27 6 -0.000000200 0.000000319 0.000000028 28 6 -0.000000294 0.000000569 0.000000026 29 6 -0.000000094 0.000000886 0.000000348 30 6 0.000000077 0.000001088 0.000000568 31 6 0.000000071 0.000000945 0.000000409 32 1 0.000001043 -0.000001147 0.000000111 33 1 0.000000935 0.000000206 0.000000631 34 1 -0.000000170 -0.000000139 -0.000000169 35 1 -0.000000029 0.000000950 0.000000399 36 1 -0.000000004 0.000000287 0.000000124 37 1 0.000000132 -0.000000482 -0.000000119 38 1 0.000000014 -0.000001183 -0.000000497 39 1 -0.000000608 -0.000001323 -0.000000957 40 1 -0.000000500 -0.000000606 -0.000000556 41 1 -0.000000337 0.000000039 -0.000000157 42 1 -0.000000157 0.000001042 0.000000373 43 1 0.000000206 0.000001388 0.000000729 44 1 0.000000644 0.000000458 0.000000627 45 1 0.000000537 0.000000054 0.000000321 46 1 -0.000000781 0.000000537 -0.000000228 47 1 -0.000000784 0.000001037 -0.000000016 48 1 -0.000000688 0.000000989 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000028 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= 2.96D-11 DEPred=-8.69D-12 R=-3.40D+00 Trust test=-3.40D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.63421061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 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 0.000018 0.000004 NO Predicted change in Energy=-6.055236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979444 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345362 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110920 11.214482 5.090747 6 7 0 2.125432 10.941166 5.939228 7 7 0 2.681435 12.650957 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199837 11.972366 10 6 0 3.039735 11.827366 5.584468 11 6 0 1.459935 12.231508 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379650 15 6 0 -1.369705 7.119356 3.455901 16 6 0 -1.475290 7.895659 5.810217 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681889 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110568 6.362937 10.063666 22 6 0 0.820036 5.787094 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265928 5.345725 9.012310 25 6 0 1.325507 5.920976 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302955 9.709537 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884335 6.085031 33 1 0 0.802081 12.631984 3.522958 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020662 6.776333 10.485662 38 1 0 0.630855 5.739827 11.979834 39 1 0 3.190892 4.948710 8.607877 40 1 0 1.514013 5.969834 7.105399 41 1 0 1.960968 8.672115 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087884 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265061 6.519397 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610106 2.852395 0.000000 6 N 5.938580 5.186282 6.195715 3.086688 1.350502 7 N 7.633001 5.326329 5.677801 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011315 10.179038 10 C 7.218845 5.844812 6.183274 4.074114 2.083198 11 C 6.596149 4.018793 5.280787 3.826967 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927500 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179311 20 C 3.982868 7.642691 9.472002 4.748935 6.060293 21 C 4.699279 8.734446 10.829093 6.071581 7.054038 22 C 6.073834 9.959768 11.624504 6.958521 7.964811 23 C 6.764682 10.225740 11.204225 6.763324 8.012096 24 C 6.297186 9.316373 9.898741 5.606877 7.152273 25 C 4.981852 7.997033 8.962358 4.469004 6.128712 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682702 32 H 8.006539 6.919789 6.823522 4.796577 3.125392 33 H 6.777106 3.412559 5.102258 4.320581 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851023 37 H 4.423466 8.746248 11.360597 6.574181 7.303829 38 H 6.770122 10.822109 12.673296 7.979552 8.812595 39 H 7.122450 9.755127 9.735629 5.795057 7.480400 40 H 4.926396 7.377030 7.952518 3.622047 5.632729 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150812 2.316420 6.159255 3.361929 2.072212 45 H 3.497262 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463547 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194380 11.289716 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975585 0.000000 11 C 2.203547 1.322380 5.676522 11.356712 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038449 8.044367 2.306736 7.760535 7.354148 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261062 10.413452 6.486665 1.163211 9.126786 20 C 5.643295 7.882909 2.462904 5.393125 6.869457 21 C 6.555217 8.806965 3.732660 4.832392 7.736124 22 C 7.280494 9.532288 4.877857 3.510303 8.354865 23 C 7.206974 9.422740 5.089866 2.592215 8.190844 24 C 6.385337 8.562232 4.252119 3.510843 7.372960 25 C 5.552231 7.754780 2.871217 4.833503 6.672265 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509089 4.787841 28 C 5.483451 5.080324 6.531408 12.822022 5.635272 29 C 6.176061 5.530507 7.208081 13.915275 6.306242 30 C 5.916405 5.428753 6.690540 13.790251 6.208800 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683263 1.081943 33 H 3.232411 2.149312 6.169839 12.299594 3.147114 34 H 3.262024 5.057119 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932520 3.350790 7.717420 8.207713 37 H 6.921980 9.124869 4.073552 5.635897 8.125359 38 H 8.110278 10.341115 5.835952 3.493201 9.152133 39 H 6.645782 8.713422 4.891960 3.494518 7.515301 40 H 5.142755 7.242278 2.525486 5.647382 6.241133 41 H 4.189132 4.576778 4.923735 10.699352 4.595934 42 H 7.123954 6.257383 8.281095 14.916245 7.131936 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262762 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985258 2.990134 9.638227 6.683540 47 H 6.642760 7.932544 3.470415 10.546410 7.752802 48 H 6.086723 6.954827 4.179228 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214531 4.789568 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394236 8.972028 8.928024 8.919940 9.263371 20 C 7.400215 5.369014 5.282798 4.933538 5.478286 21 C 8.386834 6.411898 6.528332 6.146302 6.769059 22 C 9.268965 7.492013 7.594919 7.344601 7.885189 23 C 9.275347 7.683392 7.629001 7.543365 7.934267 24 C 8.393051 6.839680 6.597897 6.599036 6.872937 25 C 7.414568 5.641186 5.342683 5.237063 5.562506 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747487 5.877017 4.951739 5.671662 37 H 8.625704 6.564947 6.820688 6.312893 7.046775 38 H 10.104069 8.352773 8.556474 8.275314 8.863564 39 H 8.645929 7.296840 6.939025 7.074729 7.214819 40 H 6.869161 5.155129 4.627046 4.613642 4.791249 41 H 4.047173 3.828713 2.726224 3.862669 3.817600 42 H 5.547979 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091291 4.227324 2.788577 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486912 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491721 7.770021 32 H 6.777427 7.956293 7.073803 8.928100 7.173416 33 H 5.731557 7.623400 7.225591 11.307020 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829012 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139734 5.008937 9.885368 6.130797 45 H 2.556608 3.927219 3.540230 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083957 47 H 2.690426 4.482099 4.395358 9.435851 5.582046 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077376 9.031161 7.922444 6.712286 27 C 8.698166 9.605363 9.359122 8.136814 7.052806 28 C 10.081416 10.988584 10.717536 9.473044 8.413667 29 C 10.846764 11.853611 11.708623 10.518436 9.377625 30 C 10.332334 11.439336 11.457360 10.361727 9.131682 31 C 8.978980 10.109985 10.189820 9.146866 7.884985 32 H 7.949174 8.401124 8.133642 7.370196 6.859666 33 H 9.105753 10.072912 10.137734 9.239339 8.180758 34 H 5.103193 5.998815 5.846317 4.729866 3.535683 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247644 9.040211 8.662875 7.388800 6.406118 42 H 11.923830 12.919573 12.745510 11.534616 10.415801 43 H 11.065131 12.224331 12.325102 11.275020 10.012258 44 H 7.095295 8.254027 8.567335 7.791136 6.554767 45 H 5.426164 6.526802 6.825727 6.107315 4.917473 46 H 6.440710 7.428298 7.307536 6.150624 4.920052 47 H 6.779492 7.936280 8.091796 7.127103 5.814748 48 H 7.831961 8.934998 8.935015 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616326 6.436191 7.197887 7.207485 33 H 3.174470 3.708086 4.121966 4.109845 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340730 9.143896 10.514519 11.166444 10.527524 38 H 10.055701 10.629355 12.014943 12.850705 12.390320 39 H 8.144595 8.173935 9.455448 10.593018 10.578310 40 H 5.893393 6.117256 7.455114 8.467754 8.313737 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007327 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990952 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761012 8.544527 5.215983 5.207847 37 H 9.150444 8.404550 9.278485 5.631542 6.818162 38 H 11.044734 9.156208 10.910998 7.022300 8.942664 39 H 9.441112 7.424138 9.518168 5.019128 8.084070 40 H 7.126780 6.495293 7.597695 2.752107 5.630493 41 H 3.369654 5.280616 4.270411 3.172604 4.523829 42 H 3.390749 7.979087 4.876927 6.933497 6.066673 43 H 2.136507 7.995583 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426851 6.270549 2.645873 3.063030 47 H 4.426081 8.601689 6.839898 3.874086 2.512167 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312203 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804091 10.085928 7.324315 5.425807 42 H 11.096136 12.249493 13.922049 11.567584 9.485586 43 H 9.734724 11.177365 13.144228 11.543614 9.235715 44 H 6.030636 7.107258 9.061311 8.306256 6.113474 45 H 4.832596 5.528758 7.345086 6.678525 4.606661 46 H 5.807077 6.876323 8.453216 6.377322 4.041514 47 H 5.372208 6.965014 8.864990 7.545781 5.158441 48 H 6.702997 8.111937 9.924033 8.087222 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671655452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000013 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1363 253. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000719 0.000000285 2 9 0.000000321 0.000001096 0.000000680 3 9 -0.000000454 0.000000346 -0.000000122 4 8 -0.000000156 -0.000000059 -0.000000091 5 7 0.000000561 -0.000000048 0.000000286 6 7 0.000000925 -0.000000714 0.000000260 7 7 0.000000910 -0.000000580 0.000000465 8 7 -0.000000205 0.000000076 -0.000000134 9 7 -0.000000438 -0.000002042 -0.000001171 10 6 0.000000946 -0.000000688 0.000000157 11 6 0.000001119 -0.000000041 0.000000410 12 6 0.000000411 0.000000087 0.000000394 13 6 0.000000057 0.000000333 0.000000119 14 6 -0.000000190 0.000000666 0.000000221 15 6 -0.000000627 0.000000802 -0.000000031 16 6 -0.000000176 0.000000511 0.000000038 17 6 -0.000000035 0.000000284 0.000000107 18 6 -0.000000172 -0.000000094 0.000000025 19 6 -0.000000255 -0.000001795 -0.000000876 20 6 -0.000000185 -0.000000484 -0.000000279 21 6 -0.000000030 -0.000000630 -0.000000337 22 6 -0.000000124 -0.000001021 -0.000000512 23 6 -0.000000386 -0.000001253 -0.000000793 24 6 -0.000000452 -0.000001148 -0.000000833 25 6 -0.000000403 -0.000000748 -0.000000546 26 6 -0.000000025 0.000000546 0.000000199 27 6 -0.000000230 0.000000359 0.000000013 28 6 -0.000000241 0.000000500 0.000000119 29 6 -0.000000122 0.000000912 0.000000309 30 6 0.000000073 0.000001105 0.000000508 31 6 0.000000143 0.000000895 0.000000524 32 1 0.000000997 -0.000001146 0.000000107 33 1 0.000000913 0.000000168 0.000000653 34 1 -0.000000171 -0.000000135 -0.000000152 35 1 -0.000000029 0.000000931 0.000000391 36 1 0.000000047 0.000000277 0.000000146 37 1 0.000000141 -0.000000437 -0.000000127 38 1 0.000000042 -0.000001167 -0.000000492 39 1 -0.000000615 -0.000001357 -0.000000946 40 1 -0.000000527 -0.000000620 -0.000000588 41 1 -0.000000340 0.000000059 -0.000000190 42 1 -0.000000156 0.000001045 0.000000358 43 1 0.000000192 0.000001394 0.000000726 44 1 0.000000653 0.000000478 0.000000563 45 1 0.000000533 0.000000051 0.000000374 46 1 -0.000000811 0.000000538 -0.000000244 47 1 -0.000000795 0.000001041 -0.000000012 48 1 -0.000000690 0.000000992 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000034 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= -6.41D-11 DEPred=-6.06D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.25506161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-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 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 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0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-8.269116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979450 6.699204 2 9 0 -1.993401 10.817128 2.790041 3 9 0 2.391263 9.345373 -0.041541 4 8 0 1.083788 8.428270 4.480476 5 7 0 1.110912 11.214487 5.090747 6 7 0 2.125430 10.941172 5.939221 7 7 0 2.681414 12.650979 4.565658 8 7 0 -0.489312 7.380100 6.492296 9 7 0 3.766262 4.199818 11.972365 10 6 0 3.039724 11.827383 5.584464 11 6 0 1.459916 12.231522 4.281599 12 6 0 -0.109712 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344481 4.379647 15 6 0 -1.369694 7.119350 3.455900 16 6 0 -1.475287 7.895655 5.810215 17 6 0 -2.183641 7.277665 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981160 4.681874 11.262225 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110551 6.362969 10.063670 22 6 0 0.820050 5.787121 10.912869 23 6 0 2.016336 5.273735 10.389947 24 6 0 2.265909 5.345683 9.012304 25 6 0 1.325490 5.920938 8.171952 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188316 9.284865 1.974578 28 6 0 1.302961 9.709543 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997218 11.884356 6.085024 33 1 0 0.802056 12.631999 3.522971 34 1 0 0.898582 7.980669 5.330049 35 1 0 -2.210881 8.979386 4.143952 36 1 0 -2.733835 7.070021 8.960851 37 1 0 -1.020630 6.776395 10.485668 38 1 0 0.630882 5.739881 11.979841 39 1 0 3.190859 4.948639 8.607868 40 1 0 1.513984 5.969772 7.105390 41 1 0 1.960975 8.672123 2.421676 42 1 0 0.462189 10.806229 -0.986529 43 1 0 -1.566010 11.471821 0.357067 44 1 0 -0.941694 11.087877 4.836113 45 1 0 -0.251799 10.115163 6.146515 46 1 0 -0.489967 6.497023 3.635542 47 1 0 -2.265050 6.519389 3.637530 48 1 0 -1.371429 7.427332 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927362 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639042 4.246564 4.795749 0.000000 5 N 5.446974 3.884314 5.610104 2.852398 0.000000 6 N 5.938575 5.186278 6.195704 3.086686 1.350502 7 N 7.632990 5.326322 5.677808 4.515632 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141585 9.011318 10.179053 10 C 7.218839 5.844806 6.183268 4.074119 2.083198 11 C 6.596136 4.018788 5.280796 3.826977 1.345691 12 C 4.088688 3.015402 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715550 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233780 7.162049 2.932703 4.268572 17 C 1.714640 6.346352 9.526146 4.977152 5.927493 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582983 12.242194 7.976692 9.179325 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699280 8.734434 10.829086 6.071571 7.054018 22 C 6.073835 9.959759 11.624498 6.958513 7.964798 23 C 6.764681 10.225741 11.204229 6.763326 8.012107 24 C 6.297184 9.316383 9.898754 5.606890 7.152307 25 C 4.981850 7.997042 8.962371 4.469019 6.128747 26 C 5.267949 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611384 1.354436 4.068841 3.688089 3.682698 32 H 8.006534 6.919783 6.823513 4.796580 3.125392 33 H 6.777090 3.412553 5.102277 4.320593 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257269 10.605985 6.040931 6.851014 37 H 4.423468 8.746227 11.360581 6.574161 7.303788 38 H 6.770124 10.822095 12.673284 7.979538 8.812569 39 H 7.122448 9.755144 9.735651 5.795080 7.480453 40 H 4.926392 7.377049 7.952542 3.622079 5.632788 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374135 2.555514 4.510065 5.769501 5.444250 44 H 4.150796 2.316420 6.159256 3.361929 2.072212 45 H 3.497251 3.846017 6.772768 2.721228 2.044539 46 H 4.208534 4.651720 5.471336 2.630653 5.189885 47 H 3.463557 4.388917 6.572898 3.945769 5.962625 48 H 4.611349 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445743 0.000000 9 N 9.194401 11.289744 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975613 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376461 10.049193 3.473856 13 C 3.298016 4.422621 2.970500 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051341 5.733582 15 C 5.743614 6.945643 3.172186 10.364935 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038447 8.044360 2.306736 7.760533 7.354145 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261081 10.413477 6.486665 1.163211 9.126812 20 C 5.643304 7.882918 2.462904 5.393125 6.869468 21 C 6.555200 8.806945 3.732657 4.832392 7.736106 22 C 7.280483 9.532277 4.877855 3.510303 8.354855 23 C 7.206991 9.422760 5.089865 2.592215 8.190866 24 C 6.385380 8.562281 4.252121 3.510843 7.373012 25 C 5.552274 7.754827 2.871220 4.833503 6.672314 26 C 4.023633 4.382612 4.427037 11.345406 4.659527 27 C 4.397718 4.502639 5.181925 11.509093 4.787837 28 C 5.483441 5.080328 6.531409 12.822026 5.635266 29 C 6.176052 5.530506 7.208082 13.915279 6.306234 30 C 5.916398 5.428749 6.690540 13.790254 6.208793 31 C 4.909155 4.873854 5.366007 12.571997 5.434678 32 H 2.101058 2.151168 6.370491 9.683297 1.081943 33 H 3.232411 2.149312 6.169844 12.299611 3.147114 34 H 3.262027 5.057131 1.907289 8.163258 4.409809 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908583 8.932510 3.350790 7.717417 8.207708 37 H 6.921940 9.124823 4.073546 5.635898 8.125316 38 H 8.110253 10.341087 5.835949 3.493201 9.152106 39 H 6.645846 8.713498 4.891964 3.494518 7.515379 40 H 5.142824 7.242352 2.525491 5.647383 6.241210 41 H 4.189123 4.576788 4.923737 10.699356 4.595933 42 H 7.123945 6.257383 8.281096 14.916249 7.131928 43 H 6.713327 6.094527 7.452685 14.704771 6.976023 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767047 9.223700 3.752562 46 H 5.647805 6.985266 2.990129 9.638218 6.683543 47 H 6.642760 7.932548 3.470412 10.546402 7.752804 48 H 6.086719 6.954831 4.179225 11.326930 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214521 4.789559 4.817722 3.915582 4.672543 18 C 6.681032 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972033 8.928027 8.919939 9.263365 20 C 7.400220 5.369014 5.282798 4.933537 5.478284 21 C 8.386813 6.411880 6.528322 6.146299 6.769061 22 C 9.268952 7.491999 7.594911 7.344598 7.885189 23 C 9.275361 7.683396 7.629003 7.543364 7.934261 24 C 8.393091 6.839701 6.597909 6.599037 6.872927 25 C 7.414607 5.641208 5.342697 5.237065 5.562496 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534612 3.622776 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090102 4.354547 5.125932 5.093430 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601441 4.874308 5.925394 34 H 4.414079 2.665862 1.923668 2.470437 3.065841 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131669 5.747477 5.877014 4.951739 5.671667 37 H 8.625659 6.564911 6.820668 6.312887 7.046780 38 H 10.104041 8.352750 8.556460 8.275310 8.863567 39 H 8.645991 7.296873 6.939045 7.074733 7.214805 40 H 6.869224 5.155170 4.627072 4.613647 4.791232 41 H 4.047185 3.828713 2.726225 3.862670 3.817601 42 H 5.547981 6.138403 5.438438 6.176504 6.056736 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178994 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290470 6.763031 27 C 4.872042 7.236138 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967941 12.730929 9.097447 31 C 4.534335 6.862808 6.616150 11.491724 7.770021 32 H 6.777431 7.956292 7.073810 8.928132 7.173430 33 H 5.731555 7.623387 7.225589 11.307035 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829008 2.741445 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408062 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035270 2.687833 4.592447 2.152612 41 H 4.888047 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629651 13.924257 10.616625 43 H 6.521811 8.787462 8.671935 13.627275 9.876284 44 H 3.379922 5.139722 5.008931 9.885372 6.130794 45 H 2.556606 3.927209 3.540225 8.132844 4.485807 46 H 2.766990 4.796162 4.187602 8.573785 5.083953 47 H 2.690427 4.482107 4.395359 9.435845 5.582044 48 H 3.436362 5.706855 5.403198 10.241519 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036410 9.077368 9.031163 7.922456 6.712299 27 C 8.698158 9.605356 9.359124 8.136826 7.052820 28 C 10.081408 10.988578 10.717538 9.473056 8.413679 29 C 10.846755 11.853604 11.708625 10.518448 9.377637 30 C 10.332324 11.439328 11.457362 10.361738 9.131693 31 C 8.978970 10.109977 10.189821 9.146877 7.884996 32 H 7.949159 8.401116 8.133669 7.370254 6.859720 33 H 9.105732 10.072898 10.137746 9.239375 8.180792 34 H 5.103183 5.998808 5.846318 4.729877 3.535698 35 H 6.804417 8.074363 8.403194 7.546277 6.171290 36 H 2.932192 4.252799 5.275707 5.288991 4.291954 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247636 9.040205 8.662878 7.388814 6.406133 42 H 11.923821 12.919566 12.745512 11.534628 10.415812 43 H 11.065121 12.224322 12.325103 11.275030 10.012268 44 H 7.095274 8.254012 8.567338 7.791154 6.554785 45 H 5.426143 6.526786 6.825729 6.107335 4.917495 46 H 6.440711 7.428297 7.307529 6.150610 4.920038 47 H 6.779500 7.936285 8.091790 7.127087 5.814732 48 H 7.831961 8.934996 8.935009 7.822207 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627690 5.616320 6.436182 7.197877 7.207476 33 H 3.174480 3.708102 4.121983 4.109857 3.623782 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340710 9.143879 10.514502 11.166426 10.527504 38 H 10.055687 10.629343 12.014931 12.850692 12.390307 39 H 8.144616 8.173957 9.455469 10.593038 10.578329 40 H 5.893417 6.117281 7.455138 8.467775 8.313758 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653423 4.731946 5.436460 5.219785 47 H 4.007328 4.726415 5.637025 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471665 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040864 4.990963 0.000000 35 H 2.835395 7.123701 4.775457 3.474625 0.000000 36 H 7.860972 8.761009 8.544511 5.215981 5.207847 37 H 9.150424 8.404508 9.278440 5.631524 6.818155 38 H 11.044721 9.156182 10.910970 7.022288 8.942660 39 H 9.441130 7.424226 9.518224 5.019148 8.084075 40 H 7.126801 6.495376 7.597752 2.752138 5.630499 41 H 3.369654 5.280611 4.270429 3.172605 4.523830 42 H 3.390749 7.979076 4.876938 6.933497 6.066671 43 H 2.136507 7.995573 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603039 3.785242 2.558526 3.022954 46 H 4.246895 7.426854 6.270560 2.645870 3.063030 47 H 4.426082 8.601692 6.839902 3.874084 2.512167 48 H 3.062230 7.887434 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712207 2.456503 0.000000 39 H 6.302925 4.960189 4.306942 0.000000 40 H 4.764163 4.301302 4.959133 2.472259 0.000000 41 H 8.207849 8.804075 10.085917 7.324338 5.425835 42 H 11.096135 12.249475 13.922037 11.567604 9.485607 43 H 9.734720 11.177345 13.144214 11.543632 9.235734 44 H 6.030622 7.107221 9.061287 8.306286 6.113508 45 H 4.832586 5.528719 7.345061 6.678557 4.606702 46 H 5.807081 6.876328 8.453218 6.377304 4.041492 47 H 5.372216 6.965029 8.865000 7.545758 5.158414 48 H 6.703001 8.111940 9.924034 8.087209 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824704 48 H 3.557334 5.128210 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669114804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3119 1485. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000019 0.000000723 0.000000369 2 9 0.000000320 0.000001111 0.000000662 3 9 -0.000000446 0.000000329 -0.000000113 4 8 -0.000000140 -0.000000036 -0.000000123 5 7 0.000000814 -0.000000259 0.000000395 6 7 0.000000592 -0.000000468 0.000000157 7 7 0.000001183 -0.000000480 0.000000338 8 7 -0.000000120 0.000000023 -0.000000035 9 7 -0.000000402 -0.000002069 -0.000001141 10 6 0.000000950 -0.000000857 0.000000240 11 6 0.000000722 -0.000000175 0.000000546 12 6 0.000000599 0.000000266 0.000000339 13 6 0.000000017 0.000000312 0.000000221 14 6 -0.000000177 0.000000623 0.000000140 15 6 -0.000000676 0.000000844 -0.000000015 16 6 -0.000000197 0.000000425 0.000000198 17 6 -0.000000014 0.000000283 0.000000076 18 6 -0.000000111 -0.000000014 -0.000000186 19 6 -0.000000393 -0.000001685 -0.000000998 20 6 -0.000000190 -0.000000466 -0.000000392 21 6 -0.000000041 -0.000000657 -0.000000305 22 6 -0.000000122 -0.000001052 -0.000000498 23 6 -0.000000263 -0.000001326 -0.000000748 24 6 -0.000000452 -0.000001130 -0.000000762 25 6 -0.000000427 -0.000000702 -0.000000562 26 6 -0.000000010 0.000000511 0.000000229 27 6 -0.000000201 0.000000319 0.000000029 28 6 -0.000000295 0.000000572 0.000000019 29 6 -0.000000102 0.000000887 0.000000354 30 6 0.000000083 0.000001085 0.000000565 31 6 0.000000083 0.000000938 0.000000404 32 1 0.000001054 -0.000001142 0.000000112 33 1 0.000000924 0.000000220 0.000000610 34 1 -0.000000172 -0.000000138 -0.000000173 35 1 -0.000000033 0.000000951 0.000000396 36 1 -0.000000006 0.000000288 0.000000125 37 1 0.000000127 -0.000000483 -0.000000116 38 1 0.000000014 -0.000001186 -0.000000503 39 1 -0.000000613 -0.000001318 -0.000000953 40 1 -0.000000500 -0.000000604 -0.000000551 41 1 -0.000000335 0.000000037 -0.000000157 42 1 -0.000000157 0.000001040 0.000000374 43 1 0.000000208 0.000001387 0.000000730 44 1 0.000000644 0.000000454 0.000000625 45 1 0.000000537 0.000000054 0.000000305 46 1 -0.000000782 0.000000537 -0.000000227 47 1 -0.000000787 0.000001036 -0.000000016 48 1 -0.000000688 0.000000990 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000032 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= 9.09D-13 DEPred=-8.27D-12 R=-1.10D-01 Trust test=-1.10D-01 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.15973963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425223D-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 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00001 -0.00001 -1.55477 D15 2.58225 -0.00000 0.00000 -0.00001 -0.00001 2.58224 D16 0.54377 -0.00000 0.00000 -0.00001 -0.00001 0.54376 D17 1.55441 -0.00000 0.00000 -0.00001 -0.00001 1.55440 D18 -0.59176 -0.00000 0.00000 -0.00001 -0.00001 -0.59177 D19 -2.63024 -0.00000 0.00000 -0.00001 -0.00001 -2.63025 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 0.00000 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0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-8.091371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125431 10.941166 5.939228 7 7 0 2.681435 12.650957 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199837 11.972366 10 6 0 3.039734 11.827366 5.584468 11 6 0 1.459935 12.231508 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379649 15 6 0 -1.369704 7.119356 3.455901 16 6 0 -1.475290 7.895659 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262226 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110568 6.362937 10.063666 22 6 0 0.820036 5.787094 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265928 5.345725 9.012310 25 6 0 1.325506 5.920975 8.171957 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302955 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884336 6.085032 33 1 0 0.802081 12.631984 3.522958 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070011 8.960848 37 1 0 -1.020661 6.776334 10.485662 38 1 0 0.630856 5.739828 11.979834 39 1 0 3.190892 4.948709 8.607877 40 1 0 1.514013 5.969833 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087884 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265060 6.519397 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610106 2.852394 0.000000 6 N 5.938579 5.186283 6.195715 3.086688 1.350502 7 N 7.633001 5.326329 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011315 10.179038 10 C 7.218845 5.844812 6.183274 4.074114 2.083198 11 C 6.596148 4.018793 5.280787 3.826966 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179311 20 C 3.982868 7.642691 9.472002 4.748935 6.060293 21 C 4.699279 8.734446 10.829093 6.071581 7.054037 22 C 6.073834 9.959768 11.624504 6.958520 7.964810 23 C 6.764682 10.225740 11.204225 6.763324 8.012096 24 C 6.297186 9.316373 9.898741 5.606877 7.152273 25 C 4.981852 7.997033 8.962358 4.469004 6.128713 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068842 3.688089 3.682702 32 H 8.006538 6.919789 6.823523 4.796577 3.125392 33 H 6.777106 3.412559 5.102257 4.320580 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746248 11.360596 6.574181 7.303828 38 H 6.770122 10.822109 12.673296 7.979552 8.812594 39 H 7.122450 9.755127 9.735629 5.795057 7.480401 40 H 4.926396 7.377031 7.952518 3.622047 5.632730 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150811 2.316421 6.159255 3.361929 2.072212 45 H 3.497261 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463547 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194380 11.289716 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975585 0.000000 11 C 2.203547 1.322380 5.676522 11.356712 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038449 8.044367 2.306736 7.760535 7.354148 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261062 10.413452 6.486665 1.163211 9.126786 20 C 5.643295 7.882909 2.462904 5.393126 6.869456 21 C 6.555216 8.806964 3.732660 4.832392 7.736123 22 C 7.280493 9.532288 4.877857 3.510303 8.354864 23 C 7.206974 9.422739 5.089866 2.592215 8.190844 24 C 6.385337 8.562232 4.252119 3.510844 7.372960 25 C 5.552232 7.754781 2.871217 4.833503 6.672265 26 C 4.023639 4.382610 4.427036 11.345403 4.659531 27 C 4.397727 4.502633 5.181923 11.509089 4.787841 28 C 5.483452 5.080324 6.531408 12.822022 5.635272 29 C 6.176062 5.530507 7.208081 13.915275 6.306242 30 C 5.916406 5.428753 6.690540 13.790251 6.208800 31 C 4.909162 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370479 9.683263 1.081943 33 H 3.232411 2.149312 6.169839 12.299594 3.147114 34 H 3.262024 5.057119 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932519 3.350790 7.717420 8.207712 37 H 6.921979 9.124868 4.073552 5.635897 8.125358 38 H 8.110277 10.341115 5.835952 3.493201 9.152132 39 H 6.645783 8.713423 4.891961 3.494518 7.515302 40 H 5.142756 7.242278 2.525486 5.647382 6.241133 41 H 4.189132 4.576778 4.923734 10.699352 4.595934 42 H 7.123955 6.257383 8.281095 14.916245 7.131936 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985257 2.990133 9.638226 6.683539 47 H 6.642760 7.932544 3.470415 10.546410 7.752802 48 H 6.086723 6.954826 4.179228 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789567 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394236 8.972028 8.928024 8.919940 9.263371 20 C 7.400215 5.369014 5.282797 4.933538 5.478286 21 C 8.386833 6.411898 6.528332 6.146302 6.769059 22 C 9.268965 7.492013 7.594919 7.344600 7.885188 23 C 9.275347 7.683392 7.629001 7.543365 7.934267 24 C 8.393051 6.839680 6.597897 6.599035 6.872937 25 C 7.414569 5.641186 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874307 5.925387 34 H 4.414069 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747486 5.877017 4.951739 5.671662 37 H 8.625703 6.564947 6.820688 6.312893 7.046775 38 H 10.104068 8.352773 8.556473 8.275314 8.863564 39 H 8.645930 7.296840 6.939025 7.074729 7.214818 40 H 6.869161 5.155130 4.627046 4.613642 4.791248 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486911 3.718375 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745298 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956292 7.073802 8.928100 7.173415 33 H 5.731557 7.623399 7.225591 11.307020 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829012 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675958 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139734 5.008937 9.885368 6.130797 45 H 2.556608 3.927218 3.540230 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582045 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922444 6.712286 27 C 8.698166 9.605363 9.359122 8.136813 7.052806 28 C 10.081416 10.988584 10.717536 9.473044 8.413667 29 C 10.846764 11.853610 11.708623 10.518436 9.377625 30 C 10.332334 11.439336 11.457360 10.361727 9.131682 31 C 8.978980 10.109985 10.189819 9.146866 7.884985 32 H 7.949173 8.401123 8.133642 7.370196 6.859666 33 H 9.105753 10.072912 10.137734 9.239339 8.180758 34 H 5.103192 5.998815 5.846317 4.729866 3.535683 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040211 8.662874 7.388800 6.406118 42 H 11.923830 12.919573 12.745509 11.534616 10.415801 43 H 11.065131 12.224331 12.325102 11.275020 10.012258 44 H 7.095294 8.254027 8.567335 7.791137 6.554767 45 H 5.426163 6.526801 6.825727 6.107315 4.917474 46 H 6.440710 7.428297 7.307536 6.150623 4.920051 47 H 6.779492 7.936280 8.091795 7.127102 5.814747 48 H 7.831961 8.934998 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616327 6.436191 7.197888 7.207485 33 H 3.174469 3.708085 4.121966 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340729 9.143896 10.514519 11.166444 10.527524 38 H 10.055700 10.629355 12.014943 12.850705 12.390320 39 H 8.144596 8.173935 9.455448 10.593018 10.578310 40 H 5.893394 6.117256 7.455114 8.467754 8.313738 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990952 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860975 8.761011 8.544527 5.215982 5.207847 37 H 9.150444 8.404548 9.278484 5.631541 6.818162 38 H 11.044734 9.156207 10.910998 7.022300 8.942664 39 H 9.441112 7.424139 9.518168 5.019128 8.084070 40 H 7.126780 6.495294 7.597696 2.752107 5.630493 41 H 3.369654 5.280616 4.270410 3.172604 4.523829 42 H 3.390749 7.979087 4.876926 6.933497 6.066673 43 H 2.136507 7.995583 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426850 6.270549 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804091 10.085928 7.324315 5.425807 42 H 11.096136 12.249492 13.922049 11.567584 9.485587 43 H 9.734724 11.177365 13.144228 11.543614 9.235715 44 H 6.030635 7.107258 9.061311 8.306256 6.113474 45 H 4.832596 5.528757 7.345086 6.678525 4.606662 46 H 5.807077 6.876323 8.453216 6.377321 4.041513 47 H 5.372208 6.965014 8.864990 7.545780 5.158440 48 H 6.702997 8.111937 9.924033 8.087221 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671776577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000014 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1013. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2441 612. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000010 0.000000737 0.000000264 2 9 0.000000321 0.000001097 0.000000679 3 9 -0.000000454 0.000000346 -0.000000125 4 8 -0.000000173 -0.000000054 -0.000000091 5 7 0.000000679 -0.000000016 0.000000324 6 7 0.000000851 -0.000000680 0.000000165 7 7 0.000000928 -0.000000474 0.000000375 8 7 -0.000000274 0.000000075 -0.000000070 9 7 -0.000000407 -0.000002060 -0.000001144 10 6 0.000000934 -0.000000814 0.000000281 11 6 0.000001004 -0.000000138 0.000000427 12 6 0.000000433 0.000000119 0.000000409 13 6 0.000000071 0.000000355 0.000000112 14 6 -0.000000195 0.000000675 0.000000199 15 6 -0.000000616 0.000000789 -0.000000035 16 6 -0.000000079 0.000000483 0.000000063 17 6 0.000000002 0.000000265 0.000000135 18 6 -0.000000127 -0.000000075 -0.000000071 19 6 -0.000000368 -0.000001729 -0.000000976 20 6 -0.000000204 -0.000000483 -0.000000275 21 6 -0.000000018 -0.000000638 -0.000000325 22 6 -0.000000068 -0.000001049 -0.000000528 23 6 -0.000000350 -0.000001272 -0.000000760 24 6 -0.000000462 -0.000001148 -0.000000780 25 6 -0.000000386 -0.000000760 -0.000000533 26 6 -0.000000026 0.000000541 0.000000204 27 6 -0.000000241 0.000000363 0.000000021 28 6 -0.000000231 0.000000488 0.000000132 29 6 -0.000000129 0.000000919 0.000000303 30 6 0.000000070 0.000001109 0.000000503 31 6 0.000000155 0.000000883 0.000000537 32 1 0.000001027 -0.000001127 0.000000107 33 1 0.000000936 0.000000168 0.000000656 34 1 -0.000000167 -0.000000136 -0.000000154 35 1 -0.000000040 0.000000933 0.000000389 36 1 0.000000040 0.000000274 0.000000155 37 1 0.000000127 -0.000000441 -0.000000127 38 1 0.000000031 -0.000001171 -0.000000509 39 1 -0.000000626 -0.000001339 -0.000000946 40 1 -0.000000527 -0.000000609 -0.000000588 41 1 -0.000000341 0.000000060 -0.000000197 42 1 -0.000000155 0.000001044 0.000000356 43 1 0.000000192 0.000001395 0.000000727 44 1 0.000000652 0.000000469 0.000000558 45 1 0.000000529 0.000000050 0.000000362 46 1 -0.000000818 0.000000541 -0.000000244 47 1 -0.000000801 0.000001041 -0.000000008 48 1 -0.000000691 0.000000995 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000023 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= 4.87D-11 DEPred=-8.09D-12 R=-6.01D+00 Trust test=-6.01D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-9.54380186D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.129409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699205 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391260 9.345368 -0.041543 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110915 11.214486 5.090747 6 7 0 2.125431 10.941171 5.939222 7 7 0 2.681421 12.650972 4.565655 8 7 0 -0.489313 7.380102 6.492298 9 7 0 3.766264 4.199823 11.972366 10 6 0 3.039728 11.827378 5.584464 11 6 0 1.459923 12.231518 4.281597 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344483 4.379648 15 6 0 -1.369697 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681878 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110558 6.362956 10.063669 22 6 0 0.820044 5.787109 10.912868 23 6 0 2.016337 5.273737 10.389948 24 6 0 2.265916 5.345699 9.012307 25 6 0 1.325497 5.920952 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974577 28 6 0 1.302959 9.709541 0.659564 29 6 0 0.339078 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997222 11.884351 6.085025 33 1 0 0.802064 12.631994 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979389 4.143954 36 1 0 -2.733837 7.070017 8.960850 37 1 0 -1.020643 6.776370 10.485666 38 1 0 0.630871 5.739858 11.979839 39 1 0 3.190872 4.948666 8.607873 40 1 0 1.513996 5.969796 7.105394 41 1 0 1.960972 8.672120 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 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6.346354 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179322 20 C 3.982868 7.642690 9.472004 4.748936 6.060297 21 C 4.699279 8.734439 10.829090 6.071575 7.054028 22 C 6.073834 9.959763 11.624502 6.958517 7.964805 23 C 6.764682 10.225741 11.204229 6.763326 8.012105 24 C 6.297185 9.316379 9.898751 5.606886 7.152295 25 C 4.981851 7.997039 8.962367 4.469013 6.128735 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155982 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006536 6.919785 6.823517 4.796579 3.125392 33 H 6.777095 3.412554 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851017 37 H 4.423467 8.746235 11.360588 6.574170 7.303805 38 H 6.770123 10.822100 12.673290 7.979545 8.812581 39 H 7.122448 9.755138 9.735644 5.795071 7.480435 40 H 4.926394 7.377042 7.952533 3.622067 5.632766 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150801 2.316419 6.159256 3.361929 2.072212 45 H 3.497255 3.846016 6.772768 2.721228 2.044539 46 H 4.208532 4.651719 5.471334 2.630653 5.189884 47 H 3.463553 4.388917 6.572897 3.945770 5.962625 48 H 4.611347 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452414 6.445741 0.000000 9 N 9.194396 11.289737 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975607 0.000000 11 C 2.203547 1.322380 5.676526 11.356728 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970500 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172187 10.364937 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991223 17 C 6.038449 8.044363 2.306736 7.760534 7.354147 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261077 10.413471 6.486665 1.163211 9.126806 20 C 5.643302 7.882917 2.462904 5.393125 6.869466 21 C 6.555209 8.806955 3.732658 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354862 23 C 7.206987 9.422755 5.089865 2.592215 8.190861 24 C 6.385365 8.562265 4.252121 3.510843 7.372995 25 C 5.552259 7.754811 2.871219 4.833503 6.672298 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635268 29 C 6.176055 5.530507 7.208082 13.915279 6.306237 30 C 5.916400 5.428750 6.690540 13.790254 6.208795 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151169 6.370488 9.683289 1.081943 33 H 3.232411 2.149312 6.169842 12.299608 3.147114 34 H 3.262027 5.057127 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932514 3.350790 7.717418 8.207710 37 H 6.921958 9.124843 4.073548 5.635898 8.125335 38 H 8.110266 10.341101 5.835950 3.493201 9.152120 39 H 6.645824 8.713471 4.891963 3.494518 7.515352 40 H 5.142798 7.242325 2.525489 5.647382 6.241182 41 H 4.189127 4.576786 4.923737 10.699356 4.595934 42 H 7.123948 6.257383 8.281096 14.916249 7.131931 43 H 6.713329 6.094529 7.452685 14.704771 6.976025 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647805 6.985264 2.990131 9.638220 6.683542 47 H 6.642760 7.932546 3.470413 10.546404 7.752803 48 H 6.086720 6.954829 4.179226 11.326932 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214525 4.789562 4.817723 3.915582 4.672541 18 C 6.681032 4.387795 4.270129 3.670766 4.346688 19 C 10.394250 8.972032 8.928027 8.919939 9.263367 20 C 7.400220 5.369015 5.282798 4.933538 5.478284 21 C 8.386823 6.411888 6.528326 6.146300 6.769060 22 C 9.268959 7.492006 7.594915 7.344599 7.885188 23 C 9.275358 7.683396 7.629003 7.543365 7.934263 24 C 8.393078 6.839693 6.597905 6.599037 6.872931 25 C 7.414594 5.641200 5.342692 5.237064 5.562499 26 C 3.319224 2.518462 1.525002 2.538021 2.997936 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372146 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414076 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131674 5.747481 5.877016 4.951739 5.671665 37 H 8.625678 6.564926 6.820677 6.312889 7.046778 38 H 10.104054 8.352760 8.556466 8.275312 8.863565 39 H 8.645969 7.296861 6.939038 7.074732 7.214810 40 H 6.869201 5.155154 4.627062 4.613645 4.791238 41 H 4.047181 3.828714 2.726224 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875443 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956294 7.073809 8.928125 7.173427 33 H 5.731556 7.623391 7.225590 11.307032 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139726 5.008933 9.885372 6.130795 45 H 2.556607 3.927213 3.540227 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395358 9.435846 5.582044 48 H 3.436362 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031163 7.922452 6.712295 27 C 8.698162 9.605360 9.359124 8.136822 7.052815 28 C 10.081412 10.988581 10.717539 9.473053 8.413675 29 C 10.846759 11.853607 11.708625 10.518444 9.377633 30 C 10.332328 11.439332 11.457362 10.361735 9.131689 31 C 8.978974 10.109980 10.189821 9.146873 7.884992 32 H 7.949168 8.401124 8.133663 7.370235 6.859702 33 H 9.105741 10.072905 10.137744 9.239363 8.180780 34 H 5.103187 5.998812 5.846318 4.729873 3.535693 35 H 6.804418 8.074364 8.403194 7.546276 6.171288 36 H 2.932190 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247640 9.040209 8.662878 7.388810 6.406128 42 H 11.923825 12.919569 12.745512 11.534624 10.415808 43 H 11.065125 12.224326 12.325103 11.275027 10.012265 44 H 7.095283 8.254019 8.567337 7.791148 6.554779 45 H 5.426152 6.526793 6.825729 6.107328 4.917487 46 H 6.440710 7.428296 7.307531 6.150615 4.920043 47 H 6.779496 7.936282 8.091791 7.127092 5.814737 48 H 7.831961 8.934996 8.935010 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197881 7.207479 33 H 3.174476 3.708097 4.121978 4.109853 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220696 37 H 8.340718 9.143886 10.514509 11.166433 10.527512 38 H 10.055693 10.629349 12.014937 12.850698 12.390313 39 H 8.144609 8.173949 9.455462 10.593031 10.578322 40 H 5.893408 6.117272 7.455129 8.467768 8.313750 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731945 5.436458 5.219784 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040861 4.990960 0.000000 35 H 2.835396 7.123701 4.775457 3.474625 0.000000 36 H 7.860973 8.761012 8.544517 5.215982 5.207847 37 H 9.150432 8.404527 9.278458 5.631532 6.818158 38 H 11.044727 9.156197 10.910983 7.022294 8.942662 39 H 9.441124 7.424196 9.518204 5.019141 8.084073 40 H 7.126793 6.495346 7.597731 2.752126 5.630497 41 H 3.369654 5.280613 4.270423 3.172605 4.523829 42 H 3.390749 7.979080 4.876935 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270557 2.645871 3.063030 47 H 4.426082 8.601691 6.839900 3.874084 2.512167 48 H 3.062229 7.887435 5.749508 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312212 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804082 10.085923 7.324330 5.425825 42 H 11.096135 12.249482 13.922043 11.567598 9.485600 43 H 9.734721 11.177353 13.144220 11.543626 9.235727 44 H 6.030627 7.107236 9.061297 8.306275 6.113495 45 H 4.832590 5.528735 7.345072 6.678545 4.606686 46 H 5.807079 6.876325 8.453217 6.377310 4.041500 47 H 5.372213 6.965023 8.864995 7.545766 5.158424 48 H 6.702999 8.111939 9.924033 8.087214 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390570 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981361 4.904993 4.824704 48 H 3.557333 5.128209 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669494714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000005 0.000000720 0.000000341 2 9 0.000000314 0.000001113 0.000000665 3 9 -0.000000452 0.000000334 -0.000000115 4 8 -0.000000137 -0.000000038 -0.000000132 5 7 0.000000749 -0.000000229 0.000000357 6 7 0.000000677 -0.000000504 0.000000182 7 7 0.000001117 -0.000000504 0.000000357 8 7 -0.000000157 0.000000054 -0.000000095 9 7 -0.000000386 -0.000002075 -0.000001127 10 6 0.000000954 -0.000000829 0.000000235 11 6 0.000000834 -0.000000132 0.000000535 12 6 0.000000533 0.000000217 0.000000356 13 6 0.000000015 0.000000323 0.000000193 14 6 -0.000000184 0.000000652 0.000000166 15 6 -0.000000657 0.000000826 -0.000000013 16 6 -0.000000158 0.000000423 0.000000160 17 6 -0.000000052 0.000000280 0.000000098 18 6 -0.000000131 -0.000000019 -0.000000152 19 6 -0.000000514 -0.000001621 -0.000001104 20 6 -0.000000190 -0.000000474 -0.000000358 21 6 -0.000000039 -0.000000665 -0.000000253 22 6 -0.000000020 -0.000001097 -0.000000543 23 6 -0.000000233 -0.000001341 -0.000000706 24 6 -0.000000463 -0.000001140 -0.000000662 25 6 -0.000000366 -0.000000735 -0.000000564 26 6 -0.000000013 0.000000517 0.000000237 27 6 -0.000000211 0.000000329 0.000000027 28 6 -0.000000273 0.000000548 0.000000049 29 6 -0.000000111 0.000000898 0.000000342 30 6 0.000000083 0.000001091 0.000000543 31 6 0.000000101 0.000000923 0.000000439 32 1 0.000001036 -0.000001139 0.000000102 33 1 0.000000918 0.000000203 0.000000612 34 1 -0.000000164 -0.000000144 -0.000000161 35 1 -0.000000036 0.000000942 0.000000396 36 1 0.000000010 0.000000286 0.000000132 37 1 0.000000117 -0.000000470 -0.000000124 38 1 0.000000005 -0.000001178 -0.000000521 39 1 -0.000000630 -0.000001307 -0.000000960 40 1 -0.000000511 -0.000000594 -0.000000575 41 1 -0.000000330 0.000000039 -0.000000167 42 1 -0.000000156 0.000001040 0.000000372 43 1 0.000000205 0.000001388 0.000000731 44 1 0.000000644 0.000000464 0.000000605 45 1 0.000000541 0.000000052 0.000000321 46 1 -0.000000793 0.000000539 -0.000000232 47 1 -0.000000791 0.000001040 -0.000000013 48 1 -0.000000689 0.000000994 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000608 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 0.000000029 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= 3.32D-11 DEPred=-3.13D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.73214161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 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0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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-0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-6.592212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699205 2 9 0 -1.993399 10.817137 2.790044 3 9 0 2.391252 9.345359 -0.041546 4 8 0 1.083784 8.428268 4.480475 5 7 0 1.110922 11.214482 5.090746 6 7 0 2.125433 10.941166 5.939228 7 7 0 2.681440 12.650953 4.565650 8 7 0 -0.489315 7.380107 6.492300 9 7 0 3.766271 4.199839 11.972367 10 6 0 3.039738 11.827363 5.584466 11 6 0 1.459939 12.231505 4.281591 12 6 0 -0.109707 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352520 8.344487 4.379650 15 6 0 -1.369706 7.119357 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681890 11.262227 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110573 6.362927 10.063666 22 6 0 0.820031 5.787084 10.912864 23 6 0 2.016340 5.273746 10.389949 24 6 0 2.265933 5.345737 9.012312 25 6 0 1.325511 5.920986 8.171960 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302953 9.709535 0.659562 29 6 0 0.339074 10.493222 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997230 11.884333 6.085030 33 1 0 0.802086 12.631981 3.522955 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979396 4.143959 36 1 0 -2.733842 7.070008 8.960848 37 1 0 -1.020671 6.776314 10.485660 38 1 0 0.630846 5.739810 11.979832 39 1 0 3.190901 4.948730 8.607881 40 1 0 1.514022 5.969852 7.105402 41 1 0 1.960966 8.672113 2.421672 42 1 0 0.462183 10.806224 -0.986531 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941686 11.087885 4.836112 45 1 0 -0.251796 10.115167 6.146514 46 1 0 -0.489980 6.497028 3.635540 47 1 0 -2.265063 6.519399 3.637534 48 1 0 -1.371445 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446986 3.884318 5.610106 2.852394 0.000000 6 N 5.938582 5.186283 6.195717 3.086689 1.350502 7 N 7.633004 5.326329 5.677800 4.515620 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179037 10 C 7.218848 5.844812 6.183275 4.074113 2.083198 11 C 6.596152 4.018793 5.280785 3.826965 1.345691 12 C 4.088701 3.015403 5.833692 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268573 17 C 1.714640 6.346359 9.526145 4.977155 5.927502 18 C 2.543228 6.358948 8.775520 4.072238 5.347597 19 C 8.188873 11.582981 12.242190 7.976690 9.179310 20 C 3.982868 7.642692 9.472002 4.748936 6.060294 21 C 4.699278 8.734449 10.829096 6.071585 7.054045 22 C 6.073834 9.959771 11.624507 6.958524 7.964817 23 C 6.764682 10.225740 11.204226 6.763325 8.012095 24 C 6.297187 9.316371 9.898739 5.606873 7.152265 25 C 4.981853 7.997030 8.962355 4.469000 6.128704 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611390 1.354436 4.068842 3.688089 3.682702 32 H 8.006541 6.919789 6.823524 4.796577 3.125392 33 H 6.777110 3.412558 5.102254 4.320578 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040934 6.851026 37 H 4.423466 8.746255 11.360602 6.574187 7.303843 38 H 6.770122 10.822113 12.673300 7.979557 8.812605 39 H 7.122450 9.755122 9.735624 5.795051 7.480387 40 H 4.926397 7.377025 7.952512 3.622038 5.632714 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444254 44 H 4.150815 2.316420 6.159255 3.361929 2.072212 45 H 3.497265 3.846016 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471330 2.630653 5.189883 47 H 3.463544 4.388917 6.572895 3.945770 5.962625 48 H 4.611342 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445733 0.000000 9 N 9.194379 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356711 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298019 4.422616 2.970499 10.011733 4.295823 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743616 6.945637 3.172190 10.364942 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991222 17 C 6.038452 8.044370 2.306736 7.760535 7.354151 18 C 5.252661 7.378512 1.378669 6.862472 6.560187 19 C 8.261061 10.413450 6.486665 1.163211 9.126784 20 C 5.643296 7.882910 2.462904 5.393125 6.869457 21 C 6.555225 8.806973 3.732661 4.832392 7.736133 22 C 7.280501 9.532296 4.877858 3.510302 8.354872 23 C 7.206973 9.422738 5.089866 2.592215 8.190843 24 C 6.385328 8.562221 4.252119 3.510843 7.372949 25 C 5.552222 7.754770 2.871217 4.833503 6.672255 26 C 4.023640 4.382609 4.427036 11.345403 4.659531 27 C 4.397729 4.502632 5.181923 11.509090 4.787842 28 C 5.483453 5.080323 6.531408 12.822022 5.635273 29 C 6.176063 5.530506 7.208081 13.915275 6.306243 30 C 5.916406 5.428752 6.690540 13.790251 6.208801 31 C 4.909162 4.873857 5.366007 12.571994 5.434685 32 H 2.101058 2.151169 6.370479 9.683260 1.081943 33 H 3.232411 2.149312 6.169838 12.299592 3.147114 34 H 3.262024 5.057117 1.907288 8.163256 4.409800 35 H 5.086765 6.131312 3.322083 10.947809 6.144511 36 H 6.908589 8.932524 3.350790 7.717421 8.207716 37 H 6.921995 9.124885 4.073553 5.635897 8.125375 38 H 8.110289 10.341128 5.835953 3.493201 9.152146 39 H 6.645767 8.713405 4.891959 3.494518 7.515283 40 H 5.142737 7.242259 2.525484 5.647382 6.241113 41 H 4.189134 4.576777 4.923734 10.699352 4.595935 42 H 7.123956 6.257383 8.281095 14.916245 7.131937 43 H 6.713335 6.094533 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767045 9.223694 3.752560 46 H 5.647807 6.985256 2.990135 9.638228 6.683539 47 H 6.642760 7.932543 3.470416 10.546411 7.752802 48 H 6.086724 6.954825 4.179228 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789570 4.817726 3.915581 4.672538 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394235 8.972027 8.928024 8.919940 9.263372 20 C 7.400215 5.369015 5.282798 4.933538 5.478286 21 C 8.386842 6.411905 6.528336 6.146303 6.769058 22 C 9.268972 7.492018 7.594922 7.344601 7.885188 23 C 9.275346 7.683392 7.629001 7.543365 7.934268 24 C 8.393043 6.839674 6.597893 6.599035 6.872940 25 C 7.414560 5.641180 5.342680 5.237062 5.562508 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622775 3.664310 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715286 5.090103 4.354547 5.125932 5.093427 30 C 4.372145 4.400193 3.851721 4.424444 4.634137 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601432 4.874306 5.925386 34 H 4.414067 2.665861 1.923667 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131685 5.747489 5.877018 4.951739 5.671660 37 H 8.625719 6.564958 6.820695 6.312895 7.046773 38 H 10.104080 8.352781 8.556478 8.275316 8.863563 39 H 8.645914 7.296830 6.939019 7.074728 7.214822 40 H 6.869144 5.155118 4.627038 4.613640 4.791253 41 H 4.047171 3.828714 2.726224 3.862669 3.817599 42 H 5.547977 6.138404 5.438438 6.176504 6.056733 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091289 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777427 7.956295 7.073804 8.928098 7.173416 33 H 5.731558 7.623403 7.225593 11.307019 8.092834 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379929 5.139737 5.008938 9.885368 6.130798 45 H 2.556608 3.927222 3.540231 8.132839 4.485809 46 H 2.766990 4.796157 4.187603 8.573794 5.083957 47 H 2.690425 4.482097 4.395357 9.435852 5.582046 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031161 7.922441 6.712283 27 C 8.698170 9.605366 9.359122 8.136811 7.052803 28 C 10.081419 10.988587 10.717536 9.473041 8.413664 29 C 10.846767 11.853614 11.708623 10.518434 9.377623 30 C 10.332337 11.439339 11.457360 10.361725 9.131679 31 C 8.978983 10.109988 10.189820 9.146863 7.884982 32 H 7.949183 8.401132 8.133641 7.370184 6.859655 33 H 9.105761 10.072919 10.137734 9.239331 8.180750 34 H 5.103196 5.998818 5.846317 4.729863 3.535680 35 H 6.804421 8.074366 8.403194 7.546273 6.171285 36 H 2.932185 4.252796 5.275710 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388797 6.406115 42 H 11.923833 12.919576 12.745510 11.534614 10.415798 43 H 11.065134 12.224333 12.325102 11.275018 10.012256 44 H 7.095301 8.254032 8.567335 7.791132 6.554762 45 H 5.426170 6.526807 6.825727 6.107309 4.917467 46 H 6.440709 7.428297 7.307537 6.150627 4.920055 47 H 6.779489 7.936278 8.091796 7.127106 5.814752 48 H 7.831960 8.934997 8.935015 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616328 6.436193 7.197889 7.207486 33 H 3.174467 3.708082 4.121962 4.109841 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340736 9.143902 10.514525 11.166450 10.527530 38 H 10.055705 10.629360 12.014948 12.850709 12.390325 39 H 8.144590 8.173929 9.455442 10.593013 10.578305 40 H 5.893387 6.117249 7.455108 8.467748 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637023 5.956951 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990950 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860976 8.761015 8.544531 5.215983 5.207847 37 H 9.150450 8.404567 9.278499 5.631547 6.818164 38 H 11.044739 9.156222 10.911009 7.022304 8.942666 39 H 9.441107 7.424118 9.518154 5.019123 8.084069 40 H 7.126774 6.495273 7.597680 2.752098 5.630491 41 H 3.369654 5.280617 4.270407 3.172604 4.523829 42 H 3.390749 7.979089 4.876924 6.933497 6.066672 43 H 2.136507 7.995583 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022951 46 H 4.246891 7.426851 6.270547 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512168 48 H 3.062227 7.887437 5.749500 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312199 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302935 4.960188 4.306941 0.000000 40 H 4.764176 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804097 10.085933 7.324309 5.425799 42 H 11.096136 12.249499 13.922054 11.567579 9.485581 43 H 9.734725 11.177371 13.144233 11.543609 9.235710 44 H 6.030639 7.107269 9.061319 8.306247 6.113464 45 H 4.832600 5.528770 7.345094 6.678515 4.606649 46 H 5.807075 6.876321 8.453215 6.377326 4.041519 47 H 5.372205 6.965009 8.864986 7.545786 5.158448 48 H 6.702995 8.111936 9.924032 8.087224 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390566 6.054324 4.766695 4.410516 47 H 4.896102 6.869987 5.981360 4.904995 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671728345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000013 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000017 0.000000732 0.000000284 2 9 0.000000310 0.000001100 0.000000686 3 9 -0.000000457 0.000000347 -0.000000121 4 8 -0.000000155 -0.000000058 -0.000000093 5 7 0.000000643 -0.000000108 0.000000362 6 7 0.000000830 -0.000000654 0.000000139 7 7 0.000001015 -0.000000509 0.000000459 8 7 -0.000000271 0.000000092 -0.000000122 9 7 -0.000000440 -0.000002038 -0.000001174 10 6 0.000000940 -0.000000747 0.000000215 11 6 0.000001004 -0.000000128 0.000000442 12 6 0.000000443 0.000000139 0.000000413 13 6 0.000000043 0.000000345 0.000000118 14 6 -0.000000193 0.000000690 0.000000207 15 6 -0.000000618 0.000000792 -0.000000032 16 6 -0.000000029 0.000000451 0.000000099 17 6 -0.000000038 0.000000268 0.000000136 18 6 -0.000000148 -0.000000060 -0.000000088 19 6 -0.000000261 -0.000001796 -0.000000877 20 6 -0.000000185 -0.000000496 -0.000000253 21 6 -0.000000053 -0.000000623 -0.000000330 22 6 -0.000000124 -0.000001025 -0.000000515 23 6 -0.000000354 -0.000001271 -0.000000766 24 6 -0.000000457 -0.000001141 -0.000000842 25 6 -0.000000394 -0.000000748 -0.000000571 26 6 -0.000000049 0.000000549 0.000000220 27 6 -0.000000226 0.000000359 0.000000009 28 6 -0.000000236 0.000000499 0.000000116 29 6 -0.000000137 0.000000920 0.000000317 30 6 0.000000087 0.000001102 0.000000494 31 6 0.000000165 0.000000884 0.000000518 32 1 0.000001011 -0.000001133 0.000000103 33 1 0.000000903 0.000000183 0.000000622 34 1 -0.000000172 -0.000000138 -0.000000151 35 1 -0.000000040 0.000000931 0.000000386 36 1 0.000000052 0.000000278 0.000000146 37 1 0.000000140 -0.000000441 -0.000000132 38 1 0.000000033 -0.000001169 -0.000000488 39 1 -0.000000612 -0.000001351 -0.000000951 40 1 -0.000000533 -0.000000611 -0.000000578 41 1 -0.000000333 0.000000056 -0.000000193 42 1 -0.000000155 0.000001042 0.000000362 43 1 0.000000193 0.000001392 0.000000730 44 1 0.000000649 0.000000471 0.000000553 45 1 0.000000534 0.000000048 0.000000354 46 1 -0.000000815 0.000000539 -0.000000244 47 1 -0.000000801 0.000001041 -0.000000009 48 1 -0.000000690 0.000000995 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000025 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= -5.50D-11 DEPred=-6.59D-12 R= 8.35D+00 Trust test= 8.35D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.27125849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55477 0.00000 0.00000 0.00001 0.00001 -1.55477 D15 2.58224 0.00000 0.00000 0.00001 0.00001 2.58225 D16 0.54376 0.00000 0.00000 0.00001 0.00001 0.54377 D17 1.55440 0.00000 0.00000 0.00001 0.00001 1.55441 D18 -0.59177 0.00000 0.00000 0.00001 0.00001 -0.59176 D19 -2.63025 0.00000 0.00000 0.00001 0.00001 -2.63024 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92937 0.00000 0.00000 0.00000 0.00000 0.92938 D31 3.04390 0.00000 0.00000 0.00000 0.00000 3.04390 D32 -1.12514 0.00000 0.00000 0.00000 0.00000 -1.12514 D33 3.05776 0.00000 0.00000 0.00000 0.00000 3.05776 D34 -1.11090 -0.00000 0.00000 0.00000 0.00000 -1.11090 D35 1.00325 -0.00000 0.00000 0.00000 0.00000 1.00325 D36 -1.13861 0.00000 0.00000 0.00000 0.00000 -1.13861 D37 0.97591 -0.00000 0.00000 0.00000 0.00000 0.97591 D38 3.09006 -0.00000 0.00000 0.00000 0.00000 3.09006 D39 -1.05801 -0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11581 -0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02639 -0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08106 0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D49 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D50 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 D51 -1.05709 0.00000 0.00000 -0.00000 -0.00000 -1.05709 D52 -2.10966 -0.00000 0.00000 -0.00000 -0.00000 -2.10966 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00836 -0.00000 0.00000 0.00000 0.00000 1.00836 D55 3.10324 -0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08733 -0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36270 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80738 -0.00000 0.00000 -0.00000 -0.00000 -0.80738 D65 -1.76928 -0.00000 0.00000 -0.00001 -0.00001 -1.76928 D66 1.34383 -0.00000 0.00000 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0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000016 0.000004 NO Predicted change in Energy=-4.683519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083786 8.428270 4.480476 5 7 0 1.110916 11.214485 5.090747 6 7 0 2.125432 10.941169 5.939223 7 7 0 2.681424 12.650969 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766265 4.199826 11.972366 10 6 0 3.039730 11.827375 5.584465 11 6 0 1.459926 12.231516 4.281596 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344484 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895658 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262226 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110561 6.362951 10.063669 22 6 0 0.820042 5.787105 10.912867 23 6 0 2.016338 5.273739 10.389948 24 6 0 2.265919 5.345705 9.012308 25 6 0 1.325499 5.920958 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884347 6.085027 33 1 0 0.802068 12.631992 3.522964 34 1 0 0.898580 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070015 8.960850 37 1 0 -1.020648 6.776361 10.485665 38 1 0 0.630867 5.739850 11.979837 39 1 0 3.190877 4.948677 8.607874 40 1 0 1.514000 5.969805 7.105395 41 1 0 1.960971 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087881 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884316 5.610105 2.852396 0.000000 6 N 5.938578 5.186280 6.195710 3.086687 1.350502 7 N 7.632996 5.326325 5.677806 4.515628 2.192191 8 N 2.556053 5.270877 7.406148 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179047 10 C 7.218843 5.844808 6.183272 4.074116 2.083198 11 C 6.596143 4.018790 5.280793 3.826972 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179320 20 C 3.982868 7.642691 9.472004 4.748936 6.060296 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204228 6.763326 8.012103 24 C 6.297185 9.316378 9.898749 5.606884 7.152290 25 C 4.981852 7.997037 8.962365 4.469011 6.128729 26 C 5.267951 2.374889 3.627073 2.359808 3.018254 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682700 32 H 8.006537 6.919786 6.823519 4.796579 3.125392 33 H 6.777098 3.412555 5.102269 4.320587 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845804 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746238 11.360590 6.574172 7.303811 38 H 6.770123 10.822102 12.673292 7.979546 8.812585 39 H 7.122449 9.755135 9.735641 5.795068 7.480426 40 H 4.926394 7.377039 7.952530 3.622062 5.632757 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150805 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194392 11.289732 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975602 0.000000 11 C 2.203547 1.322380 5.676525 11.356724 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038449 8.044365 2.306736 7.760534 7.354148 18 C 5.252663 7.378513 1.378669 6.862472 6.560189 19 C 8.261074 10.413467 6.486665 1.163211 9.126801 20 C 5.643301 7.882915 2.462904 5.393125 6.869463 21 C 6.555211 8.806957 3.732659 4.832392 7.736118 22 C 7.280491 9.532285 4.877856 3.510303 8.354863 23 C 7.206984 9.422752 5.089866 2.592215 8.190857 24 C 6.385358 8.562257 4.252120 3.510843 7.372986 25 C 5.552252 7.754804 2.871219 4.833503 6.672290 26 C 4.023636 4.382612 4.427037 11.345405 4.659529 27 C 4.397723 4.502637 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822025 5.635270 29 C 6.176057 5.530508 7.208082 13.915278 6.306239 30 C 5.916402 5.428751 6.690540 13.790254 6.208797 31 C 4.909158 4.873856 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370486 9.683283 1.081943 33 H 3.232411 2.149312 6.169841 12.299605 3.147114 34 H 3.262026 5.057125 1.907289 8.163257 4.409805 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932516 3.350790 7.717418 8.207711 37 H 6.921963 9.124849 4.073549 5.635898 8.125341 38 H 8.110269 10.341105 5.835951 3.493201 9.152123 39 H 6.645813 8.713460 4.891962 3.494518 7.515340 40 H 5.142787 7.242313 2.525488 5.647382 6.241169 41 H 4.189128 4.576785 4.923736 10.699356 4.595934 42 H 7.123950 6.257384 8.281096 14.916248 7.131933 43 H 6.713331 6.094530 7.452685 14.704770 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223698 3.752561 46 H 5.647806 6.985263 2.990132 9.638222 6.683542 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681032 4.387796 4.270129 3.670766 4.346688 19 C 10.394247 8.972031 8.928026 8.919939 9.263368 20 C 7.400218 5.369015 5.282798 4.933538 5.478285 21 C 8.386826 6.411891 6.528328 6.146300 6.769060 22 C 9.268961 7.492008 7.594916 7.344599 7.885188 23 C 9.275355 7.683395 7.629003 7.543365 7.934264 24 C 8.393071 6.839690 6.597903 6.599036 6.872933 25 C 7.414587 5.641197 5.342690 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752183 3.588007 2.534612 3.622775 3.664311 28 C 4.416347 4.729798 3.809706 4.770111 4.655283 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637670 7.643384 33 H 1.081055 2.858711 3.601437 4.874308 5.925391 34 H 4.414074 2.665861 1.923668 2.470437 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625684 6.564931 6.820679 6.312890 7.046777 38 H 10.104058 8.352764 8.556468 8.275313 8.863565 39 H 8.645960 7.296856 6.939035 7.074731 7.214812 40 H 6.869191 5.155148 4.627058 4.613644 4.791241 41 H 4.047180 3.828714 2.726224 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091295 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206813 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616151 11.491723 7.770021 32 H 6.777429 7.956294 7.073807 8.928119 7.173424 33 H 5.731556 7.623394 7.225591 11.307029 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752854 6.897615 42 H 7.643362 10.059195 9.629652 13.924256 10.616625 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139729 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031162 7.922450 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052813 28 C 10.081413 10.988582 10.717538 9.473051 8.413673 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332330 11.439333 11.457362 10.361733 9.131688 31 C 8.978976 10.109982 10.189821 9.146871 7.884990 32 H 7.949169 8.401124 8.133658 7.370225 6.859693 33 H 9.105744 10.072907 10.137741 9.239357 8.180775 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291958 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388808 6.406126 42 H 11.923826 12.919570 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275025 10.012263 44 H 7.095286 8.254022 8.567337 7.791146 6.554776 45 H 5.426155 6.526796 6.825729 6.107325 4.917484 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627693 5.616324 6.436188 7.197883 7.207481 33 H 3.174475 3.708095 4.121976 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514512 11.166436 10.527515 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144606 8.173946 9.455459 10.593028 10.578320 40 H 5.893405 6.117268 7.455126 8.467764 8.313747 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653420 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040860 4.990958 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761012 8.544520 5.215982 5.207847 37 H 9.150435 8.404532 9.278465 5.631534 6.818159 38 H 11.044729 9.156199 10.910987 7.022295 8.942663 39 H 9.441121 7.424182 9.518195 5.019138 8.084073 40 H 7.126790 6.495333 7.597722 2.752122 5.630496 41 H 3.369654 5.280614 4.270421 3.172605 4.523829 42 H 3.390749 7.979082 4.876934 6.933497 6.066671 43 H 2.136507 7.995578 4.120278 6.556898 4.579149 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246893 7.426853 6.270555 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302929 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804085 10.085925 7.324327 5.425821 42 H 11.096135 12.249485 13.922044 11.567595 9.485597 43 H 9.734722 11.177356 13.144222 11.543623 9.235724 44 H 6.030630 7.107242 9.061301 8.306270 6.113490 45 H 4.832592 5.528741 7.345076 6.678540 4.606680 46 H 5.807078 6.876325 8.453217 6.377313 4.041504 47 H 5.372211 6.965020 8.864994 7.545770 5.158428 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766695 4.410516 47 H 4.896104 6.869988 5.981360 4.904994 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669719745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000011 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1102 309. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000058 0.000000733 0.000000348 2 9 0.000000315 0.000001112 0.000000665 3 9 -0.000000447 0.000000332 -0.000000116 4 8 -0.000000145 -0.000000038 -0.000000123 5 7 0.000000860 -0.000000242 0.000000412 6 7 0.000000578 -0.000000475 0.000000109 7 7 0.000001179 -0.000000450 0.000000334 8 7 -0.000000187 0.000000040 -0.000000026 9 7 -0.000000427 -0.000002051 -0.000001164 10 6 0.000000955 -0.000000879 0.000000280 11 6 0.000000694 -0.000000199 0.000000538 12 6 0.000000580 0.000000274 0.000000359 13 6 0.000000013 0.000000315 0.000000194 14 6 -0.000000182 0.000000650 0.000000136 15 6 -0.000000663 0.000000831 -0.000000017 16 6 -0.000000098 0.000000404 0.000000189 17 6 -0.000000011 0.000000270 0.000000102 18 6 -0.000000088 -0.000000011 -0.000000215 19 6 -0.000000308 -0.000001745 -0.000000918 20 6 -0.000000199 -0.000000473 -0.000000363 21 6 -0.000000046 -0.000000650 -0.000000319 22 6 -0.000000145 -0.000001041 -0.000000498 23 6 -0.000000304 -0.000001299 -0.000000777 24 6 -0.000000453 -0.000001124 -0.000000801 25 6 -0.000000430 -0.000000705 -0.000000562 26 6 -0.000000015 0.000000517 0.000000233 27 6 -0.000000215 0.000000328 0.000000035 28 6 -0.000000278 0.000000552 0.000000046 29 6 -0.000000110 0.000000899 0.000000343 30 6 0.000000079 0.000001091 0.000000553 31 6 0.000000108 0.000000915 0.000000432 32 1 0.000001057 -0.000001133 0.000000108 33 1 0.000000931 0.000000213 0.000000612 34 1 -0.000000168 -0.000000140 -0.000000171 35 1 -0.000000040 0.000000947 0.000000395 36 1 0.000000003 0.000000286 0.000000131 37 1 0.000000129 -0.000000479 -0.000000116 38 1 0.000000019 -0.000001188 -0.000000494 39 1 -0.000000604 -0.000001324 -0.000000950 40 1 -0.000000503 -0.000000602 -0.000000554 41 1 -0.000000333 0.000000040 -0.000000167 42 1 -0.000000156 0.000001041 0.000000370 43 1 0.000000204 0.000001389 0.000000731 44 1 0.000000643 0.000000452 0.000000611 45 1 0.000000536 0.000000052 0.000000308 46 1 -0.000000788 0.000000538 -0.000000230 47 1 -0.000000791 0.000001038 -0.000000012 48 1 -0.000000689 0.000000993 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000608 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 0.000000030 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= -3.64D-12 DEPred=-4.68D-12 R= 7.77D-01 Trust test= 7.77D-01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.67878621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425220D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-6.062959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993400 10.817138 2.790044 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110923 11.214481 5.090747 6 7 0 2.125433 10.941164 5.939229 7 7 0 2.681443 12.650950 4.565651 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766272 4.199842 11.972368 10 6 0 3.039739 11.827360 5.584468 11 6 0 1.459942 12.231504 4.281591 12 6 0 -0.109707 10.439035 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369708 7.119358 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277655 8.054276 18 6 0 -0.864022 7.030414 7.772158 19 6 0 2.981168 4.681893 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110575 6.362924 10.063665 22 6 0 0.820029 5.787082 10.912864 23 6 0 2.016341 5.273747 10.389949 24 6 0 2.265935 5.345742 9.012313 25 6 0 1.325513 5.920991 8.171960 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709535 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997231 11.884329 6.085032 33 1 0 0.802090 12.631979 3.522954 34 1 0 0.898578 7.980671 5.330048 35 1 0 -2.210885 8.979397 4.143959 36 1 0 -2.733843 7.070006 8.960847 37 1 0 -1.020675 6.776308 10.485659 38 1 0 0.630843 5.739805 11.979831 39 1 0 3.190905 4.948738 8.607882 40 1 0 1.514025 5.969859 7.105403 41 1 0 1.960965 8.672113 2.421671 42 1 0 0.462182 10.806224 -0.986532 43 1 0 -1.566011 11.471827 0.357068 44 1 0 -0.941685 11.087886 4.836112 45 1 0 -0.251797 10.115168 6.146514 46 1 0 -0.489982 6.497028 3.635539 47 1 0 -2.265064 6.519400 3.637534 48 1 0 -1.371446 7.427341 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446987 3.884319 5.610107 2.852394 0.000000 6 N 5.938582 5.186283 6.195719 3.086688 1.350502 7 N 7.633006 5.326330 5.677801 4.515619 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141582 9.011316 10.179034 10 C 7.218848 5.844813 6.183277 4.074112 2.083198 11 C 6.596154 4.018795 5.280785 3.826963 1.345691 12 C 4.088703 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715541 3.808666 5.597502 2.963547 5.059276 16 C 1.737234 4.233783 7.162047 2.932704 4.268572 17 C 1.714640 6.346360 9.526145 4.977155 5.927503 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242191 7.976690 9.179308 20 C 3.982868 7.642692 9.472002 4.748936 6.060293 21 C 4.699278 8.734450 10.829097 6.071586 7.054046 22 C 6.073834 9.959772 11.624508 6.958525 7.964818 23 C 6.764682 10.225740 11.204226 6.763325 8.012093 24 C 6.297187 9.316370 9.898738 5.606872 7.152260 25 C 4.981853 7.997029 8.962354 4.468998 6.128700 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715115 31 C 5.611391 1.354436 4.068841 3.688089 3.682703 32 H 8.006541 6.919791 6.823527 4.796576 3.125392 33 H 6.777112 3.412560 5.102252 4.320577 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851027 37 H 4.423465 8.746256 11.360604 6.574189 7.303846 38 H 6.770122 10.822114 12.673302 7.979558 8.812607 39 H 7.122451 9.755121 9.735622 5.795049 7.480381 40 H 4.926398 7.377023 7.952510 3.622035 5.632707 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374141 2.555514 4.510065 5.769501 5.444256 44 H 4.150817 2.316420 6.159255 3.361929 2.072212 45 H 3.497266 3.846015 6.772769 2.721230 2.044538 46 H 4.208526 4.651717 5.471329 2.630653 5.189882 47 H 3.463542 4.388917 6.572895 3.945770 5.962625 48 H 4.611341 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445731 0.000000 9 N 9.194375 11.289709 7.632513 0.000000 10 C 1.321800 1.358184 5.749472 9.975578 0.000000 11 C 2.203547 1.322380 5.676520 11.356707 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970499 10.011733 4.295823 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743616 6.945637 3.172191 10.364944 6.792592 16 C 4.717727 6.437403 1.305059 8.894107 5.991221 17 C 6.038451 8.044371 2.306736 7.760535 7.354151 18 C 5.252660 7.378511 1.378669 6.862473 6.560185 19 C 8.261058 10.413446 6.486665 1.163211 9.126779 20 C 5.643293 7.882907 2.462904 5.393126 6.869454 21 C 6.555226 8.806974 3.732661 4.832392 7.736132 22 C 7.280500 9.532295 4.877858 3.510303 8.354871 23 C 7.206970 9.422734 5.089866 2.592215 8.190838 24 C 6.385322 8.562214 4.252119 3.510844 7.372942 25 C 5.552216 7.754764 2.871216 4.833503 6.672248 26 C 4.023641 4.382610 4.427036 11.345403 4.659532 27 C 4.397730 4.502632 5.181923 11.509090 4.787843 28 C 5.483455 5.080324 6.531408 12.822022 5.635275 29 C 6.176065 5.530508 7.208081 13.915275 6.306245 30 C 5.916408 5.428754 6.690540 13.790251 6.208803 31 C 4.909163 4.873858 5.366007 12.571994 5.434686 32 H 2.101058 2.151169 6.370476 9.683254 1.081943 33 H 3.232411 2.149312 6.169837 12.299590 3.147114 34 H 3.262023 5.057115 1.907288 8.163256 4.409798 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908589 8.932525 3.350790 7.717421 8.207716 37 H 6.921997 9.124889 4.073554 5.635897 8.125378 38 H 8.110290 10.341129 5.835953 3.493201 9.152146 39 H 6.645758 8.713395 4.891959 3.494518 7.515273 40 H 5.142728 7.242250 2.525484 5.647382 6.241103 41 H 4.189135 4.576776 4.923734 10.699353 4.595936 42 H 7.123958 6.257385 8.281095 14.916245 7.131940 43 H 6.713337 6.094536 7.452685 14.704768 6.976034 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767044 9.223694 3.752560 46 H 5.647807 6.985255 2.990135 9.638230 6.683539 47 H 6.642760 7.932543 3.470416 10.546413 7.752801 48 H 6.086724 6.954826 4.179229 11.326939 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214535 4.789571 4.817726 3.915581 4.672537 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394231 8.972027 8.928024 8.919940 9.263373 20 C 7.400214 5.369015 5.282798 4.933538 5.478287 21 C 8.386843 6.411906 6.528337 6.146303 6.769058 22 C 9.268972 7.492019 7.594923 7.344602 7.885188 23 C 9.275343 7.683392 7.629001 7.543366 7.934269 24 C 8.393037 6.839672 6.597892 6.599035 6.872941 25 C 7.414555 5.641178 5.342679 5.237062 5.562510 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601432 4.874306 5.925386 34 H 4.414065 2.665860 1.923667 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131687 5.747491 5.877019 4.951739 5.671660 37 H 8.625722 6.564962 6.820697 6.312896 7.046772 38 H 10.104082 8.352783 8.556480 8.275316 8.863563 39 H 8.645907 7.296827 6.939017 7.074728 7.214824 40 H 6.869137 5.155114 4.627036 4.613640 4.791255 41 H 4.047170 3.828714 2.726224 3.862668 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028531 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718375 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777426 7.956294 7.073801 8.928092 7.173412 33 H 5.731558 7.623404 7.225593 11.307016 8.092834 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379930 5.139739 5.008939 9.885368 6.130798 45 H 2.556608 3.927223 3.540232 8.132839 4.485809 46 H 2.766990 4.796156 4.187603 8.573796 5.083958 47 H 2.690425 4.482096 4.395357 9.435854 5.582046 48 H 3.436361 5.706849 5.403199 10.241528 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077379 9.031161 7.922440 6.712282 27 C 8.698171 9.605367 9.359122 8.136810 7.052802 28 C 10.081420 10.988588 10.717536 9.473040 8.413663 29 C 10.846768 11.853614 11.708623 10.518433 9.377622 30 C 10.332338 11.439340 11.457360 10.361724 9.131678 31 C 8.978984 10.109989 10.189820 9.146862 7.884981 32 H 7.949182 8.401130 8.133635 7.370175 6.859646 33 H 9.105762 10.072919 10.137732 9.239327 8.180746 34 H 5.103197 5.998819 5.846317 4.729861 3.535678 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932184 4.252795 5.275710 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247648 9.040215 8.662875 7.388796 6.406114 42 H 11.923834 12.919577 12.745510 11.534613 10.415797 43 H 11.065135 12.224334 12.325102 11.275017 10.012255 44 H 7.095303 8.254034 8.567335 7.791130 6.554760 45 H 5.426173 6.526809 6.825726 6.107307 4.917465 46 H 6.440709 7.428298 7.307539 6.150629 4.920057 47 H 6.779489 7.936278 8.091797 7.127109 5.814754 48 H 7.831960 8.934998 8.935017 7.822220 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616329 6.436195 7.197891 7.207489 33 H 3.174466 3.708081 4.121961 4.109841 3.623776 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340738 9.143904 10.514526 11.166451 10.527532 38 H 10.055707 10.629361 12.014949 12.850711 12.390326 39 H 8.144588 8.173928 9.455441 10.593011 10.578303 40 H 5.893384 6.117246 7.455106 8.467746 8.313730 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653417 4.731940 5.436453 5.219780 47 H 4.007327 4.726412 5.637023 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040853 4.990949 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860977 8.761014 8.544533 5.215983 5.207847 37 H 9.150452 8.404569 9.278503 5.631549 6.818164 38 H 11.044740 9.156222 10.911011 7.022306 8.942666 39 H 9.441105 7.424106 9.518147 5.019121 8.084068 40 H 7.126772 6.495262 7.597673 2.752094 5.630491 41 H 3.369654 5.280618 4.270405 3.172604 4.523829 42 H 3.390749 7.979092 4.876924 6.933497 6.066673 43 H 2.136507 7.995586 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022950 46 H 4.246891 7.426850 6.270546 2.645875 3.063030 47 H 4.426081 8.601689 6.839897 3.874086 2.512168 48 H 3.062227 7.887437 5.749500 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312197 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306942 0.000000 40 H 4.764176 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804099 10.085935 7.324307 5.425797 42 H 11.096136 12.249500 13.922055 11.567578 9.485579 43 H 9.734725 11.177373 13.144234 11.543608 9.235708 44 H 6.030641 7.107273 9.061322 8.306244 6.113460 45 H 4.832601 5.528774 7.345097 6.678512 4.606645 46 H 5.807075 6.876320 8.453215 6.377329 4.041522 47 H 5.372204 6.965007 8.864986 7.545790 5.158452 48 H 6.702994 8.111936 9.924033 8.087226 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671824032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000012 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000041 0.000000719 0.000000295 2 9 0.000000304 0.000001100 0.000000688 3 9 -0.000000460 0.000000350 -0.000000115 4 8 -0.000000145 -0.000000060 -0.000000096 5 7 0.000000586 -0.000000134 0.000000353 6 7 0.000000864 -0.000000692 0.000000195 7 7 0.000000996 -0.000000578 0.000000524 8 7 -0.000000249 0.000000106 -0.000000195 9 7 -0.000000409 -0.000002057 -0.000001146 10 6 0.000000953 -0.000000646 0.000000122 11 6 0.000001090 -0.000000053 0.000000424 12 6 0.000000421 0.000000119 0.000000407 13 6 0.000000027 0.000000316 0.000000120 14 6 -0.000000196 0.000000687 0.000000221 15 6 -0.000000625 0.000000799 -0.000000027 16 6 -0.000000071 0.000000471 0.000000056 17 6 -0.000000095 0.000000285 0.000000138 18 6 -0.000000190 -0.000000062 -0.000000033 19 6 -0.000000461 -0.000001674 -0.000001057 20 6 -0.000000170 -0.000000503 -0.000000246 21 6 -0.000000036 -0.000000637 -0.000000263 22 6 0.000000013 -0.000001083 -0.000000558 23 6 -0.000000307 -0.000001302 -0.000000726 24 6 -0.000000463 -0.000001166 -0.000000679 25 6 -0.000000340 -0.000000777 -0.000000565 26 6 -0.000000049 0.000000553 0.000000229 27 6 -0.000000209 0.000000355 -0.000000004 28 6 -0.000000241 0.000000507 0.000000104 29 6 -0.000000133 0.000000916 0.000000325 30 6 0.000000093 0.000001099 0.000000491 31 6 0.000000152 0.000000899 0.000000502 32 1 0.000000986 -0.000001145 0.000000099 33 1 0.000000894 0.000000178 0.000000627 34 1 -0.000000170 -0.000000140 -0.000000148 35 1 -0.000000034 0.000000929 0.000000389 36 1 0.000000058 0.000000278 0.000000144 37 1 0.000000137 -0.000000421 -0.000000132 38 1 0.000000032 -0.000001147 -0.000000515 39 1 -0.000000646 -0.000001353 -0.000000958 40 1 -0.000000542 -0.000000621 -0.000000603 41 1 -0.000000331 0.000000054 -0.000000188 42 1 -0.000000156 0.000001041 0.000000366 43 1 0.000000194 0.000001390 0.000000732 44 1 0.000000647 0.000000477 0.000000552 45 1 0.000000531 0.000000045 0.000000371 46 1 -0.000000810 0.000000536 -0.000000244 47 1 -0.000000795 0.000001044 -0.000000010 48 1 -0.000000689 0.000000995 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000043 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= 2.18D-11 DEPred=-6.06D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.11908098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.612079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993401 10.817128 2.790041 3 9 0 2.391264 9.345373 -0.041541 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110912 11.214487 5.090748 6 7 0 2.125429 10.941171 5.939222 7 7 0 2.681415 12.650977 4.565660 8 7 0 -0.489312 7.380100 6.492296 9 7 0 3.766263 4.199820 11.972364 10 6 0 3.039724 11.827381 5.584467 11 6 0 1.459918 12.231521 4.281601 12 6 0 -0.109712 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379647 15 6 0 -1.369695 7.119350 3.455899 16 6 0 -1.475287 7.895655 5.810215 17 6 0 -2.183641 7.277664 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981161 4.681875 11.262225 20 6 0 0.123651 6.433701 8.681930 21 6 0 -0.110551 6.362970 10.063670 22 6 0 0.820051 5.787123 10.912869 23 6 0 2.016337 5.273736 10.389946 24 6 0 2.265909 5.345683 9.012304 25 6 0 1.325490 5.920938 8.171952 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188316 9.284865 1.974578 28 6 0 1.302961 9.709543 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997217 11.884354 6.085028 33 1 0 0.802058 12.631998 3.522971 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979386 4.143952 36 1 0 -2.733835 7.070019 8.960851 37 1 0 -1.020629 6.776397 10.485668 38 1 0 0.630884 5.739883 11.979841 39 1 0 3.190859 4.948639 8.607868 40 1 0 1.513984 5.969771 7.105389 41 1 0 1.960975 8.672123 2.421676 42 1 0 0.462189 10.806229 -0.986529 43 1 0 -1.566010 11.471821 0.357066 44 1 0 -0.941694 11.087878 4.836111 45 1 0 -0.251801 10.115163 6.146514 46 1 0 -0.489968 6.497023 3.635541 47 1 0 -2.265050 6.519390 3.637529 48 1 0 -1.371430 7.427332 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639042 4.246564 4.795749 0.000000 5 N 5.446974 3.884315 5.610104 2.852397 0.000000 6 N 5.938574 5.186279 6.195705 3.086685 1.350502 7 N 7.632991 5.326325 5.677808 4.515631 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141584 9.011318 10.179051 10 C 7.218838 5.844808 6.183270 4.074118 2.083198 11 C 6.596137 4.018790 5.280796 3.826976 1.345691 12 C 4.088688 3.015402 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715550 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233781 7.162049 2.932703 4.268571 17 C 1.714641 6.346353 9.526146 4.977152 5.927492 18 C 2.543228 6.358945 8.775521 4.072236 5.347594 19 C 8.188872 11.582983 12.242193 7.976692 9.179323 20 C 3.982868 7.642690 9.472003 4.748935 6.060296 21 C 4.699280 8.734434 10.829085 6.071570 7.054016 22 C 6.073835 9.959759 11.624497 6.958512 7.964796 23 C 6.764681 10.225741 11.204228 6.763326 8.012105 24 C 6.297184 9.316383 9.898754 5.606890 7.152306 25 C 4.981851 7.997043 8.962371 4.469019 6.128746 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006533 6.919785 6.823515 4.796580 3.125392 33 H 6.777092 3.412555 5.102276 4.320592 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851013 37 H 4.423468 8.746227 11.360580 6.574160 7.303785 38 H 6.770124 10.822094 12.673283 7.979538 8.812566 39 H 7.122448 9.755144 9.735651 5.795080 7.480452 40 H 4.926392 7.377049 7.952542 3.622079 5.632787 41 H 6.561018 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150799 2.316419 6.159255 3.361929 2.072212 45 H 3.497251 3.846016 6.772768 2.721229 2.044539 46 H 4.208533 4.651719 5.471336 2.630653 5.189885 47 H 3.463556 4.388916 6.572898 3.945770 5.962625 48 H 4.611348 3.467550 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445742 0.000000 9 N 9.194397 11.289739 7.632512 0.000000 10 C 1.321800 1.358184 5.749483 9.975608 0.000000 11 C 2.203547 1.322380 5.676527 11.356729 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422621 2.970500 10.011735 4.295824 14 C 4.612068 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945643 3.172187 10.364935 6.792594 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038446 8.044360 2.306736 7.760533 7.354144 18 C 5.252662 7.378512 1.378669 6.862472 6.560188 19 C 8.261078 10.413472 6.486665 1.163211 9.126807 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555196 8.806942 3.732657 4.832392 7.736102 22 C 7.280479 9.532273 4.877855 3.510302 8.354850 23 C 7.206987 9.422756 5.089865 2.592215 8.190862 24 C 6.385377 8.562278 4.252121 3.510843 7.373009 25 C 5.552272 7.754825 2.871221 4.833503 6.672312 26 C 4.023633 4.382613 4.427037 11.345405 4.659528 27 C 4.397719 4.502640 5.181924 11.509092 4.787838 28 C 5.483442 5.080330 6.531409 12.822025 5.635268 29 C 6.176053 5.530509 7.208082 13.915278 6.306236 30 C 5.916399 5.428752 6.690540 13.790254 6.208795 31 C 4.909156 4.873856 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370488 9.683291 1.081943 33 H 3.232411 2.149312 6.169843 12.299609 3.147114 34 H 3.262026 5.057130 1.907289 8.163257 4.409808 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908581 8.932509 3.350790 7.717417 8.207706 37 H 6.921936 9.124819 4.073546 5.635898 8.125311 38 H 8.110249 10.341082 5.835949 3.493201 9.152100 39 H 6.645845 8.713495 4.891964 3.494517 7.515377 40 H 5.142823 7.242351 2.525492 5.647382 6.241208 41 H 4.189124 4.576788 4.923737 10.699355 4.595933 42 H 7.123946 6.257385 8.281096 14.916248 7.131930 43 H 6.713329 6.094530 7.452685 14.704771 6.976025 44 H 3.262763 3.955167 4.085978 10.978902 4.118081 45 H 2.525169 4.187267 2.767047 9.223700 3.752562 46 H 5.647805 6.985266 2.990130 9.638218 6.683543 47 H 6.642759 7.932548 3.470412 10.546403 7.752804 48 H 6.086719 6.954831 4.179225 11.326930 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214521 4.789559 4.817722 3.915582 4.672543 18 C 6.681031 4.387794 4.270128 3.670766 4.346688 19 C 10.394251 8.972033 8.928026 8.919939 9.263366 20 C 7.400218 5.369014 5.282797 4.933538 5.478284 21 C 8.386811 6.411879 6.528321 6.146298 6.769061 22 C 9.268949 7.491999 7.594910 7.344598 7.885189 23 C 9.275358 7.683396 7.629003 7.543364 7.934262 24 C 8.393089 6.839701 6.597909 6.599038 6.872928 25 C 7.414605 5.641209 5.342697 5.237066 5.562496 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534612 3.622776 3.664313 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715292 5.090102 4.354547 5.125932 5.093429 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858710 3.601440 4.874309 5.925395 34 H 4.414078 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168901 1.093366 2.154239 36 H 8.131669 5.747478 5.877014 4.951740 5.671667 37 H 8.625657 6.564910 6.820667 6.312886 7.046780 38 H 10.104037 8.352749 8.556459 8.275310 8.863567 39 H 8.645989 7.296874 6.939046 7.074734 7.214806 40 H 6.869223 5.155171 4.627073 4.613647 4.791233 41 H 4.047184 3.828713 2.726225 3.862670 3.817602 42 H 5.547983 6.138403 5.438438 6.176504 6.056736 43 H 5.013517 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189652 2.811292 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091299 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610916 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290469 6.763031 27 C 4.872042 7.236138 6.550308 10.519609 7.365543 28 C 6.126830 8.529491 7.903322 11.853699 8.745299 29 C 6.579276 8.992564 8.553402 12.907273 9.546596 30 C 5.875443 8.224440 7.967941 12.730928 9.097447 31 C 4.534336 6.862808 6.616150 11.491723 7.770021 32 H 6.777429 7.956290 7.073807 8.928126 7.173426 33 H 5.731556 7.623388 7.225588 11.307033 8.092836 34 H 2.423435 4.173217 3.158106 7.099992 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607626 2.940735 37 H 4.829008 2.741446 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035270 2.687832 4.592446 2.152612 41 H 4.888047 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139724 5.008932 9.885373 6.130795 45 H 2.556606 3.927209 3.540225 8.132844 4.485807 46 H 2.766990 4.796162 4.187602 8.573785 5.083953 47 H 2.690427 4.482107 4.395359 9.435845 5.582045 48 H 3.436362 5.706855 5.403198 10.241520 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036410 9.077367 9.031162 7.922456 6.712299 27 C 8.698157 9.605355 9.359124 8.136826 7.052820 28 C 10.081407 10.988577 10.717538 9.473056 8.413679 29 C 10.846754 11.853603 11.708624 10.518448 9.377637 30 C 10.332324 11.439328 11.457362 10.361738 9.131693 31 C 8.978969 10.109976 10.189821 9.146877 7.884996 32 H 7.949153 8.401110 8.133664 7.370250 6.859717 33 H 9.105730 10.072896 10.137744 9.239374 8.180791 34 H 5.103182 5.998807 5.846318 4.729878 3.535698 35 H 6.804417 8.074363 8.403194 7.546278 6.171290 36 H 2.932192 4.252799 5.275707 5.288991 4.291954 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247635 9.040204 8.662877 7.388814 6.406133 42 H 11.923820 12.919565 12.745511 11.534628 10.415812 43 H 11.065120 12.224322 12.325103 11.275031 10.012269 44 H 7.095275 8.254013 8.567338 7.791155 6.554787 45 H 5.426142 6.526786 6.825730 6.107336 4.917497 46 H 6.440712 7.428298 7.307529 6.150611 4.920039 47 H 6.779501 7.936286 8.091790 7.127088 5.814733 48 H 7.831962 8.934997 8.935009 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616322 6.436184 7.197880 7.207479 33 H 3.174480 3.708102 4.121982 4.109857 3.623784 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340709 9.143878 10.514501 11.166425 10.527504 38 H 10.055687 10.629342 12.014930 12.850691 12.390306 39 H 8.144616 8.173957 9.455469 10.593038 10.578329 40 H 5.893418 6.117281 7.455138 8.467776 8.313758 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324187 3.653423 4.731946 5.436459 5.219784 47 H 4.007328 4.726415 5.637026 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471666 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040862 4.990962 0.000000 35 H 2.835396 7.123701 4.775458 3.474626 0.000000 36 H 7.860972 8.761007 8.544512 5.215981 5.207847 37 H 9.150423 8.404502 9.278438 5.631523 6.818154 38 H 11.044720 9.156175 10.910967 7.022288 8.942660 39 H 9.441131 7.424223 9.518223 5.019148 8.084076 40 H 7.126801 6.495374 7.597752 2.752139 5.630499 41 H 3.369654 5.280612 4.270428 3.172605 4.523830 42 H 3.390749 7.979079 4.876939 6.933497 6.066672 43 H 2.136507 7.995576 4.120280 6.556898 4.579148 44 H 2.813146 5.156260 2.673821 3.644905 2.556494 45 H 4.109436 4.603039 3.785242 2.558526 3.022953 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062229 7.887435 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712207 2.456503 0.000000 39 H 6.302924 4.960189 4.306942 0.000000 40 H 4.764163 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804074 10.085916 7.324338 5.425835 42 H 11.096135 12.249474 13.922036 11.567604 9.485607 43 H 9.734721 11.177345 13.144214 11.543632 9.235734 44 H 6.030625 7.107221 9.061287 8.306287 6.113509 45 H 4.832586 5.528718 7.345060 6.678559 4.606703 46 H 5.807081 6.876329 8.453219 6.377305 4.041493 47 H 5.372216 6.965030 8.865001 7.545759 5.158414 48 H 6.703001 8.111941 9.924034 8.087210 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410516 47 H 4.896106 6.869989 5.981360 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669475470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000022 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3119 1485. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000022 0.000000721 0.000000368 2 9 0.000000336 0.000001106 0.000000654 3 9 -0.000000436 0.000000325 -0.000000121 4 8 -0.000000146 -0.000000037 -0.000000116 5 7 0.000000840 -0.000000215 0.000000334 6 7 0.000000623 -0.000000495 0.000000262 7 7 0.000001101 -0.000000538 0.000000320 8 7 -0.000000071 0.000000003 -0.000000012 9 7 -0.000000378 -0.000002088 -0.000001118 10 6 0.000000965 -0.000000843 0.000000214 11 6 0.000000718 -0.000000098 0.000000512 12 6 0.000000580 0.000000254 0.000000318 13 6 0.000000020 0.000000274 0.000000212 14 6 -0.000000162 0.000000606 0.000000145 15 6 -0.000000692 0.000000860 -0.000000015 16 6 -0.000000309 0.000000475 0.000000147 17 6 0.000000011 0.000000291 0.000000035 18 6 -0.000000099 -0.000000058 -0.000000071 19 6 -0.000000393 -0.000001677 -0.000000999 20 6 -0.000000199 -0.000000450 -0.000000429 21 6 -0.000000046 -0.000000652 -0.000000331 22 6 -0.000000173 -0.000001028 -0.000000491 23 6 -0.000000231 -0.000001347 -0.000000730 24 6 -0.000000450 -0.000001122 -0.000000801 25 6 -0.000000456 -0.000000685 -0.000000560 26 6 0.000000021 0.000000512 0.000000192 27 6 -0.000000222 0.000000322 0.000000048 28 6 -0.000000296 0.000000566 0.000000041 29 6 -0.000000081 0.000000884 0.000000332 30 6 0.000000057 0.000001094 0.000000591 31 6 0.000000072 0.000000929 0.000000426 32 1 0.000001053 -0.000001152 0.000000118 33 1 0.000000952 0.000000204 0.000000647 34 1 -0.000000175 -0.000000127 -0.000000186 35 1 -0.000000021 0.000000953 0.000000400 36 1 -0.000000014 0.000000287 0.000000125 37 1 0.000000131 -0.000000491 -0.000000115 38 1 0.000000009 -0.000001185 -0.000000499 39 1 -0.000000609 -0.000001319 -0.000000959 40 1 -0.000000492 -0.000000609 -0.000000550 41 1 -0.000000348 0.000000045 -0.000000160 42 1 -0.000000157 0.000001044 0.000000364 43 1 0.000000203 0.000001392 0.000000724 44 1 0.000000645 0.000000452 0.000000640 45 1 0.000000540 0.000000060 0.000000316 46 1 -0.000000774 0.000000537 -0.000000225 47 1 -0.000000781 0.000001035 -0.000000019 48 1 -0.000000687 0.000000984 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000034 Search for a local minimum. Step number 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= -4.64D-11 DEPred=-1.61D-11 R= 2.88D+00 Trust test= 2.88D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.60067056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13966 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 -0.00000 -0.00000 -3.11696 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01524 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13163 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 -0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.700952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817136 2.790043 3 9 0 2.391254 9.345362 -0.041545 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110920 11.214482 5.090747 6 7 0 2.125432 10.941166 5.939227 7 7 0 2.681436 12.650956 4.565652 8 7 0 -0.489314 7.380106 6.492299 9 7 0 3.766270 4.199837 11.972367 10 6 0 3.039735 11.827365 5.584467 11 6 0 1.459936 12.231508 4.281593 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379650 15 6 0 -1.369705 7.119356 3.455901 16 6 0 -1.475290 7.895659 5.810217 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681889 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110569 6.362935 10.063666 22 6 0 0.820034 5.787091 10.912865 23 6 0 2.016340 5.273745 10.389948 24 6 0 2.265929 5.345728 9.012311 25 6 0 1.325508 5.920978 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302955 9.709537 0.659562 29 6 0 0.339075 10.493224 0.044144 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997228 11.884335 6.085030 33 1 0 0.802082 12.631983 3.522958 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210884 8.979395 4.143957 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020664 6.776328 10.485661 38 1 0 0.630853 5.739823 11.979834 39 1 0 3.190894 4.948715 8.607878 40 1 0 1.514015 5.969838 7.105399 41 1 0 1.960967 8.672115 2.421673 42 1 0 0.462184 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087884 4.836112 45 1 0 -0.251797 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265061 6.519398 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446984 3.884318 5.610106 2.852394 0.000000 6 N 5.938580 5.186282 6.195715 3.086688 1.350502 7 N 7.633002 5.326329 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011316 10.179038 10 C 7.218846 5.844812 6.183274 4.074114 2.083198 11 C 6.596149 4.018793 5.280787 3.826966 1.345691 12 C 4.088699 3.015403 5.833691 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932704 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927500 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582982 12.242191 7.976690 9.179311 20 C 3.982868 7.642691 9.472002 4.748935 6.060294 21 C 4.699278 8.734446 10.829094 6.071582 7.054039 22 C 6.073834 9.959769 11.624505 6.958522 7.964812 23 C 6.764682 10.225740 11.204226 6.763325 8.012096 24 C 6.297186 9.316373 9.898741 5.606876 7.152271 25 C 4.981853 7.997032 8.962358 4.469003 6.128711 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624380 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682702 32 H 8.006539 6.919789 6.823522 4.796577 3.125392 33 H 6.777107 3.412559 5.102257 4.320580 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851023 37 H 4.423466 8.746250 11.360598 6.574183 7.303832 38 H 6.770122 10.822110 12.673297 7.979553 8.812597 39 H 7.122450 9.755126 9.735628 5.795056 7.480397 40 H 4.926397 7.377029 7.952517 3.622045 5.632726 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150812 2.316420 6.159255 3.361929 2.072212 45 H 3.497262 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463546 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194380 11.289716 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975585 0.000000 11 C 2.203547 1.322380 5.676522 11.356712 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364942 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038450 8.044368 2.306736 7.760535 7.354149 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261062 10.413452 6.486665 1.163211 9.126785 20 C 5.643295 7.882910 2.462904 5.393125 6.869457 21 C 6.555219 8.806967 3.732660 4.832392 7.736126 22 C 7.280495 9.532290 4.877857 3.510303 8.354867 23 C 7.206974 9.422740 5.089866 2.592215 8.190844 24 C 6.385335 8.562229 4.252119 3.510843 7.372958 25 C 5.552229 7.754778 2.871217 4.833503 6.672263 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509090 4.787841 28 C 5.483452 5.080324 6.531408 12.822022 5.635272 29 C 6.176062 5.530506 7.208081 13.915275 6.306242 30 C 5.916406 5.428752 6.690540 13.790251 6.208800 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370479 9.683262 1.081943 33 H 3.232411 2.149312 6.169839 12.299594 3.147114 34 H 3.262024 5.057119 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932521 3.350790 7.717420 8.207713 37 H 6.921983 9.124873 4.073552 5.635897 8.125363 38 H 8.110281 10.341118 5.835952 3.493201 9.152136 39 H 6.645779 8.713418 4.891960 3.494518 7.515297 40 H 5.142751 7.242273 2.525486 5.647382 6.241128 41 H 4.189132 4.576778 4.923735 10.699352 4.595934 42 H 7.123955 6.257383 8.281095 14.916245 7.131936 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223694 3.752560 46 H 5.647806 6.985257 2.990134 9.638227 6.683539 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086723 6.954826 4.179228 11.326937 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214531 4.789568 4.817725 3.915581 4.672539 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394236 8.972027 8.928024 8.919940 9.263371 20 C 7.400215 5.369015 5.282798 4.933538 5.478286 21 C 8.386835 6.411900 6.528333 6.146302 6.769059 22 C 9.268967 7.492014 7.594920 7.344601 7.885188 23 C 9.275347 7.683392 7.629002 7.543365 7.934267 24 C 8.393049 6.839679 6.597896 6.599035 6.872938 25 C 7.414567 5.641185 5.342683 5.237063 5.562506 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655283 29 C 4.715287 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874306 5.925387 34 H 4.414068 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131682 5.747487 5.877018 4.951739 5.671661 37 H 8.625707 6.564950 6.820690 6.312894 7.046774 38 H 10.104071 8.352775 8.556475 8.275315 8.863564 39 H 8.645926 7.296838 6.939024 7.074729 7.214819 40 H 6.869157 5.155127 4.627044 4.613642 4.791249 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491721 7.770021 32 H 6.777427 7.956293 7.073803 8.928100 7.173416 33 H 5.731557 7.623400 7.225592 11.307020 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784472 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059195 9.629652 13.924254 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139734 5.008937 9.885368 6.130797 45 H 2.556608 3.927219 3.540230 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083956 47 H 2.690426 4.482099 4.395358 9.435851 5.582045 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036421 9.077376 9.031161 7.922443 6.712286 27 C 8.698167 9.605364 9.359122 8.136813 7.052806 28 C 10.081417 10.988585 10.717536 9.473043 8.413666 29 C 10.846765 11.853611 11.708623 10.518436 9.377625 30 C 10.332335 11.439337 11.457360 10.361727 9.131682 31 C 8.978981 10.109986 10.189820 9.146865 7.884984 32 H 7.949176 8.401126 8.133642 7.370193 6.859663 33 H 9.105755 10.072914 10.137734 9.239338 8.180756 34 H 5.103193 5.998816 5.846317 4.729865 3.535683 35 H 6.804421 8.074365 8.403194 7.546274 6.171286 36 H 2.932186 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247645 9.040212 8.662875 7.388800 6.406118 42 H 11.923831 12.919574 12.745510 11.534616 10.415800 43 H 11.065132 12.224331 12.325102 11.275020 10.012258 44 H 7.095296 8.254028 8.567335 7.791135 6.554766 45 H 5.426165 6.526803 6.825727 6.107313 4.917472 46 H 6.440710 7.428297 7.307536 6.150624 4.920052 47 H 6.779491 7.936280 8.091796 7.127103 5.814748 48 H 7.831961 8.934997 8.935015 7.822217 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616326 6.436191 7.197887 7.207485 33 H 3.174469 3.708085 4.121965 4.109844 3.623776 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340731 9.143898 10.514520 11.166445 10.527525 38 H 10.055702 10.629356 12.014944 12.850706 12.390321 39 H 8.144594 8.173934 9.455447 10.593017 10.578309 40 H 5.893392 6.117254 7.455113 8.467753 8.313736 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007327 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040855 4.990952 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761012 8.544528 5.215983 5.207847 37 H 9.150445 8.404554 9.278488 5.631543 6.818162 38 H 11.044735 9.156211 10.911001 7.022301 8.942664 39 H 9.441111 7.424134 9.518165 5.019127 8.084070 40 H 7.126779 6.495289 7.597692 2.752105 5.630493 41 H 3.369654 5.280616 4.270410 3.172604 4.523829 42 H 3.390749 7.979087 4.876926 6.933497 6.066673 43 H 2.136507 7.995583 4.120277 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022951 46 H 4.246892 7.426850 6.270549 2.645873 3.063030 47 H 4.426082 8.601689 6.839897 3.874086 2.512168 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312202 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804093 10.085930 7.324314 5.425805 42 H 11.096136 12.249494 13.922050 11.567583 9.485585 43 H 9.734724 11.177366 13.144229 11.543613 9.235714 44 H 6.030636 7.107261 9.061313 8.306254 6.113472 45 H 4.832597 5.528761 7.345088 6.678522 4.606659 46 H 5.807076 6.876322 8.453216 6.377323 4.041515 47 H 5.372207 6.965012 8.864989 7.545782 5.158442 48 H 6.702996 8.111937 9.924033 8.087222 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671784346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000017 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1638 133. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000048 0.000000717 0.000000288 2 9 0.000000306 0.000001099 0.000000686 3 9 -0.000000462 0.000000350 -0.000000115 4 8 -0.000000147 -0.000000059 -0.000000102 5 7 0.000000526 -0.000000074 0.000000308 6 7 0.000000927 -0.000000720 0.000000233 7 7 0.000000937 -0.000000572 0.000000491 8 7 -0.000000231 0.000000087 -0.000000158 9 7 -0.000000468 -0.000002023 -0.000001198 10 6 0.000000937 -0.000000658 0.000000132 11 6 0.000001165 -0.000000048 0.000000420 12 6 0.000000406 0.000000080 0.000000406 13 6 0.000000045 0.000000343 0.000000124 14 6 -0.000000194 0.000000674 0.000000224 15 6 -0.000000620 0.000000794 -0.000000028 16 6 -0.000000126 0.000000487 0.000000055 17 6 -0.000000049 0.000000282 0.000000124 18 6 -0.000000187 -0.000000074 -0.000000010 19 6 -0.000000149 -0.000001863 -0.000000778 20 6 -0.000000184 -0.000000490 -0.000000266 21 6 -0.000000036 -0.000000626 -0.000000323 22 6 -0.000000162 -0.000001000 -0.000000498 23 6 -0.000000431 -0.000001226 -0.000000826 24 6 -0.000000448 -0.000001148 -0.000000886 25 6 -0.000000393 -0.000000754 -0.000000559 26 6 -0.000000042 0.000000546 0.000000231 27 6 -0.000000205 0.000000354 -0.000000007 28 6 -0.000000247 0.000000509 0.000000100 29 6 -0.000000133 0.000000911 0.000000326 30 6 0.000000096 0.000001098 0.000000487 31 6 0.000000140 0.000000911 0.000000502 32 1 0.000000991 -0.000001144 0.000000105 33 1 0.000000899 0.000000170 0.000000641 34 1 -0.000000169 -0.000000144 -0.000000139 35 1 -0.000000036 0.000000931 0.000000389 36 1 0.000000054 0.000000278 0.000000145 37 1 0.000000145 -0.000000431 -0.000000128 38 1 0.000000050 -0.000001165 -0.000000484 39 1 -0.000000610 -0.000001366 -0.000000943 40 1 -0.000000532 -0.000000623 -0.000000588 41 1 -0.000000331 0.000000053 -0.000000186 42 1 -0.000000157 0.000001042 0.000000368 43 1 0.000000196 0.000001390 0.000000731 44 1 0.000000652 0.000000483 0.000000553 45 1 0.000000530 0.000000044 0.000000375 46 1 -0.000000815 0.000000538 -0.000000245 47 1 -0.000000797 0.000001042 -0.000000010 48 1 -0.000000690 0.000000996 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000610 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 0.000000043 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= 2.46D-11 DEPred=-9.70D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.65219784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 0.00000 0.00000 2.14391 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 -0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 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D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000027 0.000004 NO Predicted change in Energy=-1.360245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979451 6.699204 2 9 0 -1.993401 10.817127 2.790040 3 9 0 2.391266 9.345375 -0.041539 4 8 0 1.083788 8.428270 4.480477 5 7 0 1.110910 11.214488 5.090748 6 7 0 2.125428 10.941173 5.939221 7 7 0 2.681410 12.650982 4.565660 8 7 0 -0.489312 7.380099 6.492296 9 7 0 3.766262 4.199816 11.972364 10 6 0 3.039721 11.827385 5.584466 11 6 0 1.459913 12.231524 4.281601 12 6 0 -0.109713 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344480 4.379646 15 6 0 -1.369692 7.119348 3.455899 16 6 0 -1.475287 7.895654 5.810214 17 6 0 -2.183640 7.277666 8.054279 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981160 4.681872 11.262224 20 6 0 0.123651 6.433700 8.681930 21 6 0 -0.110547 6.362976 10.063671 22 6 0 0.820054 5.787129 10.912869 23 6 0 2.016336 5.273733 10.389946 24 6 0 2.265905 5.345674 9.012302 25 6 0 1.325486 5.920930 8.171951 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188317 9.284866 1.974579 28 6 0 1.302963 9.709545 0.659566 29 6 0 0.339081 10.493227 0.044145 30 6 0 -0.779462 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997215 11.884359 6.085026 33 1 0 0.802053 12.632000 3.522972 34 1 0 0.898582 7.980669 5.330049 35 1 0 -2.210881 8.979384 4.143951 36 1 0 -2.733834 7.070022 8.960852 37 1 0 -1.020623 6.776410 10.485670 38 1 0 0.630890 5.739894 11.979843 39 1 0 3.190852 4.948623 8.607866 40 1 0 1.513977 5.969757 7.105387 41 1 0 1.960977 8.672124 2.421677 42 1 0 0.462191 10.806230 -0.986528 43 1 0 -1.566009 11.471820 0.357066 44 1 0 -0.941696 11.087876 4.836112 45 1 0 -0.251801 10.115162 6.146514 46 1 0 -0.489965 6.497022 3.635542 47 1 0 -2.265048 6.519388 3.637528 48 1 0 -1.371427 7.427331 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927362 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639042 4.246564 4.795749 0.000000 5 N 5.446971 3.884314 5.610104 2.852398 0.000000 6 N 5.938573 5.186279 6.195703 3.086686 1.350502 7 N 7.632988 5.326323 5.677808 4.515633 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699511 13.141585 9.011318 10.179054 10 C 7.218836 5.844806 6.183268 4.074119 2.083198 11 C 6.596134 4.018788 5.280797 3.826978 1.345691 12 C 4.088686 3.015402 5.833691 2.422628 1.446306 13 C 4.036799 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715551 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233780 7.162049 2.932703 4.268571 17 C 1.714641 6.346352 9.526146 4.977152 5.927490 18 C 2.543228 6.358945 8.775521 4.072236 5.347594 19 C 8.188872 11.582984 12.242194 7.976692 9.179326 20 C 3.982868 7.642690 9.472003 4.748935 6.060297 21 C 4.699280 8.734432 10.829083 6.071568 7.054012 22 C 6.073835 9.959757 11.624495 6.958510 7.964793 23 C 6.764681 10.225741 11.204228 6.763326 8.012107 24 C 6.297184 9.316385 9.898756 5.606893 7.152313 25 C 4.981850 7.997045 8.962373 4.469022 6.128753 26 C 5.267949 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931755 2.343705 3.610220 4.799928 4.715110 31 C 5.611384 1.354436 4.068841 3.688089 3.682698 32 H 8.006532 6.919784 6.823512 4.796581 3.125392 33 H 6.777088 3.412553 5.102278 4.320594 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448626 7.257269 10.605985 6.040930 6.851011 37 H 4.423468 8.746222 11.360576 6.574156 7.303777 38 H 6.770124 10.822091 12.673281 7.979535 8.812561 39 H 7.122447 9.755148 9.735655 5.795084 7.480464 40 H 4.926391 7.377053 7.952546 3.622086 5.632800 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374135 2.555514 4.510065 5.769501 5.444250 44 H 4.150794 2.316420 6.159255 3.361929 2.072212 45 H 3.497249 3.846017 6.772768 2.721228 2.044539 46 H 4.208535 4.651720 5.471337 2.630653 5.189885 47 H 3.463559 4.388917 6.572899 3.945770 5.962625 48 H 4.611350 3.467551 4.882064 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194402 11.289745 7.632513 0.000000 10 C 1.321800 1.358184 5.749486 9.975615 0.000000 11 C 2.203547 1.322380 5.676529 11.356733 2.087242 12 C 2.434907 3.603320 3.376462 10.049194 3.473856 13 C 3.298016 4.422622 2.970500 10.011736 4.295824 14 C 4.612069 5.903653 2.477587 10.051341 5.733582 15 C 5.743614 6.945644 3.172186 10.364934 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038445 8.044358 2.306736 7.760533 7.354143 18 C 5.252663 7.378513 1.378669 6.862472 6.560190 19 C 8.261082 10.413478 6.486665 1.163211 9.126813 20 C 5.643303 7.882918 2.462904 5.393125 6.869467 21 C 6.555193 8.806938 3.732656 4.832392 7.736099 22 C 7.280477 9.532271 4.877855 3.510303 8.354849 23 C 7.206991 9.422761 5.089865 2.592216 8.190867 24 C 6.385387 8.562289 4.252122 3.510843 7.373020 25 C 5.552281 7.754835 2.871221 4.833503 6.672323 26 C 4.023632 4.382613 4.427037 11.345406 4.659527 27 C 4.397717 4.502640 5.181925 11.509093 4.787837 28 C 5.483440 5.080329 6.531409 12.822025 5.635266 29 C 6.176051 5.530507 7.208082 13.915278 6.306234 30 C 5.916397 5.428750 6.690540 13.790254 6.208793 31 C 4.909155 4.873855 5.366007 12.571997 5.434678 32 H 2.101058 2.151168 6.370491 9.683299 1.081943 33 H 3.232411 2.149312 6.169844 12.299613 3.147114 34 H 3.262028 5.057132 1.907289 8.163258 4.409810 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908581 8.932507 3.350790 7.717417 8.207705 37 H 6.921928 9.124810 4.073545 5.635898 8.125302 38 H 8.110244 10.341076 5.835948 3.493201 9.152095 39 H 6.645859 8.713511 4.891965 3.494518 7.515394 40 H 5.142838 7.242366 2.525493 5.647383 6.241225 41 H 4.189122 4.576789 4.923737 10.699356 4.595933 42 H 7.123944 6.257383 8.281096 14.916249 7.131928 43 H 6.713327 6.094527 7.452685 14.704771 6.976023 44 H 3.262763 3.955167 4.085977 10.978903 4.118081 45 H 2.525170 4.187267 2.767047 9.223701 3.752562 46 H 5.647805 6.985267 2.990128 9.638216 6.683544 47 H 6.642759 7.932548 3.470412 10.546401 7.752804 48 H 6.086718 6.954831 4.179224 11.326928 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969526 2.522581 1.504341 2.481250 17 C 7.214519 4.789557 4.817721 3.915582 4.672544 18 C 6.681031 4.387793 4.270127 3.670766 4.346688 19 C 10.394255 8.972034 8.928027 8.919939 9.263364 20 C 7.400220 5.369013 5.282797 4.933537 5.478283 21 C 8.386807 6.411875 6.528319 6.146298 6.769062 22 C 9.268947 7.491995 7.594908 7.344597 7.885189 23 C 9.275362 7.683396 7.629003 7.543364 7.934261 24 C 8.393097 6.839705 6.597911 6.599038 6.872926 25 C 7.414613 5.641213 5.342700 5.237066 5.562494 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534612 3.622776 3.664313 28 C 4.416351 4.729797 3.809706 4.770112 4.655285 29 C 4.715291 5.090102 4.354547 5.125932 5.093430 30 C 4.372146 4.400193 3.851721 4.424444 4.634140 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858710 3.601441 4.874309 5.925395 34 H 4.414080 2.665863 1.923668 2.470437 3.065841 35 H 4.906128 2.736190 2.168901 1.093366 2.154239 36 H 8.131667 5.747475 5.877014 4.951740 5.671668 37 H 8.625648 6.564903 6.820663 6.312885 7.046782 38 H 10.104032 8.352744 8.556456 8.275309 8.863568 39 H 8.646002 7.296881 6.939050 7.074734 7.214802 40 H 6.869237 5.155179 4.627078 4.613648 4.791229 41 H 4.047185 3.828713 2.726225 3.862671 3.817602 42 H 5.547982 6.138403 5.438438 6.176504 6.056737 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171270 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722659 3.028536 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452350 2.424896 23 C 6.327704 5.206812 4.270269 1.429005 2.800910 24 C 5.545474 4.944578 3.764669 2.452422 2.425324 25 C 4.161931 3.764113 2.486911 3.718375 1.402648 26 C 3.865292 6.247908 5.756145 10.290470 6.763031 27 C 4.872042 7.236138 6.550308 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745299 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967940 12.730929 9.097447 31 C 4.534335 6.862807 6.616149 11.491724 7.770021 32 H 6.777431 7.956290 7.073809 8.928133 7.173429 33 H 5.731555 7.623385 7.225588 11.307036 8.092836 34 H 2.423435 4.173216 3.158106 7.099993 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829007 2.741447 2.729871 4.583054 2.163397 38 H 6.866411 5.069159 4.648098 2.675473 3.408062 39 H 6.187463 5.883542 4.634031 2.675957 3.408616 40 H 3.784475 4.035269 2.687832 4.592447 2.152612 41 H 4.888047 7.130818 6.269246 9.752855 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521811 8.787462 8.671934 13.627275 9.876283 44 H 3.379922 5.139720 5.008930 9.885373 6.130794 45 H 2.556605 3.927207 3.540224 8.132845 4.485806 46 H 2.766990 4.796163 4.187602 8.573784 5.083952 47 H 2.690427 4.482108 4.395360 9.435844 5.582044 48 H 3.436362 5.706856 5.403198 10.241518 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036407 9.077365 9.031162 7.922458 6.712301 27 C 8.698155 9.605354 9.359124 8.136828 7.052822 28 C 10.081405 10.988575 10.717538 9.473058 8.413681 29 C 10.846752 11.853601 11.708625 10.518450 9.377639 30 C 10.332321 11.439326 11.457362 10.361740 9.131695 31 C 8.978967 10.109974 10.189821 9.146879 7.884998 32 H 7.949150 8.401110 8.133670 7.370263 6.859729 33 H 9.105726 10.072893 10.137747 9.239381 8.180798 34 H 5.103180 5.998806 5.846318 4.729880 3.535701 35 H 6.804416 8.074362 8.403194 7.546278 6.171290 36 H 2.932193 4.252800 5.275707 5.288990 4.291953 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159754 3.411009 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247633 9.040202 8.662877 7.388816 6.406136 42 H 11.923818 12.919563 12.745511 11.534630 10.415814 43 H 11.065118 12.224320 12.325103 11.275032 10.012271 44 H 7.095270 8.254009 8.567338 7.791159 6.554790 45 H 5.426137 6.526782 6.825730 6.107340 4.917501 46 H 6.440712 7.428297 7.307528 6.150608 4.920036 47 H 6.779502 7.936287 8.091789 7.127084 5.814729 48 H 7.831962 8.934997 8.935008 7.822205 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627690 5.616320 6.436182 7.197877 7.207476 33 H 3.174481 3.708104 4.121984 4.109858 3.623783 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220694 37 H 8.340705 9.143874 10.514497 11.166421 10.527500 38 H 10.055684 10.629339 12.014927 12.850688 12.390303 39 H 8.144620 8.173961 9.455473 10.593042 10.578333 40 H 5.893422 6.117286 7.455142 8.467780 8.313762 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653423 4.731947 5.436460 5.219785 47 H 4.007329 4.726415 5.637026 5.956953 5.402402 48 H 2.666403 3.192201 3.926339 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471665 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040864 4.990964 0.000000 35 H 2.835396 7.123701 4.775457 3.474626 0.000000 36 H 7.860971 8.761006 8.544509 5.215980 5.207848 37 H 9.150419 8.404493 9.278429 5.631520 6.818153 38 H 11.044717 9.156170 10.910961 7.022285 8.942659 39 H 9.441134 7.424242 9.518234 5.019152 8.084077 40 H 7.126805 6.495392 7.597764 2.752145 5.630500 41 H 3.369654 5.280611 4.270430 3.172605 4.523830 42 H 3.390749 7.979075 4.876940 6.933497 6.066671 43 H 2.136507 7.995573 4.120279 6.556898 4.579148 44 H 2.813147 5.156260 2.673820 3.644905 2.556493 45 H 4.109436 4.603040 3.785242 2.558526 3.022954 46 H 4.246895 7.426854 6.270561 2.645870 3.063030 47 H 4.426082 8.601692 6.839902 3.874083 2.512167 48 H 3.062230 7.887435 5.749511 3.741713 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312222 0.000000 38 H 4.712209 2.456504 0.000000 39 H 6.302923 4.960189 4.306942 0.000000 40 H 4.764161 4.301301 4.959133 2.472259 0.000000 41 H 8.207849 8.804070 10.085913 7.324342 5.425840 42 H 11.096134 12.249470 13.922033 11.567608 9.485612 43 H 9.734720 11.177341 13.144211 11.543636 9.235738 44 H 6.030621 7.107213 9.061281 8.306293 6.113516 45 H 4.832583 5.528709 7.345055 6.678565 4.606712 46 H 5.807082 6.876330 8.453219 6.377300 4.041487 47 H 5.372218 6.965034 8.865003 7.545754 5.158408 48 H 6.703003 8.111941 9.924034 8.087207 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494518 6.390572 6.054329 4.766694 4.410515 47 H 4.896106 6.869989 5.981361 4.904992 4.824704 48 H 3.557334 5.128211 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669081722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000020 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3364. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2865 2405. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2750 2605. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000025 0.000000728 0.000000374 2 9 0.000000335 0.000001108 0.000000655 3 9 -0.000000436 0.000000324 -0.000000121 4 8 -0.000000152 -0.000000036 -0.000000109 5 7 0.000000882 -0.000000250 0.000000401 6 7 0.000000546 -0.000000446 0.000000148 7 7 0.000001190 -0.000000461 0.000000301 8 7 -0.000000104 0.000000008 0.000000002 9 7 -0.000000377 -0.000002087 -0.000001116 10 6 0.000000958 -0.000000903 0.000000279 11 6 0.000000631 -0.000000200 0.000000547 12 6 0.000000627 0.000000295 0.000000327 13 6 0.000000028 0.000000302 0.000000218 14 6 -0.000000172 0.000000611 0.000000126 15 6 -0.000000686 0.000000854 -0.000000018 16 6 -0.000000227 0.000000441 0.000000191 17 6 0.000000007 0.000000283 0.000000064 18 6 -0.000000087 -0.000000026 -0.000000177 19 6 -0.000000484 -0.000001624 -0.000001081 20 6 -0.000000192 -0.000000460 -0.000000409 21 6 -0.000000033 -0.000000660 -0.000000325 22 6 -0.000000095 -0.000001068 -0.000000507 23 6 -0.000000222 -0.000001350 -0.000000724 24 6 -0.000000456 -0.000001129 -0.000000719 25 6 -0.000000447 -0.000000692 -0.000000547 26 6 0.000000006 0.000000510 0.000000197 27 6 -0.000000226 0.000000323 0.000000051 28 6 -0.000000293 0.000000567 0.000000034 29 6 -0.000000090 0.000000887 0.000000338 30 6 0.000000059 0.000001090 0.000000592 31 6 0.000000085 0.000000923 0.000000419 32 1 0.000001067 -0.000001142 0.000000114 33 1 0.000000941 0.000000223 0.000000619 34 1 -0.000000174 -0.000000128 -0.000000189 35 1 -0.000000027 0.000000953 0.000000399 36 1 -0.000000017 0.000000288 0.000000125 37 1 0.000000124 -0.000000490 -0.000000113 38 1 0.000000008 -0.000001188 -0.000000508 39 1 -0.000000616 -0.000001310 -0.000000954 40 1 -0.000000493 -0.000000604 -0.000000547 41 1 -0.000000345 0.000000042 -0.000000160 42 1 -0.000000156 0.000001043 0.000000364 43 1 0.000000205 0.000001391 0.000000725 44 1 0.000000646 0.000000445 0.000000639 45 1 0.000000538 0.000000060 0.000000298 46 1 -0.000000777 0.000000537 -0.000000225 47 1 -0.000000785 0.000001034 -0.000000017 48 1 -0.000000688 0.000000985 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000042 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= -1.00D-11 DEPred=-1.36D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.54530324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.322774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391254 9.345362 -0.041545 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110920 11.214482 5.090748 6 7 0 2.125431 10.941165 5.939229 7 7 0 2.681436 12.650955 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766271 4.199838 11.972367 10 6 0 3.039735 11.827364 5.584469 11 6 0 1.459936 12.231507 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379649 15 6 0 -1.369705 7.119356 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772157 19 6 0 2.981167 4.681890 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110569 6.362936 10.063666 22 6 0 0.820035 5.787093 10.912865 23 6 0 2.016340 5.273745 10.389948 24 6 0 2.265929 5.345727 9.012310 25 6 0 1.325507 5.920977 8.171958 26 6 0 0.071779 9.645977 2.730696 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302955 9.709537 0.659562 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884334 6.085032 33 1 0 0.802083 12.631983 3.522958 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210885 8.979394 4.143957 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020663 6.776330 10.485661 38 1 0 0.630854 5.739825 11.979834 39 1 0 3.190894 4.948713 8.607878 40 1 0 1.514014 5.969836 7.105399 41 1 0 1.960967 8.672115 2.421673 42 1 0 0.462184 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087884 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265061 6.519397 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610106 2.852394 0.000000 6 N 5.938579 5.186283 6.195716 3.086688 1.350502 7 N 7.633001 5.326329 5.677801 4.515620 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179037 10 C 7.218844 5.844812 6.183275 4.074113 2.083198 11 C 6.596149 4.018794 5.280786 3.826966 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932704 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179310 20 C 3.982868 7.642691 9.472002 4.748935 6.060293 21 C 4.699278 8.734446 10.829094 6.071582 7.054038 22 C 6.073834 9.959768 11.624504 6.958521 7.964811 23 C 6.764682 10.225740 11.204225 6.763324 8.012095 24 C 6.297186 9.316373 9.898741 5.606876 7.152271 25 C 4.981853 7.997032 8.962358 4.469003 6.128711 26 C 5.267952 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844042 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068842 3.688089 3.682702 32 H 8.006538 6.919790 6.823523 4.796576 3.125392 33 H 6.777107 3.412559 5.102256 4.320579 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746249 11.360598 6.574182 7.303830 38 H 6.770122 10.822109 12.673296 7.979552 8.812595 39 H 7.122450 9.755126 9.735628 5.795056 7.480398 40 H 4.926397 7.377030 7.952517 3.622046 5.632727 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374140 2.555514 4.510065 5.769501 5.444255 44 H 4.150812 2.316421 6.159255 3.361929 2.072212 45 H 3.497261 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463547 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445733 0.000000 9 N 9.194379 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356711 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612068 5.903649 2.477587 10.051342 5.733579 15 C 5.743615 6.945638 3.172190 10.364942 6.792592 16 C 4.717727 6.437403 1.305059 8.894107 5.991221 17 C 6.038448 8.044367 2.306736 7.760535 7.354147 18 C 5.252659 7.378510 1.378669 6.862472 6.560185 19 C 8.261061 10.413450 6.486665 1.163211 9.126783 20 C 5.643294 7.882908 2.462903 5.393126 6.869455 21 C 6.555217 8.806964 3.732660 4.832392 7.736123 22 C 7.280493 9.532288 4.877857 3.510303 8.354864 23 C 7.206973 9.422738 5.089866 2.592215 8.190842 24 C 6.385334 8.562228 4.252119 3.510844 7.372957 25 C 5.552229 7.754778 2.871217 4.833503 6.672262 26 C 4.023640 4.382610 4.427036 11.345403 4.659531 27 C 4.397728 4.502633 5.181923 11.509089 4.787841 28 C 5.483452 5.080324 6.531408 12.822022 5.635272 29 C 6.176062 5.530507 7.208081 13.915275 6.306242 30 C 5.916406 5.428753 6.690540 13.790251 6.208801 31 C 4.909162 4.873857 5.366007 12.571994 5.434685 32 H 2.101058 2.151169 6.370478 9.683260 1.081943 33 H 3.232411 2.149312 6.169839 12.299593 3.147114 34 H 3.262024 5.057118 1.907288 8.163256 4.409800 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932520 3.350790 7.717420 8.207712 37 H 6.921980 9.124870 4.073552 5.635897 8.125360 38 H 8.110278 10.341116 5.835952 3.493201 9.152133 39 H 6.645779 8.713418 4.891960 3.494518 7.515297 40 H 5.142752 7.242274 2.525486 5.647382 6.241129 41 H 4.189133 4.576777 4.923735 10.699352 4.595934 42 H 7.123955 6.257384 8.281095 14.916245 7.131937 43 H 6.713335 6.094534 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223694 3.752560 46 H 5.647806 6.985256 2.990134 9.638227 6.683539 47 H 6.642760 7.932543 3.470415 10.546410 7.752801 48 H 6.086723 6.954826 4.179228 11.326937 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214531 4.789567 4.817725 3.915581 4.672539 18 C 6.681031 4.387797 4.270129 3.670766 4.346688 19 C 10.394235 8.972027 8.928024 8.919940 9.263371 20 C 7.400214 5.369014 5.282797 4.933538 5.478286 21 C 8.386834 6.411899 6.528333 6.146302 6.769059 22 C 9.268965 7.492013 7.594919 7.344601 7.885188 23 C 9.275346 7.683392 7.629001 7.543365 7.934267 24 C 8.393049 6.839679 6.597896 6.599035 6.872938 25 C 7.414566 5.641185 5.342683 5.237063 5.562506 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601433 4.874307 5.925387 34 H 4.414068 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747487 5.877017 4.951739 5.671662 37 H 8.625705 6.564948 6.820689 6.312893 7.046774 38 H 10.104069 8.352774 8.556474 8.275314 8.863564 39 H 8.645926 7.296838 6.939024 7.074729 7.214819 40 H 6.869158 5.155128 4.627045 4.613642 4.791249 41 H 4.047172 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491721 7.770021 32 H 6.777426 7.956292 7.073801 8.928098 7.173414 33 H 5.731558 7.623400 7.225591 11.307019 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675958 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139734 5.008937 9.885368 6.130797 45 H 2.556608 3.927219 3.540230 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083956 47 H 2.690426 4.482099 4.395358 9.435852 5.582045 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077376 9.031161 7.922443 6.712286 27 C 8.698167 9.605363 9.359122 8.136813 7.052806 28 C 10.081416 10.988585 10.717536 9.473043 8.413666 29 C 10.846764 11.853611 11.708623 10.518436 9.377625 30 C 10.332334 11.439336 11.457360 10.361727 9.131682 31 C 8.978980 10.109985 10.189819 9.146865 7.884985 32 H 7.949173 8.401123 8.133640 7.370192 6.859662 33 H 9.105754 10.072913 10.137733 9.239337 8.180756 34 H 5.103193 5.998816 5.846317 4.729865 3.535683 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247644 9.040211 8.662874 7.388800 6.406118 42 H 11.923830 12.919573 12.745510 11.534616 10.415800 43 H 11.065131 12.224331 12.325102 11.275020 10.012258 44 H 7.095295 8.254028 8.567335 7.791136 6.554766 45 H 5.426164 6.526802 6.825726 6.107314 4.917472 46 H 6.440710 7.428298 7.307536 6.150624 4.920052 47 H 6.779491 7.936280 8.091795 7.127103 5.814748 48 H 7.831961 8.934998 8.935015 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616327 6.436192 7.197888 7.207486 33 H 3.174469 3.708084 4.121965 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340730 9.143897 10.514520 11.166445 10.527525 38 H 10.055701 10.629356 12.014944 12.850705 12.390321 39 H 8.144595 8.173934 9.455447 10.593017 10.578309 40 H 5.893393 6.117255 7.455114 8.467753 8.313737 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007327 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040855 4.990952 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860975 8.761010 8.544527 5.215983 5.207847 37 H 9.150445 8.404550 9.278487 5.631542 6.818162 38 H 11.044735 9.156208 10.910999 7.022301 8.942664 39 H 9.441111 7.424133 9.518165 5.019127 8.084070 40 H 7.126779 6.495289 7.597692 2.752106 5.630493 41 H 3.369654 5.280616 4.270409 3.172604 4.523829 42 H 3.390749 7.979088 4.876926 6.933497 6.066673 43 H 2.136507 7.995584 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426850 6.270548 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312203 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804092 10.085929 7.324314 5.425806 42 H 11.096136 12.249493 13.922050 11.567584 9.485586 43 H 9.734724 11.177366 13.144229 11.543613 9.235715 44 H 6.030636 7.107260 9.061312 8.306254 6.113473 45 H 4.832596 5.528759 7.345087 6.678523 4.606660 46 H 5.807077 6.876322 8.453216 6.377322 4.041515 47 H 5.372208 6.965013 8.864989 7.545781 5.158442 48 H 6.702996 8.111937 9.924033 8.087222 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557333 5.128208 4.538724 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672080056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3189 2731. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000006 0.000000734 0.000000254 2 9 0.000000308 0.000001100 0.000000684 3 9 -0.000000461 0.000000349 -0.000000120 4 8 -0.000000168 -0.000000054 -0.000000104 5 7 0.000000637 -0.000000010 0.000000320 6 7 0.000000882 -0.000000698 0.000000163 7 7 0.000000919 -0.000000477 0.000000393 8 7 -0.000000296 0.000000090 -0.000000095 9 7 -0.000000420 -0.000002052 -0.000001155 10 6 0.000000931 -0.000000789 0.000000266 11 6 0.000001065 -0.000000131 0.000000425 12 6 0.000000409 0.000000096 0.000000418 13 6 0.000000065 0.000000371 0.000000107 14 6 -0.000000200 0.000000684 0.000000209 15 6 -0.000000606 0.000000780 -0.000000033 16 6 -0.000000053 0.000000474 0.000000061 17 6 -0.000000007 0.000000264 0.000000147 18 6 -0.000000143 -0.000000069 -0.000000076 19 6 -0.000000328 -0.000001758 -0.000000938 20 6 -0.000000204 -0.000000487 -0.000000264 21 6 -0.000000016 -0.000000640 -0.000000303 22 6 -0.000000075 -0.000001042 -0.000000526 23 6 -0.000000375 -0.000001256 -0.000000770 24 6 -0.000000461 -0.000001149 -0.000000802 25 6 -0.000000365 -0.000000773 -0.000000538 26 6 -0.000000035 0.000000539 0.000000230 27 6 -0.000000230 0.000000363 0.000000009 28 6 -0.000000232 0.000000489 0.000000125 29 6 -0.000000137 0.000000919 0.000000312 30 6 0.000000084 0.000001106 0.000000483 31 6 0.000000161 0.000000889 0.000000533 32 1 0.000001018 -0.000001124 0.000000104 33 1 0.000000929 0.000000164 0.000000652 34 1 -0.000000164 -0.000000145 -0.000000140 35 1 -0.000000044 0.000000929 0.000000388 36 1 0.000000048 0.000000273 0.000000157 37 1 0.000000124 -0.000000435 -0.000000130 38 1 0.000000034 -0.000001171 -0.000000512 39 1 -0.000000626 -0.000001340 -0.000000945 40 1 -0.000000531 -0.000000606 -0.000000594 41 1 -0.000000333 0.000000057 -0.000000196 42 1 -0.000000156 0.000001042 0.000000363 43 1 0.000000194 0.000001392 0.000000730 44 1 0.000000653 0.000000475 0.000000548 45 1 0.000000527 0.000000045 0.000000369 46 1 -0.000000824 0.000000542 -0.000000247 47 1 -0.000000803 0.000001042 -0.000000007 48 1 -0.000000691 0.000000998 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000027 Search for a local minimum. Step number 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= 9.09D-13 DEPred=-1.32D-11 R=-6.88D-02 Trust test=-6.88D-02 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.33760890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 -0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-4.448856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699205 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391260 9.345369 -0.041542 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110914 11.214486 5.090747 6 7 0 2.125431 10.941171 5.939222 7 7 0 2.681420 12.650973 4.565656 8 7 0 -0.489313 7.380102 6.492297 9 7 0 3.766263 4.199822 11.972365 10 6 0 3.039727 11.827378 5.584465 11 6 0 1.459922 12.231518 4.281597 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681877 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110557 6.362958 10.063669 22 6 0 0.820045 5.787111 10.912868 23 6 0 2.016337 5.273737 10.389947 24 6 0 2.265915 5.345696 9.012306 25 6 0 1.325496 5.920950 8.171954 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974577 28 6 0 1.302959 9.709541 0.659564 29 6 0 0.339078 10.493225 0.044144 30 6 0 -0.779464 10.860587 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997221 11.884352 6.085026 33 1 0 0.802063 12.631994 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979389 4.143954 36 1 0 -2.733836 7.070018 8.960851 37 1 0 -1.020641 6.776374 10.485666 38 1 0 0.630873 5.739862 11.979839 39 1 0 3.190870 4.948661 8.607872 40 1 0 1.513994 5.969792 7.105393 41 1 0 1.960973 8.672120 2.421674 42 1 0 0.462187 10.806228 -0.986530 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941692 11.087879 4.836112 45 1 0 -0.251798 10.115164 6.146514 46 1 0 -0.489970 6.497024 3.635542 47 1 0 -2.265052 6.519392 3.637531 48 1 0 -1.371432 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884315 5.610105 2.852397 0.000000 6 N 5.938576 5.186279 6.195708 3.086687 1.350502 7 N 7.632993 5.326324 5.677806 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141585 9.011318 10.179050 10 C 7.218841 5.844807 6.183271 4.074117 2.083198 11 C 6.596140 4.018789 5.280794 3.826974 1.345691 12 C 4.088691 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060297 21 C 4.699279 8.734438 10.829089 6.071575 7.054026 22 C 6.073834 9.959763 11.624501 6.958516 7.964804 23 C 6.764681 10.225741 11.204228 6.763326 8.012105 24 C 6.297185 9.316380 9.898751 5.606886 7.152297 25 C 4.981851 7.997039 8.962367 4.469014 6.128737 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155982 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006536 6.919785 6.823517 4.796580 3.125392 33 H 6.777095 3.412554 5.102272 4.320589 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040931 6.851017 37 H 4.423467 8.746234 11.360587 6.574168 7.303802 38 H 6.770123 10.822100 12.673289 7.979543 8.812579 39 H 7.122448 9.755139 9.735645 5.795073 7.480438 40 H 4.926394 7.377043 7.952534 3.622069 5.632770 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150801 2.316419 6.159256 3.361929 2.072212 45 H 3.497254 3.846016 6.772768 2.721228 2.044539 46 H 4.208532 4.651719 5.471335 2.630653 5.189884 47 H 3.463554 4.388917 6.572897 3.945770 5.962625 48 H 4.611347 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452414 6.445741 0.000000 9 N 9.194397 11.289738 7.632513 0.000000 10 C 1.321800 1.358184 5.749483 9.975607 0.000000 11 C 2.203547 1.322380 5.676527 11.356728 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970500 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172187 10.364936 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991223 17 C 6.038448 8.044363 2.306736 7.760534 7.354147 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261078 10.413471 6.486665 1.163211 9.126806 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555207 8.806953 3.732658 4.832392 7.736114 22 C 7.280488 9.532283 4.877856 3.510303 8.354860 23 C 7.206987 9.422756 5.089865 2.592215 8.190861 24 C 6.385368 8.562267 4.252121 3.510843 7.372997 25 C 5.552261 7.754813 2.871219 4.833503 6.672300 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635268 29 C 6.176055 5.530507 7.208082 13.915278 6.306237 30 C 5.916400 5.428750 6.690540 13.790254 6.208795 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151169 6.370488 9.683290 1.081943 33 H 3.232411 2.149312 6.169842 12.299608 3.147114 34 H 3.262027 5.057128 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932514 3.350790 7.717418 8.207710 37 H 6.921954 9.124839 4.073548 5.635898 8.125331 38 H 8.110263 10.341098 5.835950 3.493201 9.152117 39 H 6.645827 8.713475 4.891963 3.494518 7.515356 40 H 5.142803 7.242329 2.525490 5.647383 6.241186 41 H 4.189127 4.576786 4.923737 10.699356 4.595934 42 H 7.123948 6.257383 8.281096 14.916249 7.131931 43 H 6.713329 6.094529 7.452685 14.704771 6.976025 44 H 3.262762 3.955168 4.085977 10.978902 4.118081 45 H 2.525168 4.187267 2.767046 9.223700 3.752561 46 H 5.647805 6.985264 2.990130 9.638220 6.683542 47 H 6.642760 7.932546 3.470413 10.546404 7.752803 48 H 6.086720 6.954829 4.179225 11.326931 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214524 4.789561 4.817723 3.915582 4.672542 18 C 6.681032 4.387795 4.270129 3.670766 4.346688 19 C 10.394250 8.972033 8.928027 8.919939 9.263367 20 C 7.400219 5.369015 5.282798 4.933538 5.478284 21 C 8.386821 6.411887 6.528326 6.146300 6.769060 22 C 9.268958 7.492005 7.594914 7.344599 7.885188 23 C 9.275358 7.683396 7.629003 7.543365 7.934263 24 C 8.393080 6.839695 6.597905 6.599037 6.872930 25 C 7.414595 5.641202 5.342693 5.237064 5.562499 26 C 3.319224 2.518462 1.525002 2.538021 2.997936 27 C 3.752184 3.588007 2.534612 3.622775 3.664312 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372146 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414076 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747480 5.877015 4.951739 5.671665 37 H 8.625675 6.564924 6.820675 6.312889 7.046778 38 H 10.104052 8.352759 8.556465 8.275312 8.863566 39 H 8.645973 7.296863 6.939039 7.074732 7.214809 40 H 6.869204 5.155157 4.627064 4.613645 4.791237 41 H 4.047182 3.828714 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875443 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956293 7.073809 8.928125 7.173427 33 H 5.731556 7.623391 7.225590 11.307032 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139726 5.008933 9.885372 6.130795 45 H 2.556606 3.927212 3.540227 8.132844 4.485808 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395358 9.435846 5.582044 48 H 3.436362 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036414 9.077371 9.031163 7.922452 6.712295 27 C 8.698161 9.605359 9.359124 8.136823 7.052816 28 C 10.081411 10.988580 10.717538 9.473053 8.413676 29 C 10.846758 11.853606 11.708625 10.518445 9.377634 30 C 10.332327 11.439331 11.457362 10.361735 9.131690 31 C 8.978973 10.109980 10.189821 9.146874 7.884993 32 H 7.949165 8.401122 8.133663 7.370238 6.859704 33 H 9.105740 10.072904 10.137744 9.239365 8.180782 34 H 5.103187 5.998811 5.846318 4.729874 3.535694 35 H 6.804418 8.074364 8.403194 7.546276 6.171289 36 H 2.932190 4.252798 5.275708 5.288993 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388810 6.406129 42 H 11.923824 12.919569 12.745512 11.534625 10.415809 43 H 11.065124 12.224326 12.325103 11.275028 10.012265 44 H 7.095282 8.254018 8.567338 7.791149 6.554780 45 H 5.426150 6.526792 6.825730 6.107329 4.917489 46 H 6.440710 7.428296 7.307530 6.150614 4.920042 47 H 6.779496 7.936283 8.091791 7.127091 5.814737 48 H 7.831961 8.934996 8.935010 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197881 7.207479 33 H 3.174477 3.708097 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340717 9.143885 10.514508 11.166432 10.527511 38 H 10.055692 10.629348 12.014936 12.850697 12.390312 39 H 8.144610 8.173950 9.455463 10.593032 10.578324 40 H 5.893410 6.117273 7.455131 8.467769 8.313751 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731945 5.436458 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040862 4.990960 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761011 8.544516 5.215982 5.207847 37 H 9.150431 8.404523 9.278455 5.631530 6.818157 38 H 11.044726 9.156193 10.910981 7.022293 8.942662 39 H 9.441125 7.424200 9.518207 5.019142 8.084074 40 H 7.126794 6.495351 7.597735 2.752128 5.630497 41 H 3.369654 5.280614 4.270424 3.172605 4.523829 42 H 3.390749 7.979080 4.876935 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558526 3.022953 46 H 4.246894 7.426853 6.270557 2.645871 3.063030 47 H 4.426082 8.601691 6.839900 3.874084 2.512167 48 H 3.062229 7.887435 5.749508 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804081 10.085922 7.324331 5.425826 42 H 11.096135 12.249481 13.922041 11.567599 9.485601 43 H 9.734721 11.177352 13.144219 11.543627 9.235728 44 H 6.030627 7.107234 9.061296 8.306277 6.113497 45 H 4.832589 5.528732 7.345070 6.678548 4.606689 46 H 5.807080 6.876326 8.453217 6.377309 4.041499 47 H 5.372213 6.965024 8.864996 7.545765 5.158422 48 H 6.703000 8.111939 9.924033 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390570 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981361 4.904993 4.824704 48 H 3.557333 5.128209 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669471204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2569. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2569. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3119 1485. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000006 0.000000718 0.000000342 2 9 0.000000318 0.000001113 0.000000664 3 9 -0.000000452 0.000000333 -0.000000116 4 8 -0.000000135 -0.000000040 -0.000000128 5 7 0.000000743 -0.000000217 0.000000330 6 7 0.000000704 -0.000000512 0.000000224 7 7 0.000001085 -0.000000533 0.000000357 8 7 -0.000000137 0.000000051 -0.000000099 9 7 -0.000000377 -0.000002081 -0.000001118 10 6 0.000000955 -0.000000821 0.000000225 11 6 0.000000849 -0.000000098 0.000000524 12 6 0.000000520 0.000000205 0.000000349 13 6 0.000000019 0.000000317 0.000000194 14 6 -0.000000181 0.000000650 0.000000170 15 6 -0.000000660 0.000000829 -0.000000014 16 6 -0.000000188 0.000000435 0.000000153 17 6 -0.000000053 0.000000282 0.000000086 18 6 -0.000000136 -0.000000027 -0.000000124 19 6 -0.000000556 -0.000001594 -0.000001144 20 6 -0.000000189 -0.000000472 -0.000000365 21 6 -0.000000036 -0.000000669 -0.000000250 22 6 -0.000000000 -0.000001109 -0.000000553 23 6 -0.000000219 -0.000001349 -0.000000696 24 6 -0.000000464 -0.000001140 -0.000000632 25 6 -0.000000361 -0.000000736 -0.000000560 26 6 -0.000000009 0.000000519 0.000000227 27 6 -0.000000214 0.000000329 0.000000029 28 6 -0.000000270 0.000000545 0.000000055 29 6 -0.000000107 0.000000899 0.000000338 30 6 0.000000078 0.000001092 0.000000548 31 6 0.000000098 0.000000918 0.000000444 32 1 0.000001036 -0.000001145 0.000000104 33 1 0.000000921 0.000000198 0.000000618 34 1 -0.000000166 -0.000000139 -0.000000165 35 1 -0.000000034 0.000000943 0.000000396 36 1 0.000000009 0.000000286 0.000000132 37 1 0.000000114 -0.000000473 -0.000000125 38 1 0.000000001 -0.000001179 -0.000000525 39 1 -0.000000632 -0.000001301 -0.000000961 40 1 -0.000000510 -0.000000591 -0.000000577 41 1 -0.000000334 0.000000042 -0.000000168 42 1 -0.000000156 0.000001041 0.000000369 43 1 0.000000204 0.000001390 0.000000731 44 1 0.000000643 0.000000466 0.000000608 45 1 0.000000545 0.000000055 0.000000323 46 1 -0.000000791 0.000000539 -0.000000231 47 1 -0.000000790 0.000001040 -0.000000013 48 1 -0.000000689 0.000000993 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000034 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= 4.41D-11 DEPred=-4.45D-12 R=-9.92D+00 Trust test=-9.92D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.45312496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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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 0.000023 0.000004 NO Predicted change in Energy=-9.456866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699205 2 9 0 -1.993399 10.817138 2.790044 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083783 8.428268 4.480475 5 7 0 1.110923 11.214482 5.090746 6 7 0 2.125434 10.941165 5.939227 7 7 0 2.681441 12.650952 4.565648 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766271 4.199840 11.972367 10 6 0 3.039739 11.827362 5.584465 11 6 0 1.459940 12.231505 4.281589 12 6 0 -0.109707 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369707 7.119358 3.455902 16 6 0 -1.475291 7.895661 5.810218 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681891 11.262228 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110575 6.362923 10.063665 22 6 0 0.820029 5.787080 10.912864 23 6 0 2.016340 5.273746 10.389949 24 6 0 2.265935 5.345741 9.012313 25 6 0 1.325513 5.920991 8.171961 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709535 0.659561 29 6 0 0.339074 10.493222 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997231 11.884332 6.085029 33 1 0 0.802087 12.631980 3.522953 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979397 4.143959 36 1 0 -2.733843 7.070007 8.960848 37 1 0 -1.020675 6.776306 10.485660 38 1 0 0.630842 5.739802 11.979831 39 1 0 3.190905 4.948738 8.607882 40 1 0 1.514025 5.969859 7.105403 41 1 0 1.960965 8.672112 2.421672 42 1 0 0.462182 10.806224 -0.986532 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941685 11.087886 4.836113 45 1 0 -0.251795 10.115168 6.146514 46 1 0 -0.489981 6.497028 3.635540 47 1 0 -2.265064 6.519400 3.637535 48 1 0 -1.371446 7.427341 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446987 3.884318 5.610106 2.852394 0.000000 6 N 5.938583 5.186283 6.195718 3.086689 1.350502 7 N 7.633005 5.326328 5.677799 4.515619 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179037 10 C 7.218849 5.844812 6.183275 4.074113 2.083198 11 C 6.596153 4.018793 5.280785 3.826964 1.345691 12 C 4.088702 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268573 17 C 1.714640 6.346359 9.526145 4.977155 5.927503 18 C 2.543228 6.358949 8.775520 4.072238 5.347597 19 C 8.188873 11.582981 12.242191 7.976690 9.179310 20 C 3.982869 7.642692 9.472002 4.748936 6.060295 21 C 4.699278 8.734450 10.829098 6.071587 7.054049 22 C 6.073834 9.959772 11.624508 6.958525 7.964820 23 C 6.764682 10.225740 11.204226 6.763325 8.012095 24 C 6.297187 9.316369 9.898738 5.606872 7.152262 25 C 4.981853 7.997029 8.962354 4.468998 6.128701 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611390 1.354436 4.068842 3.688089 3.682702 32 H 8.006542 6.919789 6.823525 4.796577 3.125392 33 H 6.777111 3.412558 5.102253 4.320577 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040934 6.851027 37 H 4.423466 8.746257 11.360605 6.574190 7.303849 38 H 6.770122 10.822115 12.673302 7.979559 8.812609 39 H 7.122451 9.755120 9.735622 5.795048 7.480382 40 H 4.926398 7.377022 7.952509 3.622034 5.632708 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444254 44 H 4.150815 2.316420 6.159255 3.361929 2.072212 45 H 3.497266 3.846016 6.772769 2.721229 2.044538 46 H 4.208526 4.651718 5.471329 2.630653 5.189883 47 H 3.463543 4.388917 6.572895 3.945770 5.962625 48 H 4.611341 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445733 0.000000 9 N 9.194378 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975582 0.000000 11 C 2.203547 1.322380 5.676521 11.356710 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970499 10.011733 4.295823 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743616 6.945637 3.172191 10.364943 6.792592 16 C 4.717729 6.437404 1.305059 8.894107 5.991222 17 C 6.038453 8.044372 2.306736 7.760535 7.354152 18 C 5.252662 7.378513 1.378669 6.862472 6.560188 19 C 8.261061 10.413450 6.486665 1.163211 9.126784 20 C 5.643296 7.882910 2.462904 5.393126 6.869457 21 C 6.555229 8.806978 3.732661 4.832392 7.736137 22 C 7.280504 9.532299 4.877858 3.510302 8.354876 23 C 7.206973 9.422738 5.089866 2.592215 8.190843 24 C 6.385324 8.562218 4.252119 3.510843 7.372946 25 C 5.552218 7.754767 2.871216 4.833503 6.672251 26 C 4.023641 4.382609 4.427036 11.345403 4.659531 27 C 4.397729 4.502631 5.181923 11.509090 4.787842 28 C 5.483454 5.080323 6.531408 12.822022 5.635273 29 C 6.176063 5.530506 7.208081 13.915275 6.306242 30 C 5.916407 5.428752 6.690540 13.790251 6.208800 31 C 4.909162 4.873856 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370479 9.683260 1.081943 33 H 3.232411 2.149312 6.169838 12.299592 3.147114 34 H 3.262024 5.057117 1.907288 8.163256 4.409800 35 H 5.086765 6.131312 3.322083 10.947809 6.144511 36 H 6.908591 8.932526 3.350790 7.717421 8.207718 37 H 6.922002 9.124892 4.073554 5.635897 8.125383 38 H 8.110295 10.341134 5.835954 3.493201 9.152152 39 H 6.645761 8.713398 4.891959 3.494518 7.515276 40 H 5.142730 7.242251 2.525484 5.647382 6.241105 41 H 4.189135 4.576776 4.923735 10.699352 4.595935 42 H 7.123956 6.257382 8.281095 14.916245 7.131937 43 H 6.713335 6.094532 7.452685 14.704768 6.976031 44 H 3.262761 3.955170 4.085977 10.978896 4.118082 45 H 2.525165 4.187268 2.767045 9.223694 3.752560 46 H 5.647807 6.985255 2.990135 9.638228 6.683539 47 H 6.642761 7.932542 3.470416 10.546411 7.752802 48 H 6.086724 6.954825 4.179229 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214535 4.789571 4.817726 3.915581 4.672537 18 C 6.681034 4.387799 4.270130 3.670766 4.346688 19 C 10.394234 8.972027 8.928024 8.919940 9.263372 20 C 7.400216 5.369015 5.282798 4.933538 5.478286 21 C 8.386845 6.411907 6.528338 6.146304 6.769058 22 C 9.268975 7.492020 7.594923 7.344602 7.885188 23 C 9.275346 7.683392 7.629002 7.543365 7.934268 24 C 8.393039 6.839672 6.597892 6.599035 6.872940 25 C 7.414556 5.641178 5.342678 5.237062 5.562509 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715286 5.090103 4.354547 5.125932 5.093426 30 C 4.372145 4.400193 3.851721 4.424444 4.634137 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601432 4.874305 5.925385 34 H 4.414067 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131687 5.747490 5.877019 4.951739 5.671660 37 H 8.625725 6.564963 6.820698 6.312896 7.046772 38 H 10.104085 8.352784 8.556480 8.275316 8.863562 39 H 8.645909 7.296827 6.939017 7.074728 7.214823 40 H 6.869138 5.155113 4.627035 4.613640 4.791254 41 H 4.047171 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056733 43 H 5.013517 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178995 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777427 7.956297 7.073804 8.928098 7.173417 33 H 5.731558 7.623404 7.225593 11.307018 8.092835 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940737 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379929 5.139737 5.008939 9.885367 6.130798 45 H 2.556609 3.927223 3.540232 8.132838 4.485809 46 H 2.766990 4.796156 4.187603 8.573795 5.083957 47 H 2.690425 4.482097 4.395357 9.435852 5.582045 48 H 3.436361 5.706849 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077380 9.031161 7.922440 6.712282 27 C 8.698171 9.605367 9.359122 8.136810 7.052802 28 C 10.081421 10.988588 10.717536 9.473040 8.413663 29 C 10.846768 11.853615 11.708623 10.518433 9.377621 30 C 10.332338 11.439340 11.457361 10.361724 9.131678 31 C 8.978985 10.109989 10.189820 9.146862 7.884981 32 H 7.949188 8.401136 8.133641 7.370180 6.859650 33 H 9.105764 10.072922 10.137734 9.239328 8.180747 34 H 5.103197 5.998819 5.846317 4.729861 3.535678 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932185 4.252796 5.275711 5.289000 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247648 9.040215 8.662875 7.388796 6.406114 42 H 11.923834 12.919577 12.745510 11.534612 10.415797 43 H 11.065136 12.224335 12.325102 11.275017 10.012255 44 H 7.095303 8.254034 8.567335 7.791129 6.554760 45 H 5.426173 6.526809 6.825726 6.107307 4.917464 46 H 6.440709 7.428297 7.307538 6.150628 4.920056 47 H 6.779488 7.936277 8.091796 7.127108 5.814753 48 H 7.831960 8.934997 8.935016 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616328 6.436193 7.197889 7.207486 33 H 3.174466 3.708081 4.121961 4.109840 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340739 9.143905 10.514527 11.166452 10.527532 38 H 10.055707 10.629362 12.014950 12.850711 12.390327 39 H 8.144588 8.173927 9.455440 10.593011 10.578303 40 H 5.893384 6.117246 7.455105 8.467746 8.313729 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717380 6.142555 5.438061 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637023 5.956951 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990950 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860976 8.761017 8.544532 5.215984 5.207847 37 H 9.150453 8.404574 9.278505 5.631550 6.818165 38 H 11.044741 9.156228 10.911014 7.022306 8.942666 39 H 9.441105 7.424110 9.518149 5.019121 8.084068 40 H 7.126771 6.495265 7.597674 2.752094 5.630490 41 H 3.369654 5.280617 4.270406 3.172604 4.523829 42 H 3.390749 7.979089 4.876923 6.933497 6.066672 43 H 2.136507 7.995583 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022951 46 H 4.246891 7.426851 6.270546 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512168 48 H 3.062227 7.887436 5.749499 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312197 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306941 0.000000 40 H 4.764177 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804099 10.085935 7.324307 5.425796 42 H 11.096136 12.249501 13.922056 11.567577 9.485578 43 H 9.734725 11.177374 13.144234 11.543607 9.235708 44 H 6.030639 7.107274 9.061322 8.306243 6.113459 45 H 4.832601 5.528775 7.345098 6.678511 4.606644 46 H 5.807075 6.876320 8.453214 6.377328 4.041522 47 H 5.372204 6.965006 8.864985 7.545788 5.158451 48 H 6.702995 8.111936 9.924032 8.087225 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410516 47 H 4.896102 6.869987 5.981360 4.904995 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671752295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000016 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3359. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3167 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3110 758. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000034 0.000000735 0.000000279 2 9 0.000000306 0.000001100 0.000000687 3 9 -0.000000459 0.000000349 -0.000000120 4 8 -0.000000151 -0.000000060 -0.000000097 5 7 0.000000632 -0.000000120 0.000000379 6 7 0.000000820 -0.000000648 0.000000101 7 7 0.000001045 -0.000000490 0.000000473 8 7 -0.000000293 0.000000101 -0.000000130 9 7 -0.000000451 -0.000002030 -0.000001185 10 6 0.000000938 -0.000000745 0.000000219 11 6 0.000001006 -0.000000155 0.000000455 12 6 0.000000443 0.000000144 0.000000425 13 6 0.000000036 0.000000358 0.000000114 14 6 -0.000000197 0.000000701 0.000000208 15 6 -0.000000611 0.000000784 -0.000000032 16 6 0.000000015 0.000000430 0.000000115 17 6 -0.000000042 0.000000265 0.000000147 18 6 -0.000000146 -0.000000052 -0.000000114 19 6 -0.000000228 -0.000001820 -0.000000845 20 6 -0.000000183 -0.000000501 -0.000000238 21 6 -0.000000061 -0.000000616 -0.000000335 22 6 -0.000000130 -0.000001020 -0.000000512 23 6 -0.000000364 -0.000001264 -0.000000772 24 6 -0.000000457 -0.000001141 -0.000000858 25 6 -0.000000394 -0.000000749 -0.000000578 26 6 -0.000000057 0.000000549 0.000000229 27 6 -0.000000224 0.000000360 0.000000006 28 6 -0.000000232 0.000000496 0.000000118 29 6 -0.000000145 0.000000923 0.000000319 30 6 0.000000093 0.000001101 0.000000484 31 6 0.000000172 0.000000884 0.000000521 32 1 0.000001011 -0.000001129 0.000000102 33 1 0.000000893 0.000000186 0.000000610 34 1 -0.000000171 -0.000000142 -0.000000144 35 1 -0.000000044 0.000000930 0.000000384 36 1 0.000000057 0.000000279 0.000000148 37 1 0.000000142 -0.000000438 -0.000000133 38 1 0.000000035 -0.000001169 -0.000000482 39 1 -0.000000609 -0.000001355 -0.000000951 40 1 -0.000000537 -0.000000612 -0.000000576 41 1 -0.000000329 0.000000054 -0.000000194 42 1 -0.000000155 0.000001041 0.000000364 43 1 0.000000194 0.000001390 0.000000732 44 1 0.000000650 0.000000473 0.000000546 45 1 0.000000533 0.000000045 0.000000350 46 1 -0.000000819 0.000000540 -0.000000245 47 1 -0.000000803 0.000001041 -0.000000008 48 1 -0.000000691 0.000000998 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000609 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 0.000000029 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= 1.05D-11 DEPred=-9.46D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.75809930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-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 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 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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=-6.490464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083786 8.428270 4.480476 5 7 0 1.110916 11.214485 5.090747 6 7 0 2.125431 10.941169 5.939224 7 7 0 2.681425 12.650969 4.565656 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766265 4.199826 11.972366 10 6 0 3.039730 11.827375 5.584466 11 6 0 1.459926 12.231516 4.281596 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379648 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016338 5.273739 10.389948 24 6 0 2.265919 5.345705 9.012308 25 6 0 1.325499 5.920958 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884347 6.085028 33 1 0 0.802069 12.631992 3.522965 34 1 0 0.898580 7.980670 5.330049 35 1 0 -2.210883 8.979390 4.143955 36 1 0 -2.733838 7.070015 8.960850 37 1 0 -1.020647 6.776362 10.485665 38 1 0 0.630867 5.739852 11.979838 39 1 0 3.190877 4.948676 8.607874 40 1 0 1.514000 5.969804 7.105395 41 1 0 1.960971 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087881 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884316 5.610106 2.852396 0.000000 6 N 5.938578 5.186280 6.195710 3.086687 1.350502 7 N 7.632996 5.326326 5.677806 4.515628 2.192191 8 N 2.556053 5.270877 7.406148 2.760566 4.384924 9 N 9.349230 12.699510 13.141585 9.011318 10.179047 10 C 7.218842 5.844809 6.183273 4.074116 2.083198 11 C 6.596143 4.018790 5.280793 3.826972 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179319 20 C 3.982868 7.642691 9.472004 4.748936 6.060296 21 C 4.699279 8.734440 10.829091 6.071577 7.054029 22 C 6.073834 9.959764 11.624502 6.958517 7.964806 23 C 6.764682 10.225740 11.204228 6.763326 8.012102 24 C 6.297185 9.316378 9.898749 5.606884 7.152290 25 C 4.981852 7.997037 8.962365 4.469011 6.128729 26 C 5.267951 2.374889 3.627073 2.359808 3.018254 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715113 31 C 5.611387 1.354436 4.068841 3.688089 3.682700 32 H 8.006537 6.919786 6.823520 4.796579 3.125392 33 H 6.777099 3.412556 5.102269 4.320587 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249601 35 H 2.845804 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746238 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812583 39 H 7.122449 9.755135 9.735641 5.795068 7.480427 40 H 4.926394 7.377039 7.952530 3.622062 5.632758 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125425 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150805 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772769 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194392 11.289732 7.632513 0.000000 10 C 1.321800 1.358184 5.749480 9.975601 0.000000 11 C 2.203547 1.322380 5.676525 11.356724 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038449 8.044364 2.306736 7.760534 7.354147 18 C 5.252663 7.378513 1.378669 6.862472 6.560189 19 C 8.261073 10.413466 6.486665 1.163211 9.126800 20 C 5.643300 7.882915 2.462904 5.393125 6.869463 21 C 6.555210 8.806956 3.732658 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354862 23 C 7.206983 9.422751 5.089866 2.592215 8.190856 24 C 6.385358 8.562257 4.252120 3.510843 7.372986 25 C 5.552252 7.754804 2.871219 4.833503 6.672290 26 C 4.023636 4.382612 4.427037 11.345405 4.659529 27 C 4.397723 4.502638 5.181924 11.509093 4.787840 28 C 5.483447 5.080328 6.531409 12.822025 5.635270 29 C 6.176057 5.530508 7.208082 13.915278 6.306239 30 C 5.916402 5.428752 6.690540 13.790254 6.208797 31 C 4.909158 4.873856 5.366007 12.571996 5.434682 32 H 2.101058 2.151168 6.370485 9.683282 1.081943 33 H 3.232411 2.149312 6.169841 12.299604 3.147114 34 H 3.262025 5.057125 1.907289 8.163257 4.409805 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932516 3.350790 7.717418 8.207711 37 H 6.921962 9.124848 4.073549 5.635898 8.125339 38 H 8.110268 10.341103 5.835951 3.493201 9.152122 39 H 6.645814 8.713460 4.891962 3.494518 7.515340 40 H 5.142788 7.242314 2.525489 5.647382 6.241170 41 H 4.189128 4.576785 4.923736 10.699356 4.595935 42 H 7.123950 6.257385 8.281096 14.916248 7.131933 43 H 6.713331 6.094531 7.452685 14.704770 6.976028 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223698 3.752561 46 H 5.647806 6.985263 2.990132 9.638222 6.683542 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681032 4.387796 4.270129 3.670766 4.346688 19 C 10.394246 8.972031 8.928026 8.919939 9.263368 20 C 7.400218 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268960 7.492007 7.594915 7.344599 7.885188 23 C 9.275355 7.683395 7.629003 7.543365 7.934264 24 C 8.393071 6.839690 6.597903 6.599037 6.872933 25 C 7.414588 5.641197 5.342690 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752183 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655283 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372147 4.400193 3.851721 4.424444 4.634138 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637670 7.643384 33 H 1.081055 2.858711 3.601437 4.874308 5.925391 34 H 4.414074 2.665861 1.923668 2.470437 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625683 6.564931 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645960 7.296856 6.939035 7.074731 7.214812 40 H 6.869191 5.155149 4.627059 4.613644 4.791241 41 H 4.047180 3.828714 2.726224 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091295 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616151 11.491723 7.770021 32 H 6.777429 7.956293 7.073807 8.928118 7.173423 33 H 5.731557 7.623394 7.225590 11.307029 8.092836 34 H 2.423436 4.173218 3.158107 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059195 9.629652 13.924256 10.616625 43 H 6.521812 8.787464 8.671936 13.627274 9.876284 44 H 3.379925 5.139729 5.008935 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482103 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077372 9.031162 7.922450 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052813 28 C 10.081413 10.988582 10.717538 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332329 11.439333 11.457362 10.361733 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949168 8.401122 8.133657 7.370225 6.859693 33 H 9.105743 10.072906 10.137741 9.239357 8.180775 34 H 5.103188 5.998812 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040209 8.662877 7.388808 6.406127 42 H 11.923826 12.919570 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012263 44 H 7.095286 8.254021 8.567337 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107325 4.917485 46 H 6.440711 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627693 5.616324 6.436188 7.197884 7.207482 33 H 3.174475 3.708095 4.121976 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514511 11.166435 10.527515 38 H 10.055695 10.629350 12.014938 12.850700 12.390314 39 H 8.144606 8.173946 9.455459 10.593028 10.578320 40 H 5.893405 6.117268 7.455126 8.467765 8.313747 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653420 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040860 4.990958 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761011 8.544520 5.215982 5.207847 37 H 9.150434 8.404530 9.278464 5.631533 6.818158 38 H 11.044728 9.156197 10.910986 7.022295 8.942663 39 H 9.441121 7.424182 9.518196 5.019138 8.084073 40 H 7.126790 6.495333 7.597723 2.752122 5.630496 41 H 3.369654 5.280615 4.270421 3.172605 4.523829 42 H 3.390749 7.979083 4.876934 6.933497 6.066671 43 H 2.136507 7.995578 4.120279 6.556898 4.579149 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246893 7.426853 6.270555 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887436 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302929 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804084 10.085924 7.324327 5.425821 42 H 11.096135 12.249484 13.922044 11.567595 9.485597 43 H 9.734722 11.177355 13.144222 11.543623 9.235724 44 H 6.030630 7.107241 9.061301 8.306271 6.113490 45 H 4.832592 5.528740 7.345075 6.678541 4.606681 46 H 5.807078 6.876325 8.453217 6.377313 4.041504 47 H 5.372211 6.965021 8.864994 7.545770 5.158428 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766695 4.410516 47 H 4.896104 6.869988 5.981360 4.904994 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669743159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3511 3364. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000070 0.000000735 0.000000358 2 9 0.000000317 0.000001112 0.000000664 3 9 -0.000000444 0.000000330 -0.000000118 4 8 -0.000000148 -0.000000038 -0.000000117 5 7 0.000000908 -0.000000257 0.000000434 6 7 0.000000536 -0.000000458 0.000000086 7 7 0.000001203 -0.000000433 0.000000322 8 7 -0.000000190 0.000000038 -0.000000020 9 7 -0.000000426 -0.000002052 -0.000001163 10 6 0.000000955 -0.000000901 0.000000297 11 6 0.000000637 -0.000000219 0.000000543 12 6 0.000000600 0.000000298 0.000000358 13 6 0.000000012 0.000000305 0.000000196 14 6 -0.000000182 0.000000648 0.000000125 15 6 -0.000000667 0.000000836 -0.000000017 16 6 -0.000000077 0.000000399 0.000000199 17 6 -0.000000016 0.000000269 0.000000106 18 6 -0.000000084 -0.000000002 -0.000000241 19 6 -0.000000334 -0.000001728 -0.000000941 20 6 -0.000000200 -0.000000475 -0.000000365 21 6 -0.000000048 -0.000000652 -0.000000312 22 6 -0.000000126 -0.000001053 -0.000000503 23 6 -0.000000289 -0.000001308 -0.000000770 24 6 -0.000000454 -0.000001124 -0.000000774 25 6 -0.000000428 -0.000000703 -0.000000567 26 6 -0.000000016 0.000000518 0.000000227 27 6 -0.000000218 0.000000328 0.000000039 28 6 -0.000000279 0.000000554 0.000000045 29 6 -0.000000108 0.000000899 0.000000342 30 6 0.000000076 0.000001091 0.000000561 31 6 0.000000110 0.000000911 0.000000428 32 1 0.000001064 -0.000001132 0.000000108 33 1 0.000000935 0.000000218 0.000000609 34 1 -0.000000169 -0.000000136 -0.000000178 35 1 -0.000000040 0.000000949 0.000000396 36 1 0.000000000 0.000000286 0.000000128 37 1 0.000000128 -0.000000481 -0.000000115 38 1 0.000000016 -0.000001187 -0.000000495 39 1 -0.000000606 -0.000001322 -0.000000952 40 1 -0.000000503 -0.000000602 -0.000000552 41 1 -0.000000334 0.000000040 -0.000000167 42 1 -0.000000155 0.000001041 0.000000369 43 1 0.000000204 0.000001389 0.000000730 44 1 0.000000641 0.000000447 0.000000615 45 1 0.000000535 0.000000054 0.000000303 46 1 -0.000000786 0.000000537 -0.000000229 47 1 -0.000000791 0.000001037 -0.000000013 48 1 -0.000000688 0.000000991 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000034 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= 1.55D-11 DEPred=-6.49D-12 R=-2.38D+00 Trust test=-2.38D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.07458643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14157 D30 0.92938 -0.00000 0.00000 -0.00000 -0.00000 0.92937 D31 3.04390 -0.00000 0.00000 -0.00000 -0.00000 3.04389 D32 -1.12514 -0.00000 0.00000 -0.00000 -0.00000 -1.12514 D33 3.05776 -0.00000 0.00000 -0.00000 -0.00000 3.05776 D34 -1.11090 -0.00000 0.00000 -0.00000 -0.00000 -1.11091 D35 1.00325 0.00000 0.00000 -0.00000 -0.00000 1.00325 D36 -1.13861 -0.00000 0.00000 -0.00000 -0.00000 -1.13861 D37 0.97591 0.00000 0.00000 -0.00000 -0.00000 0.97591 D38 3.09006 0.00000 0.00000 -0.00000 -0.00000 3.09006 D39 -1.05801 0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 -0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 0.00000 0.00000 -0.00000 -0.00000 3.11581 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 0.00000 0.00000 -0.00000 -0.00000 1.02639 D45 1.00835 -0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D47 -1.08106 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13966 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 0.00000 0.00000 -0.00000 -0.00000 -3.11696 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01524 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 -0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-7.342162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993400 10.817139 2.790044 3 9 0 2.391250 9.345357 -0.041547 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110923 11.214480 5.090747 6 7 0 2.125433 10.941163 5.939229 7 7 0 2.681444 12.650948 4.565651 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766272 4.199843 11.972368 10 6 0 3.039740 11.827359 5.584469 11 6 0 1.459943 12.231503 4.281591 12 6 0 -0.109707 10.439035 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369709 7.119359 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277654 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981168 4.681894 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110576 6.362922 10.063665 22 6 0 0.820028 5.787080 10.912864 23 6 0 2.016341 5.273748 10.389949 24 6 0 2.265937 5.345745 9.012313 25 6 0 1.325514 5.920993 8.171961 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709535 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997232 11.884327 6.085033 33 1 0 0.802092 12.631979 3.522954 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210885 8.979398 4.143959 36 1 0 -2.733843 7.070005 8.960847 37 1 0 -1.020677 6.776304 10.485659 38 1 0 0.630841 5.739801 11.979831 39 1 0 3.190908 4.948743 8.607883 40 1 0 1.514027 5.969863 7.105403 41 1 0 1.960964 8.672112 2.421671 42 1 0 0.462181 10.806224 -0.986532 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941684 11.087887 4.836111 45 1 0 -0.251797 10.115168 6.146514 46 1 0 -0.489983 6.497029 3.635539 47 1 0 -2.265065 6.519401 3.637535 48 1 0 -1.371447 7.427342 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446988 3.884319 5.610107 2.852393 0.000000 6 N 5.938582 5.186284 6.195720 3.086688 1.350502 7 N 7.633006 5.326331 5.677801 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141581 9.011315 10.179033 10 C 7.218849 5.844814 6.183278 4.074112 2.083198 11 C 6.596155 4.018795 5.280785 3.826963 1.345691 12 C 4.088703 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715541 3.808666 5.597502 2.963547 5.059276 16 C 1.737234 4.233784 7.162047 2.932704 4.268572 17 C 1.714640 6.346360 9.526145 4.977155 5.927503 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242191 7.976690 9.179307 20 C 3.982868 7.642692 9.472002 4.748936 6.060292 21 C 4.699278 8.734451 10.829098 6.071587 7.054048 22 C 6.073834 9.959772 11.624508 6.958525 7.964818 23 C 6.764683 10.225740 11.204226 6.763324 8.012092 24 C 6.297187 9.316369 9.898737 5.606871 7.152258 25 C 4.981853 7.997028 8.962353 4.468997 6.128697 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715116 31 C 5.611391 1.354436 4.068842 3.688089 3.682703 32 H 8.006541 6.919791 6.823528 4.796576 3.125392 33 H 6.777114 3.412561 5.102251 4.320576 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851027 37 H 4.423465 8.746258 11.360605 6.574191 7.303848 38 H 6.770121 10.822115 12.673303 7.979559 8.812608 39 H 7.122451 9.755119 9.735621 5.795047 7.480377 40 H 4.926398 7.377022 7.952508 3.622033 5.632703 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444256 44 H 4.150819 2.316420 6.159254 3.361929 2.072212 45 H 3.497267 3.846015 6.772769 2.721230 2.044538 46 H 4.208525 4.651717 5.471329 2.630654 5.189882 47 H 3.463542 4.388917 6.572895 3.945770 5.962625 48 H 4.611340 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445730 0.000000 9 N 9.194373 11.289707 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975575 0.000000 11 C 2.203547 1.322380 5.676519 11.356705 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970498 10.011733 4.295823 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743616 6.945637 3.172191 10.364944 6.792591 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038451 8.044371 2.306736 7.760535 7.354150 18 C 5.252659 7.378511 1.378669 6.862473 6.560184 19 C 8.261056 10.413443 6.486665 1.163211 9.126776 20 C 5.643292 7.882906 2.462904 5.393126 6.869453 21 C 6.555226 8.806975 3.732661 4.832392 7.736133 22 C 7.280500 9.532296 4.877858 3.510303 8.354871 23 C 7.206968 9.422733 5.089866 2.592215 8.190836 24 C 6.385318 8.562210 4.252119 3.510844 7.372938 25 C 5.552212 7.754760 2.871216 4.833503 6.672244 26 C 4.023642 4.382610 4.427036 11.345403 4.659532 27 C 4.397731 4.502632 5.181923 11.509090 4.787843 28 C 5.483456 5.080324 6.531408 12.822022 5.635275 29 C 6.176065 5.530508 7.208081 13.915275 6.306246 30 C 5.916409 5.428755 6.690540 13.790251 6.208803 31 C 4.909164 4.873859 5.366007 12.571994 5.434687 32 H 2.101058 2.151169 6.370475 9.683251 1.081943 33 H 3.232411 2.149312 6.169837 12.299588 3.147114 34 H 3.262022 5.057114 1.907288 8.163256 4.409797 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908589 8.932525 3.350790 7.717421 8.207716 37 H 6.922000 9.124891 4.073554 5.635897 8.125380 38 H 8.110292 10.341131 5.835954 3.493201 9.152148 39 H 6.645753 8.713389 4.891959 3.494518 7.515267 40 H 5.142723 7.242244 2.525483 5.647382 6.241097 41 H 4.189136 4.576776 4.923734 10.699352 4.595936 42 H 7.123959 6.257386 8.281095 14.916245 7.131940 43 H 6.713337 6.094536 7.452685 14.704768 6.976035 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767044 9.223694 3.752560 46 H 5.647807 6.985255 2.990136 9.638231 6.683538 47 H 6.642760 7.932542 3.470417 10.546413 7.752801 48 H 6.086724 6.954825 4.179229 11.326940 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214535 4.789572 4.817726 3.915581 4.672537 18 C 6.681032 4.387799 4.270130 3.670766 4.346688 19 C 10.394230 8.972026 8.928024 8.919940 9.263374 20 C 7.400213 5.369015 5.282798 4.933538 5.478287 21 C 8.386844 6.411908 6.528338 6.146304 6.769058 22 C 9.268973 7.492020 7.594923 7.344602 7.885188 23 C 9.275342 7.683391 7.629001 7.543366 7.934269 24 C 8.393034 6.839671 6.597891 6.599035 6.872942 25 C 7.414552 5.641176 5.342678 5.237062 5.562510 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770111 4.655281 29 C 4.715288 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637668 7.643383 33 H 1.081055 2.858711 3.601431 4.874306 5.925385 34 H 4.414064 2.665860 1.923667 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131687 5.747492 5.877019 4.951738 5.671659 37 H 8.625725 6.564964 6.820698 6.312896 7.046772 38 H 10.104083 8.352785 8.556481 8.275316 8.863563 39 H 8.645902 7.296825 6.939016 7.074728 7.214825 40 H 6.869132 5.155111 4.627034 4.613640 4.791256 41 H 4.047170 3.828714 2.726224 3.862668 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701135 5.099706 5.346521 44 H 2.717198 1.091096 2.189653 2.811295 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777425 7.956294 7.073800 8.928089 7.173411 33 H 5.731558 7.623405 7.225593 11.307015 8.092833 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940737 37 H 4.829014 2.741436 2.729872 4.583053 2.163398 38 H 6.866414 5.069153 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379930 5.139740 5.008940 9.885367 6.130799 45 H 2.556608 3.927224 3.540232 8.132839 4.485809 46 H 2.766990 4.796156 4.187603 8.573797 5.083958 47 H 2.690425 4.482096 4.395357 9.435854 5.582046 48 H 3.436361 5.706849 5.403199 10.241529 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077380 9.031161 7.922439 6.712281 27 C 8.698171 9.605367 9.359122 8.136809 7.052801 28 C 10.081421 10.988589 10.717536 9.473039 8.413662 29 C 10.846769 11.853615 11.708623 10.518432 9.377621 30 C 10.332339 11.439340 11.457360 10.361723 9.131678 31 C 8.978985 10.109989 10.189820 9.146861 7.884980 32 H 7.949183 8.401130 8.133633 7.370170 6.859642 33 H 9.105764 10.072920 10.137731 9.239324 8.180743 34 H 5.103198 5.998820 5.846317 4.729861 3.535677 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932184 4.252795 5.275711 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247649 9.040215 8.662875 7.388795 6.406113 42 H 11.923834 12.919577 12.745510 11.534612 10.415796 43 H 11.065136 12.224335 12.325102 11.275016 10.012254 44 H 7.095304 8.254035 8.567335 7.791129 6.554759 45 H 5.426174 6.526810 6.825726 6.107306 4.917463 46 H 6.440709 7.428298 7.307539 6.150630 4.920058 47 H 6.779488 7.936278 8.091798 7.127110 5.814755 48 H 7.831960 8.934998 8.935017 7.822220 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436196 7.197892 7.207489 33 H 3.174466 3.708080 4.121960 4.109841 3.623776 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340739 9.143905 10.514528 11.166453 10.527533 38 H 10.055708 10.629362 12.014950 12.850712 12.390327 39 H 8.144587 8.173926 9.455439 10.593010 10.578302 40 H 5.893383 6.117245 7.455104 8.467745 8.313728 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731940 5.436453 5.219779 47 H 4.007327 4.726412 5.637023 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040852 4.990948 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860977 8.761014 8.544534 5.215984 5.207847 37 H 9.150453 8.404571 9.278506 5.631550 6.818165 38 H 11.044741 9.156223 10.911013 7.022306 8.942666 39 H 9.441104 7.424099 9.518143 5.019120 8.084068 40 H 7.126770 6.495255 7.597669 2.752092 5.630490 41 H 3.369654 5.280618 4.270404 3.172604 4.523829 42 H 3.390749 7.979093 4.876923 6.933497 6.066673 43 H 2.136507 7.995587 4.120279 6.556898 4.579150 44 H 2.813146 5.156260 2.673828 3.644904 2.556496 45 H 4.109435 4.603037 3.785246 2.558525 3.022949 46 H 4.246891 7.426850 6.270546 2.645875 3.063030 47 H 4.426081 8.601688 6.839897 3.874087 2.512168 48 H 3.062226 7.887437 5.749500 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312196 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306942 0.000000 40 H 4.764177 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804100 10.085935 7.324306 5.425795 42 H 11.096136 12.249501 13.922056 11.567576 9.485578 43 H 9.734726 11.177374 13.144235 11.543606 9.235707 44 H 6.030642 7.107276 9.061323 8.306242 6.113458 45 H 4.832602 5.528777 7.345099 6.678510 4.606643 46 H 5.807074 6.876320 8.453215 6.377330 4.041524 47 H 5.372203 6.965006 8.864985 7.545791 5.158454 48 H 6.702994 8.111936 9.924033 8.087227 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128207 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672024606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2257 201. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000731 0.000000264 2 9 0.000000311 0.000001099 0.000000684 3 9 -0.000000458 0.000000349 -0.000000121 4 8 -0.000000159 -0.000000059 -0.000000099 5 7 0.000000628 -0.000000057 0.000000314 6 7 0.000000881 -0.000000695 0.000000202 7 7 0.000000932 -0.000000534 0.000000441 8 7 -0.000000278 0.000000089 -0.000000111 9 7 -0.000000413 -0.000002055 -0.000001149 10 6 0.000000948 -0.000000730 0.000000206 11 6 0.000001067 -0.000000076 0.000000421 12 6 0.000000401 0.000000103 0.000000410 13 6 0.000000045 0.000000337 0.000000106 14 6 -0.000000191 0.000000690 0.000000215 15 6 -0.000000617 0.000000789 -0.000000030 16 6 -0.000000076 0.000000481 0.000000036 17 6 -0.000000019 0.000000266 0.000000134 18 6 -0.000000139 -0.000000085 -0.000000019 19 6 -0.000000322 -0.000001759 -0.000000932 20 6 -0.000000191 -0.000000492 -0.000000255 21 6 -0.000000022 -0.000000633 -0.000000342 22 6 -0.000000108 -0.000001030 -0.000000522 23 6 -0.000000366 -0.000001263 -0.000000775 24 6 -0.000000456 -0.000001147 -0.000000822 25 6 -0.000000401 -0.000000753 -0.000000532 26 6 -0.000000030 0.000000545 0.000000219 27 6 -0.000000231 0.000000362 0.000000011 28 6 -0.000000231 0.000000490 0.000000130 29 6 -0.000000129 0.000000919 0.000000307 30 6 0.000000078 0.000001108 0.000000491 31 6 0.000000156 0.000000885 0.000000536 32 1 0.000001003 -0.000001134 0.000000102 33 1 0.000000923 0.000000164 0.000000651 34 1 -0.000000166 -0.000000139 -0.000000148 35 1 -0.000000038 0.000000930 0.000000390 36 1 0.000000050 0.000000276 0.000000150 37 1 0.000000138 -0.000000437 -0.000000126 38 1 0.000000040 -0.000001168 -0.000000501 39 1 -0.000000622 -0.000001351 -0.000000945 40 1 -0.000000528 -0.000000616 -0.000000591 41 1 -0.000000336 0.000000058 -0.000000196 42 1 -0.000000155 0.000001043 0.000000360 43 1 0.000000192 0.000001393 0.000000729 44 1 0.000000650 0.000000477 0.000000551 45 1 0.000000531 0.000000046 0.000000371 46 1 -0.000000816 0.000000540 -0.000000245 47 1 -0.000000798 0.000001043 -0.000000008 48 1 -0.000000690 0.000000997 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000609 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 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= -5.82D-11 DEPred=-7.34D-12 R= 7.93D+00 Trust test= 7.93D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.90971774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.083419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083786 8.428269 4.480475 5 7 0 1.110916 11.214485 5.090747 6 7 0 2.125432 10.941169 5.939223 7 7 0 2.681425 12.650969 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766265 4.199826 11.972367 10 6 0 3.039730 11.827374 5.584465 11 6 0 1.459926 12.231516 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344484 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277660 8.054277 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110561 6.362951 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016338 5.273739 10.389948 24 6 0 2.265919 5.345706 9.012308 25 6 0 1.325499 5.920958 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997224 11.884347 6.085027 33 1 0 0.802068 12.631992 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070014 8.960849 37 1 0 -1.020648 6.776361 10.485665 38 1 0 0.630866 5.739851 11.979838 39 1 0 3.190877 4.948677 8.607874 40 1 0 1.514000 5.969805 7.105395 41 1 0 1.960971 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986531 43 1 0 -1.566011 11.471824 0.357067 44 1 0 -0.941690 11.087881 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446980 3.884316 5.610106 2.852396 0.000000 6 N 5.938579 5.186280 6.195710 3.086686 1.350502 7 N 7.632997 5.326325 5.677807 4.515628 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384924 9 N 9.349230 12.699510 13.141586 9.011318 10.179047 10 C 7.218843 5.844809 6.183273 4.074117 2.083198 11 C 6.596143 4.018790 5.280793 3.826972 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446305 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179320 20 C 3.982868 7.642691 9.472004 4.748936 6.060296 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225740 11.204229 6.763326 8.012102 24 C 6.297185 9.316378 9.898749 5.606884 7.152290 25 C 4.981852 7.997037 8.962366 4.469011 6.128729 26 C 5.267951 2.374889 3.627073 2.359808 3.018254 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682700 32 H 8.006538 6.919786 6.823519 4.796579 3.125392 33 H 6.777099 3.412555 5.102269 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249601 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746238 11.360590 6.574173 7.303811 38 H 6.770123 10.822102 12.673292 7.979547 8.812584 39 H 7.122449 9.755135 9.735641 5.795068 7.480426 40 H 4.926394 7.377039 7.952530 3.622062 5.632757 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150805 2.316419 6.159255 3.361929 2.072212 45 H 3.497258 3.846016 6.772769 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463550 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194392 11.289732 7.632513 0.000000 10 C 1.321800 1.358184 5.749480 9.975601 0.000000 11 C 2.203547 1.322380 5.676525 11.356724 2.087242 12 C 2.434906 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364939 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038450 8.044365 2.306736 7.760534 7.354148 18 C 5.252663 7.378513 1.378669 6.862472 6.560189 19 C 8.261074 10.413467 6.486665 1.163211 9.126801 20 C 5.643300 7.882915 2.462904 5.393125 6.869463 21 C 6.555211 8.806957 3.732658 4.832392 7.736118 22 C 7.280491 9.532285 4.877856 3.510303 8.354863 23 C 7.206984 9.422752 5.089866 2.592215 8.190857 24 C 6.385358 8.562257 4.252120 3.510843 7.372986 25 C 5.552252 7.754804 2.871219 4.833503 6.672290 26 C 4.023636 4.382612 4.427037 11.345406 4.659529 27 C 4.397723 4.502638 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822026 5.635270 29 C 6.176057 5.530508 7.208082 13.915279 6.306239 30 C 5.916401 5.428752 6.690540 13.790254 6.208797 31 C 4.909158 4.873856 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370485 9.683283 1.081943 33 H 3.232411 2.149312 6.169841 12.299605 3.147114 34 H 3.262025 5.057125 1.907289 8.163258 4.409805 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207712 37 H 6.921963 9.124849 4.073549 5.635898 8.125341 38 H 8.110269 10.341105 5.835951 3.493201 9.152123 39 H 6.645813 8.713460 4.891962 3.494518 7.515339 40 H 5.142787 7.242313 2.525489 5.647383 6.241169 41 H 4.189128 4.576785 4.923736 10.699356 4.595934 42 H 7.123950 6.257385 8.281096 14.916249 7.131933 43 H 6.713331 6.094531 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223698 3.752561 46 H 5.647805 6.985263 2.990132 9.638223 6.683542 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179227 11.326934 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672540 18 C 6.681032 4.387796 4.270129 3.670766 4.346688 19 C 10.394247 8.972031 8.928026 8.919940 9.263369 20 C 7.400218 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492008 7.594916 7.344599 7.885189 23 C 9.275355 7.683395 7.629003 7.543365 7.934264 24 C 8.393071 6.839690 6.597903 6.599037 6.872933 25 C 7.414587 5.641197 5.342690 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752183 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655283 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676204 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637670 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925391 34 H 4.414074 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131677 5.747483 5.877017 4.951739 5.671664 37 H 8.625684 6.564931 6.820679 6.312890 7.046777 38 H 10.104058 8.352764 8.556468 8.275313 8.863565 39 H 8.645960 7.296856 6.939035 7.074732 7.214813 40 H 6.869191 5.155148 4.627058 4.613644 4.791241 41 H 4.047180 3.828714 2.726225 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091295 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862810 6.616151 11.491723 7.770021 32 H 6.777429 7.956294 7.073808 8.928119 7.173424 33 H 5.731556 7.623394 7.225591 11.307029 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139729 5.008935 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922450 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052814 28 C 10.081413 10.988582 10.717539 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332330 11.439333 11.457362 10.361733 9.131688 31 C 8.978975 10.109982 10.189821 9.146872 7.884991 32 H 7.949169 8.401124 8.133658 7.370225 6.859693 33 H 9.105744 10.072907 10.137741 9.239357 8.180775 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247642 9.040210 8.662878 7.388808 6.406127 42 H 11.923826 12.919571 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095286 8.254021 8.567337 7.791146 6.554776 45 H 5.426155 6.526795 6.825729 6.107325 4.917484 46 H 6.440711 7.428297 7.307533 6.150618 4.920046 47 H 6.779495 7.936282 8.091793 7.127096 5.814741 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627693 5.616324 6.436188 7.197883 7.207481 33 H 3.174475 3.708095 4.121976 4.109852 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514512 11.166436 10.527515 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144606 8.173947 9.455459 10.593029 10.578320 40 H 5.893405 6.117268 7.455126 8.467765 8.313747 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653420 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040860 4.990958 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860974 8.761013 8.544520 5.215982 5.207847 37 H 9.150435 8.404532 9.278464 5.631534 6.818158 38 H 11.044729 9.156199 10.910986 7.022296 8.942663 39 H 9.441121 7.424181 9.518196 5.019138 8.084073 40 H 7.126790 6.495333 7.597723 2.752122 5.630496 41 H 3.369654 5.280615 4.270421 3.172605 4.523830 42 H 3.390749 7.979083 4.876934 6.933497 6.066671 43 H 2.136507 7.995578 4.120279 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246893 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887436 5.749507 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302929 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324328 5.425821 42 H 11.096135 12.249485 13.922045 11.567595 9.485597 43 H 9.734722 11.177356 13.144222 11.543623 9.235724 44 H 6.030631 7.107242 9.061301 8.306270 6.113490 45 H 4.832593 5.528740 7.345076 6.678540 4.606680 46 H 5.807078 6.876325 8.453217 6.377314 4.041504 47 H 5.372211 6.965021 8.864994 7.545771 5.158429 48 H 6.702998 8.111938 9.924033 8.087216 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766695 4.410516 47 H 4.896104 6.869987 5.981360 4.904994 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669538035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2036 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2625 2506. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000029 0.000000709 0.000000364 2 9 0.000000317 0.000001112 0.000000666 3 9 -0.000000452 0.000000332 -0.000000111 4 8 -0.000000129 -0.000000040 -0.000000130 5 7 0.000000730 -0.000000242 0.000000331 6 7 0.000000701 -0.000000520 0.000000261 7 7 0.000001092 -0.000000572 0.000000386 8 7 -0.000000105 0.000000049 -0.000000122 9 7 -0.000000377 -0.000002084 -0.000001118 10 6 0.000000953 -0.000000775 0.000000167 11 6 0.000000864 -0.000000060 0.000000516 12 6 0.000000532 0.000000209 0.000000339 13 6 0.000000008 0.000000295 0.000000213 14 6 -0.000000173 0.000000634 0.000000169 15 6 -0.000000670 0.000000838 -0.000000013 16 6 -0.000000222 0.000000443 0.000000163 17 6 -0.000000069 0.000000295 0.000000067 18 6 -0.000000165 -0.000000022 -0.000000112 19 6 -0.000000589 -0.000001568 -0.000001174 20 6 -0.000000183 -0.000000468 -0.000000386 21 6 -0.000000033 -0.000000675 -0.000000215 22 6 0.000000027 -0.000001119 -0.000000557 23 6 -0.000000205 -0.000001359 -0.000000689 24 6 -0.000000465 -0.000001146 -0.000000593 25 6 -0.000000340 -0.000000744 -0.000000567 26 6 -0.000000012 0.000000521 0.000000234 27 6 -0.000000192 0.000000320 0.000000018 28 6 -0.000000286 0.000000564 0.000000031 29 6 -0.000000104 0.000000891 0.000000351 30 6 0.000000088 0.000001087 0.000000552 31 6 0.000000082 0.000000938 0.000000414 32 1 0.000001030 -0.000001153 0.000000109 33 1 0.000000916 0.000000200 0.000000619 34 1 -0.000000172 -0.000000137 -0.000000166 35 1 -0.000000030 0.000000947 0.000000396 36 1 0.000000004 0.000000285 0.000000130 37 1 0.000000108 -0.000000474 -0.000000124 38 1 -0.000000002 -0.000001177 -0.000000534 39 1 -0.000000640 -0.000001298 -0.000000963 40 1 -0.000000509 -0.000000592 -0.000000581 41 1 -0.000000334 0.000000039 -0.000000160 42 1 -0.000000157 0.000001040 0.000000374 43 1 0.000000206 0.000001387 0.000000732 44 1 0.000000641 0.000000467 0.000000614 45 1 0.000000543 0.000000054 0.000000325 46 1 -0.000000785 0.000000538 -0.000000230 47 1 -0.000000786 0.000001039 -0.000000015 48 1 -0.000000688 0.000000991 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000608 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 0.000000037 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= 3.05D-11 DEPred=-7.08D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.62851150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425220D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 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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 0.000023 0.000004 NO Predicted change in Energy=-9.711608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993399 10.817140 2.790044 3 9 0 2.391249 9.345355 -0.041548 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110925 11.214481 5.090746 6 7 0 2.125435 10.941164 5.939228 7 7 0 2.681445 12.650948 4.565648 8 7 0 -0.489315 7.380109 6.492301 9 7 0 3.766272 4.199843 11.972368 10 6 0 3.039741 11.827359 5.584466 11 6 0 1.459944 12.231502 4.281588 12 6 0 -0.109706 10.439036 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344489 4.379651 15 6 0 -1.369710 7.119359 3.455903 16 6 0 -1.475291 7.895661 5.810219 17 6 0 -2.183647 7.277654 8.054276 18 6 0 -0.864023 7.030415 7.772158 19 6 0 2.981168 4.681894 11.262228 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110579 6.362916 10.063665 22 6 0 0.820025 5.787074 10.912863 23 6 0 2.016341 5.273748 10.389949 24 6 0 2.265939 5.345751 9.012315 25 6 0 1.325517 5.920999 8.171962 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188307 9.284857 1.974575 28 6 0 1.302951 9.709533 0.659561 29 6 0 0.339073 10.493221 0.044142 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891987 10.436124 2.099960 32 1 0 3.997234 11.884328 6.085029 33 1 0 0.802092 12.631978 3.522952 34 1 0 0.898577 7.980671 5.330049 35 1 0 -2.210885 8.979399 4.143960 36 1 0 -2.733844 7.070004 8.960847 37 1 0 -1.020682 6.776292 10.485658 38 1 0 0.630836 5.739790 11.979830 39 1 0 3.190912 4.948754 8.607884 40 1 0 1.514032 5.969873 7.105405 41 1 0 1.960964 8.672111 2.421671 42 1 0 0.462181 10.806222 -0.986532 43 1 0 -1.566010 11.471828 0.357068 44 1 0 -0.941683 11.087887 4.836112 45 1 0 -0.251795 10.115169 6.146514 46 1 0 -0.489984 6.497029 3.635540 47 1 0 -2.265067 6.519402 3.637536 48 1 0 -1.371449 7.427343 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446990 3.884319 5.610107 2.852394 0.000000 6 N 5.938585 5.186283 6.195720 3.086689 1.350502 7 N 7.633008 5.326330 5.677800 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699507 13.141581 9.011315 10.179034 10 C 7.218851 5.844813 6.183277 4.074113 2.083198 11 C 6.596156 4.018794 5.280784 3.826963 1.345691 12 C 4.088705 3.015403 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346361 9.526145 4.977155 5.927506 18 C 2.543228 6.358949 8.775520 4.072238 5.347598 19 C 8.188873 11.582981 12.242190 7.976690 9.179308 20 C 3.982869 7.642692 9.472002 4.748936 6.060294 21 C 4.699278 8.734453 10.829100 6.071589 7.054054 22 C 6.073834 9.959774 11.624510 6.958527 7.964824 23 C 6.764683 10.225740 11.204226 6.763325 8.012093 24 C 6.297187 9.316368 9.898735 5.606869 7.152255 25 C 4.981854 7.997026 8.962351 4.468995 6.128694 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715115 31 C 5.611391 1.354436 4.068842 3.688089 3.682702 32 H 8.006544 6.919790 6.823527 4.796576 3.125392 33 H 6.777115 3.412559 5.102251 4.320576 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257278 10.605984 6.040935 6.851030 37 H 4.423465 8.746262 11.360609 6.574195 7.303858 38 H 6.770121 10.822118 12.673305 7.979562 8.812616 39 H 7.122451 9.755117 9.735617 5.795044 7.480371 40 H 4.926399 7.377018 7.952504 3.622027 5.632695 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444255 44 H 4.150819 2.316420 6.159255 3.361929 2.072212 45 H 3.497269 3.846015 6.772769 2.721229 2.044538 46 H 4.208524 4.651717 5.471328 2.630654 5.189882 47 H 3.463540 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445731 0.000000 9 N 9.194375 11.289709 7.632513 0.000000 10 C 1.321800 1.358184 5.749472 9.975577 0.000000 11 C 2.203547 1.322380 5.676520 11.356707 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970498 10.011732 4.295823 14 C 4.612069 5.903649 2.477588 10.051342 5.733579 15 C 5.743617 6.945636 3.172192 10.364944 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038454 8.044374 2.306736 7.760535 7.354154 18 C 5.252662 7.378513 1.378669 6.862472 6.560187 19 C 8.261057 10.413446 6.486665 1.163211 9.126779 20 C 5.643295 7.882909 2.462904 5.393126 6.869456 21 C 6.555234 8.806982 3.732662 4.832391 7.736141 22 C 7.280507 9.532303 4.877859 3.510302 8.354879 23 C 7.206971 9.422735 5.089866 2.592215 8.190839 24 C 6.385315 8.562208 4.252118 3.510843 7.372935 25 C 5.552209 7.754757 2.871216 4.833503 6.672241 26 C 4.023642 4.382609 4.427036 11.345402 4.659532 27 C 4.397731 4.502631 5.181923 11.509089 4.787843 28 C 5.483455 5.080323 6.531408 12.822022 5.635274 29 C 6.176065 5.530507 7.208081 13.915275 6.306244 30 C 5.916408 5.428753 6.690540 13.790251 6.208802 31 C 4.909163 4.873857 5.366007 12.571994 5.434686 32 H 2.101058 2.151169 6.370477 9.683254 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262023 5.057115 1.907288 8.163255 4.409798 35 H 5.086765 6.131312 3.322083 10.947809 6.144510 36 H 6.908592 8.932528 3.350790 7.717421 8.207720 37 H 6.922011 9.124903 4.073555 5.635896 8.125393 38 H 8.110301 10.341141 5.835954 3.493201 9.152159 39 H 6.645747 8.713382 4.891958 3.494518 7.515260 40 H 5.142714 7.242236 2.525482 5.647382 6.241089 41 H 4.189136 4.576775 4.923734 10.699352 4.595936 42 H 7.123958 6.257384 8.281095 14.916245 7.131939 43 H 6.713336 6.094534 7.452685 14.704768 6.976033 44 H 3.262761 3.955170 4.085978 10.978895 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647808 6.985254 2.990136 9.638231 6.683539 47 H 6.642760 7.932542 3.470417 10.546413 7.752801 48 H 6.086724 6.954825 4.179229 11.326940 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214538 4.789573 4.817727 3.915581 4.672536 18 C 6.681034 4.387800 4.270130 3.670767 4.346688 19 C 10.394231 8.972026 8.928024 8.919940 9.263374 20 C 7.400215 5.369016 5.282798 4.933538 5.478287 21 C 8.386850 6.411912 6.528340 6.146305 6.769057 22 C 9.268978 7.492024 7.594925 7.344603 7.885188 23 C 9.275344 7.683392 7.629001 7.543366 7.934269 24 C 8.393031 6.839668 6.597890 6.599035 6.872943 25 C 7.414549 5.641173 5.342676 5.237062 5.562511 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715286 5.090103 4.354547 5.125932 5.093426 30 C 4.372146 4.400193 3.851721 4.424444 4.634136 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601431 4.874305 5.925384 34 H 4.414065 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131690 5.747493 5.877020 4.951738 5.671658 37 H 8.625735 6.564971 6.820703 6.312898 7.046771 38 H 10.104092 8.352790 8.556483 8.275317 8.863562 39 H 8.645896 7.296819 6.939013 7.074727 7.214826 40 H 6.869124 5.155104 4.627030 4.613639 4.791258 41 H 4.047170 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056732 43 H 5.013519 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616153 11.491721 7.770022 32 H 6.777427 7.956298 7.073803 8.928092 7.173414 33 H 5.731558 7.623407 7.225594 11.307016 8.092835 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802841 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940738 37 H 4.829015 2.741436 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675957 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379930 5.139741 5.008940 9.885367 6.130799 45 H 2.556609 3.927226 3.540233 8.132838 4.485810 46 H 2.766990 4.796155 4.187603 8.573797 5.083958 47 H 2.690425 4.482095 4.395357 9.435854 5.582046 48 H 3.436361 5.706848 5.403199 10.241529 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036428 9.077382 9.031161 7.922438 6.712279 27 C 8.698173 9.605369 9.359122 8.136807 7.052799 28 C 10.081423 10.988590 10.717536 9.473038 8.413660 29 C 10.846771 11.853617 11.708623 10.518430 9.377619 30 C 10.332341 11.439342 11.457361 10.361721 9.131676 31 C 8.978987 10.109991 10.189820 9.146860 7.884979 32 H 7.949192 8.401139 8.133636 7.370168 6.859639 33 H 9.105769 10.072925 10.137732 9.239321 8.180740 34 H 5.103200 5.998821 5.846317 4.729859 3.535675 35 H 6.804423 8.074367 8.403194 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147014 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040217 8.662875 7.388793 6.406111 42 H 11.923837 12.919579 12.745510 11.534610 10.415795 43 H 11.065138 12.224337 12.325102 11.275015 10.012253 44 H 7.095308 8.254038 8.567335 7.791126 6.554756 45 H 5.426178 6.526813 6.825726 6.107303 4.917460 46 H 6.440708 7.428297 7.307539 6.150631 4.920059 47 H 6.779486 7.936276 8.091798 7.127111 5.814757 48 H 7.831960 8.934998 8.935017 7.822221 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616329 6.436195 7.197891 7.207488 33 H 3.174465 3.708079 4.121959 4.109839 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312451 9.600738 10.033386 9.220699 37 H 8.340743 9.143909 10.514531 11.166456 10.527537 38 H 10.055710 10.629365 12.014953 12.850715 12.390330 39 H 8.144584 8.173923 9.455436 10.593006 10.578299 40 H 5.893379 6.117241 7.455100 8.467741 8.313725 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731939 5.436453 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040853 4.990948 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860977 8.761018 8.544536 5.215984 5.207847 37 H 9.150457 8.404585 9.278515 5.631554 6.818167 38 H 11.044744 9.156236 10.911021 7.022309 8.942667 39 H 9.441101 7.424092 9.518137 5.019116 8.084067 40 H 7.126767 6.495247 7.597662 2.752087 5.630489 41 H 3.369654 5.280618 4.270404 3.172604 4.523829 42 H 3.390749 7.979091 4.876922 6.933497 6.066673 43 H 2.136507 7.995585 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673829 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246890 7.426850 6.270545 2.645875 3.063030 47 H 4.426081 8.601689 6.839895 3.874087 2.512168 48 H 3.062226 7.887437 5.749498 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306941 0.000000 40 H 4.764179 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804103 10.085938 7.324302 5.425791 42 H 11.096137 12.249505 13.922059 11.567573 9.485574 43 H 9.734726 11.177378 13.144238 11.543604 9.235703 44 H 6.030643 7.107282 9.061328 8.306237 6.113452 45 H 4.832604 5.528784 7.345104 6.678504 4.606635 46 H 5.807074 6.876319 8.453214 6.377332 4.041527 47 H 5.372202 6.965003 8.864983 7.545794 5.158458 48 H 6.702993 8.111935 9.924032 8.087229 5.702674 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494510 6.390564 6.054323 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904995 4.824704 48 H 3.557333 5.128207 4.538722 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671735474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000017 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2645 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2425 591. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000016 0.000000738 0.000000265 2 9 0.000000316 0.000001097 0.000000682 3 9 -0.000000453 0.000000349 -0.000000126 4 8 -0.000000156 -0.000000058 -0.000000095 5 7 0.000000629 -0.000000060 0.000000330 6 7 0.000000855 -0.000000680 0.000000151 7 7 0.000000976 -0.000000501 0.000000445 8 7 -0.000000274 0.000000085 -0.000000101 9 7 -0.000000437 -0.000002040 -0.000001171 10 6 0.000000944 -0.000000749 0.000000228 11 6 0.000001024 -0.000000133 0.000000439 12 6 0.000000423 0.000000121 0.000000416 13 6 0.000000045 0.000000362 0.000000097 14 6 -0.000000193 0.000000695 0.000000212 15 6 -0.000000615 0.000000786 -0.000000033 16 6 -0.000000052 0.000000456 0.000000080 17 6 -0.000000009 0.000000264 0.000000126 18 6 -0.000000129 -0.000000082 -0.000000047 19 6 -0.000000204 -0.000001832 -0.000000826 20 6 -0.000000193 -0.000000492 -0.000000252 21 6 -0.000000054 -0.000000613 -0.000000372 22 6 -0.000000175 -0.000000997 -0.000000500 23 6 -0.000000375 -0.000001259 -0.000000779 24 6 -0.000000454 -0.000001138 -0.000000908 25 6 -0.000000425 -0.000000739 -0.000000563 26 6 -0.000000038 0.000000547 0.000000209 27 6 -0.000000244 0.000000367 0.000000022 28 6 -0.000000229 0.000000486 0.000000139 29 6 -0.000000135 0.000000923 0.000000303 30 6 0.000000076 0.000001107 0.000000494 31 6 0.000000171 0.000000872 0.000000547 32 1 0.000001017 -0.000001131 0.000000108 33 1 0.000000910 0.000000174 0.000000637 34 1 -0.000000169 -0.000000142 -0.000000145 35 1 -0.000000040 0.000000928 0.000000386 36 1 0.000000053 0.000000278 0.000000152 37 1 0.000000148 -0.000000437 -0.000000131 38 1 0.000000040 -0.000001167 -0.000000477 39 1 -0.000000605 -0.000001362 -0.000000950 40 1 -0.000000534 -0.000000618 -0.000000574 41 1 -0.000000335 0.000000060 -0.000000198 42 1 -0.000000155 0.000001045 0.000000357 43 1 0.000000190 0.000001394 0.000000728 44 1 0.000000654 0.000000472 0.000000551 45 1 0.000000534 0.000000047 0.000000358 46 1 -0.000000818 0.000000540 -0.000000246 47 1 -0.000000801 0.000001041 -0.000000009 48 1 -0.000000690 0.000000996 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000609 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 0.000000036 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= -4.55D-12 DEPred=-9.71D-12 R= 4.68D-01 Trust test= 4.68D-01 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.60968231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 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-0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-9.845783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979446 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083786 8.428269 4.480475 5 7 0 1.110917 11.214485 5.090746 6 7 0 2.125433 10.941169 5.939222 7 7 0 2.681424 12.650970 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199826 11.972367 10 6 0 3.039730 11.827375 5.584465 11 6 0 1.459926 12.231516 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344484 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277660 8.054277 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110561 6.362951 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016338 5.273739 10.389948 24 6 0 2.265919 5.345705 9.012308 25 6 0 1.325499 5.920958 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997224 11.884347 6.085026 33 1 0 0.802068 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070014 8.960849 37 1 0 -1.020648 6.776361 10.485665 38 1 0 0.630866 5.739851 11.979838 39 1 0 3.190877 4.948677 8.607875 40 1 0 1.514000 5.969805 7.105395 41 1 0 1.960971 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471824 0.357067 44 1 0 -0.941690 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446980 3.884315 5.610105 2.852396 0.000000 6 N 5.938579 5.186280 6.195709 3.086686 1.350502 7 N 7.632997 5.326325 5.677807 4.515628 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179048 10 C 7.218844 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018790 5.280794 3.826973 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977154 5.927498 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179320 20 C 3.982868 7.642690 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225740 11.204229 6.763326 8.012103 24 C 6.297185 9.316378 9.898750 5.606884 7.152290 25 C 4.981852 7.997037 8.962366 4.469012 6.128730 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823519 4.796579 3.125392 33 H 6.777099 3.412555 5.102270 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746238 11.360590 6.574173 7.303811 38 H 6.770123 10.822102 12.673293 7.979547 8.812585 39 H 7.122449 9.755135 9.735642 5.795068 7.480426 40 H 4.926394 7.377039 7.952530 3.622062 5.632757 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150805 2.316419 6.159255 3.361929 2.072212 45 H 3.497258 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463550 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194393 11.289733 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975602 0.000000 11 C 2.203547 1.322380 5.676525 11.356725 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172189 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038451 8.044366 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261074 10.413467 6.486665 1.163211 9.126802 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555211 8.806958 3.732658 4.832392 7.736118 22 C 7.280491 9.532286 4.877856 3.510303 8.354863 23 C 7.206984 9.422752 5.089866 2.592215 8.190858 24 C 6.385359 8.562258 4.252120 3.510843 7.372987 25 C 5.552253 7.754804 2.871219 4.833503 6.672290 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822026 5.635270 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873856 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370486 9.683284 1.081943 33 H 3.232411 2.149312 6.169841 12.299605 3.147114 34 H 3.262025 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207713 37 H 6.921964 9.124849 4.073549 5.635898 8.125341 38 H 8.110269 10.341105 5.835951 3.493201 9.152124 39 H 6.645814 8.713461 4.891962 3.494518 7.515340 40 H 5.142788 7.242314 2.525488 5.647382 6.241170 41 H 4.189127 4.576785 4.923737 10.699357 4.595934 42 H 7.123949 6.257385 8.281096 14.916249 7.131932 43 H 6.713330 6.094530 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223698 3.752561 46 H 5.647806 6.985263 2.990132 9.638223 6.683542 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179227 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672540 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394247 8.972031 8.928026 8.919940 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885189 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393072 6.839690 6.597903 6.599037 6.872933 25 C 7.414588 5.641197 5.342690 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655283 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424443 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414074 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131677 5.747483 5.877017 4.951739 5.671664 37 H 8.625684 6.564931 6.820679 6.312890 7.046777 38 H 10.104058 8.352763 8.556468 8.275313 8.863565 39 H 8.645960 7.296856 6.939035 7.074732 7.214813 40 H 6.869191 5.155148 4.627059 4.613644 4.791241 41 H 4.047181 3.828714 2.726225 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616151 11.491723 7.770021 32 H 6.777430 7.956295 7.073808 8.928120 7.173425 33 H 5.731556 7.623394 7.225591 11.307029 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671935 13.627275 9.876284 44 H 3.379925 5.139729 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132842 4.485808 46 H 2.766990 4.796159 4.187603 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922450 6.712293 27 C 8.698163 9.605361 9.359125 8.136821 7.052814 28 C 10.081413 10.988583 10.717539 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332329 11.439333 11.457362 10.361733 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949170 8.401124 8.133659 7.370226 6.859694 33 H 9.105744 10.072907 10.137742 9.239358 8.180775 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247642 9.040210 8.662878 7.388809 6.406127 42 H 11.923826 12.919571 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095286 8.254021 8.567337 7.791145 6.554776 45 H 5.426154 6.526795 6.825729 6.107325 4.917484 46 H 6.440711 7.428297 7.307533 6.150618 4.920046 47 H 6.779495 7.936282 8.091793 7.127096 5.814741 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197883 7.207481 33 H 3.174476 3.708096 4.121977 4.109852 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514512 11.166436 10.527515 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144606 8.173947 9.455460 10.593029 10.578320 40 H 5.893405 6.117269 7.455126 8.467765 8.313747 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040860 4.990958 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860974 8.761013 8.544520 5.215982 5.207847 37 H 9.150434 8.404533 9.278464 5.631534 6.818158 38 H 11.044728 9.156200 10.910986 7.022296 8.942662 39 H 9.441121 7.424182 9.518196 5.019138 8.084073 40 H 7.126790 6.495334 7.597723 2.752122 5.630496 41 H 3.369654 5.280614 4.270422 3.172605 4.523830 42 H 3.390749 7.979082 4.876935 6.933497 6.066671 43 H 2.136507 7.995578 4.120279 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022952 46 H 4.246893 7.426853 6.270556 2.645873 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887436 5.749507 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324328 5.425821 42 H 11.096135 12.249485 13.922045 11.567595 9.485597 43 H 9.734722 11.177355 13.144222 11.543623 9.235724 44 H 6.030631 7.107241 9.061301 8.306270 6.113490 45 H 4.832593 5.528740 7.345075 6.678540 4.606680 46 H 5.807078 6.876325 8.453217 6.377314 4.041504 47 H 5.372211 6.965021 8.864994 7.545771 5.158429 48 H 6.702998 8.111938 9.924033 8.087216 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766695 4.410516 47 H 4.896104 6.869987 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669423358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000017 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3313 3038. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000059 0.000000726 0.000000385 2 9 0.000000311 0.000001114 0.000000668 3 9 -0.000000450 0.000000329 -0.000000108 4 8 -0.000000140 -0.000000040 -0.000000119 5 7 0.000000883 -0.000000307 0.000000453 6 7 0.000000521 -0.000000435 0.000000092 7 7 0.000001244 -0.000000443 0.000000334 8 7 -0.000000163 0.000000035 -0.000000039 9 7 -0.000000442 -0.000002044 -0.000001177 10 6 0.000000945 -0.000000884 0.000000264 11 6 0.000000651 -0.000000211 0.000000561 12 6 0.000000624 0.000000305 0.000000348 13 6 0.000000009 0.000000298 0.000000234 14 6 -0.000000179 0.000000631 0.000000120 15 6 -0.000000675 0.000000843 -0.000000015 16 6 -0.000000092 0.000000392 0.000000232 17 6 -0.000000036 0.000000276 0.000000105 18 6 -0.000000111 0.000000021 -0.000000279 19 6 -0.000000320 -0.000001731 -0.000000930 20 6 -0.000000196 -0.000000471 -0.000000389 21 6 -0.000000049 -0.000000661 -0.000000270 22 6 -0.000000113 -0.000001060 -0.000000501 23 6 -0.000000292 -0.000001306 -0.000000780 24 6 -0.000000454 -0.000001125 -0.000000752 25 6 -0.000000403 -0.000000709 -0.000000578 26 6 -0.000000027 0.000000514 0.000000248 27 6 -0.000000181 0.000000313 0.000000016 28 6 -0.000000299 0.000000582 0.000000003 29 6 -0.000000109 0.000000889 0.000000366 30 6 0.000000097 0.000001080 0.000000558 31 6 0.000000082 0.000000945 0.000000380 32 1 0.000001058 -0.000001136 0.000000107 33 1 0.000000922 0.000000230 0.000000595 34 1 -0.000000174 -0.000000134 -0.000000179 35 1 -0.000000040 0.000000955 0.000000394 36 1 -0.000000006 0.000000287 0.000000121 37 1 0.000000122 -0.000000484 -0.000000115 38 1 0.000000013 -0.000001189 -0.000000499 39 1 -0.000000608 -0.000001317 -0.000000952 40 1 -0.000000501 -0.000000600 -0.000000551 41 1 -0.000000331 0.000000034 -0.000000154 42 1 -0.000000156 0.000001038 0.000000379 43 1 0.000000210 0.000001384 0.000000734 44 1 0.000000637 0.000000450 0.000000622 45 1 0.000000533 0.000000052 0.000000297 46 1 -0.000000780 0.000000537 -0.000000226 47 1 -0.000000789 0.000001037 -0.000000014 48 1 -0.000000688 0.000000991 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000609 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 0.000000040 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= 6.37D-12 DEPred=-9.85D-12 R=-6.47D-01 Trust test=-6.47D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.01089846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.099721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979440 6.699204 2 9 0 -1.993399 10.817140 2.790044 3 9 0 2.391248 9.345355 -0.041548 4 8 0 1.083782 8.428268 4.480474 5 7 0 1.110925 11.214479 5.090747 6 7 0 2.125434 10.941162 5.939230 7 7 0 2.681449 12.650944 4.565650 8 7 0 -0.489315 7.380110 6.492300 9 7 0 3.766274 4.199847 11.972368 10 6 0 3.039742 11.827356 5.584469 11 6 0 1.459947 12.231500 4.281589 12 6 0 -0.109706 10.439036 5.114133 13 6 0 -0.053206 9.196322 4.182530 14 6 0 -1.352522 8.344490 4.379651 15 6 0 -1.369711 7.119360 3.455902 16 6 0 -1.475292 7.895661 5.810219 17 6 0 -2.183648 7.277652 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981169 4.681896 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110580 6.362915 10.063664 22 6 0 0.820025 5.787074 10.912863 23 6 0 2.016342 5.273750 10.389949 24 6 0 2.265941 5.345754 9.012315 25 6 0 1.325518 5.921002 8.171962 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284857 1.974574 28 6 0 1.302950 9.709533 0.659560 29 6 0 0.339072 10.493221 0.044142 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997234 11.884323 6.085034 33 1 0 0.802097 12.631976 3.522951 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210886 8.979400 4.143961 36 1 0 -2.733844 7.070002 8.960846 37 1 0 -1.020684 6.776290 10.485658 38 1 0 0.630835 5.739789 11.979829 39 1 0 3.190915 4.948759 8.607885 40 1 0 1.514034 5.969877 7.105405 41 1 0 1.960963 8.672111 2.421670 42 1 0 0.462180 10.806222 -0.986533 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941683 11.087888 4.836111 45 1 0 -0.251797 10.115169 6.146513 46 1 0 -0.489985 6.497030 3.635539 47 1 0 -2.265068 6.519403 3.637535 48 1 0 -1.371450 7.427344 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927374 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446990 3.884320 5.610107 2.852393 0.000000 6 N 5.938584 5.186284 6.195722 3.086688 1.350502 7 N 7.633009 5.326332 5.677800 4.515616 2.192191 8 N 2.556053 5.270877 7.406147 2.760564 4.384919 9 N 9.349231 12.699507 13.141581 9.011315 10.179031 10 C 7.218850 5.844815 6.183279 4.074111 2.083198 11 C 6.596158 4.018796 5.280784 3.826961 1.345691 12 C 4.088706 3.015403 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715539 3.808665 5.597501 2.963548 5.059276 16 C 1.737234 4.233784 7.162047 2.932703 4.268572 17 C 1.714640 6.346361 9.526145 4.977155 5.927505 18 C 2.543228 6.358950 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242190 7.976689 9.179305 20 C 3.982869 7.642692 9.472002 4.748936 6.060292 21 C 4.699278 8.734454 10.829100 6.071589 7.054052 22 C 6.073834 9.959774 11.624510 6.958527 7.964822 23 C 6.764683 10.225740 11.204225 6.763324 8.012090 24 C 6.297187 9.316367 9.898734 5.606868 7.152251 25 C 4.981854 7.997026 8.962350 4.468994 6.128690 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624381 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844044 3.617364 2.352948 4.949713 5.155986 30 C 6.931762 2.343705 3.610220 4.799927 4.715117 31 C 5.611392 1.354436 4.068842 3.688089 3.682704 32 H 8.006543 6.919792 6.823530 4.796575 3.125392 33 H 6.777117 3.412562 5.102248 4.320574 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257279 10.605984 6.040934 6.851030 37 H 4.423465 8.746263 11.360609 6.574195 7.303858 38 H 6.770121 10.822119 12.673306 7.979562 8.812615 39 H 7.122451 9.755116 9.735616 5.795042 7.480366 40 H 4.926399 7.377018 7.952503 3.622025 5.632690 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877506 4.504722 2.597775 5.994098 6.125428 43 H 7.374143 2.555514 4.510064 5.769501 5.444257 44 H 4.150822 2.316420 6.159254 3.361929 2.072212 45 H 3.497269 3.846015 6.772769 2.721230 2.044538 46 H 4.208524 4.651717 5.471328 2.630654 5.189882 47 H 3.463539 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467546 4.882061 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445729 0.000000 9 N 9.194370 11.289702 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975570 0.000000 11 C 2.203547 1.322380 5.676518 11.356702 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298019 4.422615 2.970498 10.011732 4.295823 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743616 6.945636 3.172192 10.364946 6.792591 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038452 8.044373 2.306735 7.760535 7.354152 18 C 5.252659 7.378511 1.378669 6.862473 6.560184 19 C 8.261053 10.413439 6.486666 1.163211 9.126772 20 C 5.643291 7.882905 2.462904 5.393126 6.869451 21 C 6.555231 8.806980 3.732662 4.832392 7.736138 22 C 7.280504 9.532299 4.877859 3.510303 8.354875 23 C 7.206966 9.422729 5.089866 2.592215 8.190833 24 C 6.385309 8.562201 4.252118 3.510844 7.372927 25 C 5.552203 7.754751 2.871216 4.833503 6.672234 26 C 4.023643 4.382610 4.427036 11.345402 4.659533 27 C 4.397732 4.502631 5.181923 11.509089 4.787844 28 C 5.483458 5.080324 6.531408 12.822022 5.635277 29 C 6.176067 5.530509 7.208081 13.915274 6.306247 30 C 5.916410 5.428756 6.690540 13.790251 6.208805 31 C 4.909165 4.873859 5.366007 12.571993 5.434688 32 H 2.101058 2.151169 6.370473 9.683245 1.081943 33 H 3.232411 2.149312 6.169836 12.299585 3.147114 34 H 3.262022 5.057112 1.907288 8.163255 4.409796 35 H 5.086764 6.131313 3.322083 10.947810 6.144510 36 H 6.908590 8.932528 3.350790 7.717422 8.207718 37 H 6.922009 9.124902 4.073555 5.635897 8.125391 38 H 8.110298 10.341138 5.835954 3.493201 9.152155 39 H 6.645740 8.713374 4.891958 3.494518 7.515251 40 H 5.142708 7.242229 2.525482 5.647382 6.241081 41 H 4.189137 4.576774 4.923734 10.699352 4.595936 42 H 7.123961 6.257386 8.281095 14.916245 7.131942 43 H 6.713339 6.094538 7.452685 14.704768 6.976036 44 H 3.262761 3.955171 4.085979 10.978895 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985253 2.990137 9.638232 6.683538 47 H 6.642760 7.932542 3.470417 10.546415 7.752801 48 H 6.086725 6.954825 4.179230 11.326941 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214538 4.789574 4.817727 3.915581 4.672536 18 C 6.681033 4.387800 4.270130 3.670766 4.346688 19 C 10.394227 8.972025 8.928024 8.919940 9.263375 20 C 7.400213 5.369016 5.282798 4.933538 5.478287 21 C 8.386849 6.411912 6.528340 6.146305 6.769058 22 C 9.268976 7.492024 7.594925 7.344603 7.885188 23 C 9.275340 7.683391 7.629001 7.543366 7.934270 24 C 8.393026 6.839666 6.597889 6.599035 6.872944 25 C 7.414544 5.641172 5.342675 5.237062 5.562513 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752174 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372148 4.400193 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637668 7.643383 33 H 1.081055 2.858711 3.601430 4.874306 5.925384 34 H 4.414063 2.665860 1.923667 2.470438 3.065846 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131690 5.747494 5.877020 4.951738 5.671658 37 H 8.625735 6.564973 6.820703 6.312898 7.046771 38 H 10.104090 8.352791 8.556484 8.275317 8.863562 39 H 8.645889 7.296817 6.939012 7.074727 7.214828 40 H 6.869118 5.155102 4.627028 4.613639 4.791260 41 H 4.047168 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013521 5.081059 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091286 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224445 7.967943 12.730926 9.097448 31 C 4.534338 6.862814 6.616153 11.491721 7.770022 32 H 6.777425 7.956295 7.073799 8.928084 7.173408 33 H 5.731559 7.623408 7.225594 11.307012 8.092833 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080603 2.216027 6.607631 2.940738 37 H 4.829015 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035280 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379931 5.139743 5.008942 9.885367 6.130800 45 H 2.556609 3.927226 3.540233 8.132838 4.485810 46 H 2.766990 4.796155 4.187604 8.573798 5.083959 47 H 2.690425 4.482094 4.395357 9.435856 5.582047 48 H 3.436361 5.706848 5.403199 10.241530 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036428 9.077382 9.031161 7.922437 6.712279 27 C 8.698173 9.605369 9.359122 8.136806 7.052798 28 C 10.081423 10.988590 10.717536 9.473037 8.413659 29 C 10.846771 11.853617 11.708623 10.518430 9.377618 30 C 10.332341 11.439342 11.457360 10.361721 9.131675 31 C 8.978988 10.109991 10.189819 9.146859 7.884978 32 H 7.949187 8.401133 8.133628 7.370158 6.859631 33 H 9.105769 10.072924 10.137729 9.239317 8.180736 34 H 5.103200 5.998821 5.846317 4.729858 3.535674 35 H 6.804423 8.074367 8.403194 7.546272 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247650 9.040217 8.662874 7.388792 6.406110 42 H 11.923837 12.919579 12.745509 11.534609 10.415794 43 H 11.065138 12.224337 12.325102 11.275014 10.012252 44 H 7.095309 8.254039 8.567335 7.791125 6.554755 45 H 5.426179 6.526814 6.825726 6.107302 4.917459 46 H 6.440709 7.428298 7.307541 6.150633 4.920061 47 H 6.779486 7.936277 8.091799 7.127113 5.814758 48 H 7.831960 8.934998 8.935018 7.822223 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627698 5.616331 6.436198 7.197895 7.207491 33 H 3.174464 3.708077 4.121958 4.109839 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302186 8.312451 9.600738 10.033387 9.220700 37 H 8.340744 9.143910 10.514532 11.166457 10.527537 38 H 10.055711 10.629365 12.014953 12.850715 12.390330 39 H 8.144583 8.173922 9.455435 10.593005 10.578298 40 H 5.893377 6.117239 7.455099 8.467740 8.313724 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653416 4.731939 5.436452 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040851 4.990946 0.000000 35 H 2.835397 7.123699 4.775461 3.474625 0.000000 36 H 7.860978 8.761015 8.544538 5.215984 5.207847 37 H 9.150458 8.404581 9.278516 5.631554 6.818166 38 H 11.044745 9.156230 10.911020 7.022309 8.942667 39 H 9.441100 7.424081 9.518131 5.019115 8.084067 40 H 7.126766 6.495238 7.597657 2.752085 5.630489 41 H 3.369654 5.280619 4.270401 3.172604 4.523829 42 H 3.390749 7.979095 4.876922 6.933497 6.066673 43 H 2.136507 7.995589 4.120279 6.556898 4.579151 44 H 2.813146 5.156260 2.673829 3.644904 2.556496 45 H 4.109435 4.603037 3.785246 2.558525 3.022949 46 H 4.246890 7.426849 6.270544 2.645876 3.063030 47 H 4.426081 8.601688 6.839896 3.874087 2.512168 48 H 3.062226 7.887437 5.749498 3.741720 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804104 10.085938 7.324301 5.425789 42 H 11.096137 12.249506 13.922059 11.567572 9.485573 43 H 9.734727 11.177379 13.144238 11.543603 9.235703 44 H 6.030646 7.107285 9.061329 8.306236 6.113451 45 H 4.832605 5.528786 7.345105 6.678503 4.606634 46 H 5.807073 6.876319 8.453215 6.377334 4.041529 47 H 5.372201 6.965002 8.864983 7.545796 5.158460 48 H 6.702993 8.111935 9.924032 8.087230 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482282 5.996111 4.538615 0.000000 45 H 4.566528 7.201921 6.089775 1.771802 0.000000 46 H 3.494510 6.390564 6.054323 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557334 5.128206 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293411 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672096539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2144 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1373 17. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000006 0.000000738 0.000000246 2 9 0.000000320 0.000001095 0.000000680 3 9 -0.000000452 0.000000350 -0.000000129 4 8 -0.000000169 -0.000000056 -0.000000092 5 7 0.000000641 -0.000000007 0.000000305 6 7 0.000000895 -0.000000714 0.000000191 7 7 0.000000900 -0.000000518 0.000000427 8 7 -0.000000289 0.000000083 -0.000000082 9 7 -0.000000401 -0.000002062 -0.000001139 10 6 0.000000952 -0.000000752 0.000000241 11 6 0.000001053 -0.000000095 0.000000404 12 6 0.000000395 0.000000099 0.000000415 13 6 0.000000057 0.000000346 0.000000080 14 6 -0.000000196 0.000000693 0.000000215 15 6 -0.000000613 0.000000787 -0.000000033 16 6 -0.000000085 0.000000495 0.000000009 17 6 0.000000006 0.000000262 0.000000134 18 6 -0.000000115 -0.000000107 0.000000009 19 6 -0.000000321 -0.000001762 -0.000000932 20 6 -0.000000194 -0.000000493 -0.000000239 21 6 -0.000000020 -0.000000624 -0.000000389 22 6 -0.000000128 -0.000001018 -0.000000517 23 6 -0.000000367 -0.000001263 -0.000000771 24 6 -0.000000454 -0.000001147 -0.000000850 25 6 -0.000000433 -0.000000744 -0.000000521 26 6 -0.000000020 0.000000548 0.000000195 27 6 -0.000000261 0.000000374 0.000000030 28 6 -0.000000219 0.000000471 0.000000161 29 6 -0.000000126 0.000000925 0.000000288 30 6 0.000000059 0.000001116 0.000000499 31 6 0.000000174 0.000000862 0.000000571 32 1 0.000001009 -0.000001132 0.000000104 33 1 0.000000932 0.000000159 0.000000663 34 1 -0.000000162 -0.000000139 -0.000000149 35 1 -0.000000036 0.000000925 0.000000392 36 1 0.000000052 0.000000275 0.000000154 37 1 0.000000145 -0.000000435 -0.000000126 38 1 0.000000043 -0.000001166 -0.000000494 39 1 -0.000000618 -0.000001358 -0.000000944 40 1 -0.000000528 -0.000000620 -0.000000589 41 1 -0.000000341 0.000000065 -0.000000204 42 1 -0.000000155 0.000001047 0.000000350 43 1 0.000000187 0.000001398 0.000000724 44 1 0.000000654 0.000000472 0.000000549 45 1 0.000000531 0.000000049 0.000000376 46 1 -0.000000820 0.000000540 -0.000000247 47 1 -0.000000799 0.000001042 -0.000000008 48 1 -0.000000690 0.000000996 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000609 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 0.000000038 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= -1.50D-11 DEPred=-1.10D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.05858441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.155523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979446 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480475 5 7 0 1.110916 11.214485 5.090747 6 7 0 2.125433 10.941169 5.939222 7 7 0 2.681424 12.650970 4.565656 8 7 0 -0.489312 7.380103 6.492298 9 7 0 3.766264 4.199826 11.972367 10 6 0 3.039730 11.827375 5.584465 11 6 0 1.459925 12.231517 4.281597 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379648 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277660 8.054277 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362953 10.063669 22 6 0 0.820042 5.787107 10.912868 23 6 0 2.016337 5.273739 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997224 11.884347 6.085026 33 1 0 0.802067 12.631993 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070013 8.960849 37 1 0 -1.020647 6.776364 10.485665 38 1 0 0.630867 5.739853 11.979838 39 1 0 3.190876 4.948675 8.607875 40 1 0 1.514000 5.969803 7.105395 41 1 0 1.960971 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986531 43 1 0 -1.566011 11.471824 0.357068 44 1 0 -0.941690 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637531 48 1 0 -1.371435 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446980 3.884315 5.610105 2.852396 0.000000 6 N 5.938579 5.186280 6.195709 3.086686 1.350502 7 N 7.632997 5.326325 5.677807 4.515629 2.192191 8 N 2.556053 5.270876 7.406149 2.760566 4.384924 9 N 9.349230 12.699510 13.141587 9.011319 10.179048 10 C 7.218844 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018790 5.280794 3.826973 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977154 5.927498 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242196 7.976693 9.179320 20 C 3.982868 7.642690 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054029 22 C 6.073834 9.959764 11.624503 6.958518 7.964806 23 C 6.764682 10.225740 11.204230 6.763327 8.012103 24 C 6.297185 9.316378 9.898750 5.606885 7.152291 25 C 4.981851 7.997037 8.962367 4.469012 6.128730 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682700 32 H 8.006538 6.919785 6.823519 4.796579 3.125392 33 H 6.777099 3.412555 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746237 11.360590 6.574172 7.303809 38 H 6.770123 10.822101 12.673292 7.979547 8.812584 39 H 7.122449 9.755136 9.735643 5.795070 7.480428 40 H 4.926394 7.377040 7.952532 3.622063 5.632759 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150805 2.316419 6.159255 3.361929 2.072212 45 H 3.497258 3.846016 6.772769 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463550 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194393 11.289734 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975603 0.000000 11 C 2.203547 1.322380 5.676525 11.356725 2.087242 12 C 2.434906 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011736 4.295824 14 C 4.612068 5.903651 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172189 10.364939 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252663 7.378514 1.378669 6.862472 6.560190 19 C 8.261074 10.413468 6.486665 1.163211 9.126802 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555211 8.806957 3.732658 4.832392 7.736117 22 C 7.280491 9.532285 4.877856 3.510303 8.354863 23 C 7.206985 9.422753 5.089866 2.592215 8.190858 24 C 6.385360 8.562259 4.252121 3.510843 7.372988 25 C 5.552254 7.754806 2.871219 4.833503 6.672291 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509094 4.787840 28 C 5.483446 5.080329 6.531409 12.822027 5.635270 29 C 6.176056 5.530508 7.208082 13.915279 6.306239 30 C 5.916401 5.428752 6.690540 13.790254 6.208796 31 C 4.909157 4.873856 5.366007 12.571997 5.434681 32 H 2.101058 2.151169 6.370486 9.683284 1.081943 33 H 3.232411 2.149312 6.169841 12.299605 3.147114 34 H 3.262025 5.057126 1.907289 8.163258 4.409805 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207713 37 H 6.921962 9.124847 4.073549 5.635898 8.125339 38 H 8.110268 10.341104 5.835951 3.493201 9.152122 39 H 6.645815 8.713463 4.891963 3.494518 7.515342 40 H 5.142790 7.242316 2.525489 5.647383 6.241172 41 H 4.189127 4.576786 4.923737 10.699357 4.595934 42 H 7.123949 6.257385 8.281096 14.916250 7.131933 43 H 6.713330 6.094530 7.452685 14.704771 6.976027 44 H 3.262762 3.955167 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767045 9.223698 3.752561 46 H 5.647805 6.985264 2.990132 9.638223 6.683542 47 H 6.642759 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179227 11.326934 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672540 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394247 8.972031 8.928027 8.919940 9.263369 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268960 7.492007 7.594916 7.344599 7.885189 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597904 6.599037 6.872933 25 C 7.414589 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655283 29 C 4.715291 5.090103 4.354547 5.125932 5.093428 30 C 4.372147 4.400193 3.851721 4.424443 4.634138 31 C 3.676204 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131677 5.747483 5.877017 4.951739 5.671664 37 H 8.625682 6.564930 6.820679 6.312890 7.046777 38 H 10.104056 8.352763 8.556468 8.275312 8.863566 39 H 8.645962 7.296857 6.939036 7.074732 7.214813 40 H 6.869193 5.155150 4.627060 4.613645 4.791241 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547982 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777429 7.956295 7.073808 8.928120 7.173425 33 H 5.731556 7.623394 7.225590 11.307030 8.092836 34 H 2.423436 4.173218 3.158108 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752856 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671935 13.627275 9.876284 44 H 3.379925 5.139729 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187603 8.573790 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712294 27 C 8.698163 9.605361 9.359125 8.136822 7.052815 28 C 10.081413 10.988583 10.717539 9.473052 8.413675 29 C 10.846760 11.853608 11.708625 10.518444 9.377633 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949169 8.401124 8.133659 7.370228 6.859695 33 H 9.105743 10.072906 10.137742 9.239359 8.180776 34 H 5.103189 5.998813 5.846319 4.729873 3.535692 35 H 6.804418 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275707 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247642 9.040210 8.662879 7.388809 6.406128 42 H 11.923826 12.919571 12.745513 11.534624 10.415808 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567337 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107325 4.917485 46 H 6.440711 7.428298 7.307533 6.150618 4.920046 47 H 6.779496 7.936283 8.091793 7.127096 5.814741 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197883 7.207481 33 H 3.174476 3.708097 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340720 9.143889 10.514511 11.166435 10.527514 38 H 10.055695 10.629351 12.014939 12.850700 12.390314 39 H 8.144607 8.173948 9.455461 10.593030 10.578321 40 H 5.893406 6.117270 7.455127 8.467766 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937796 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040860 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544520 5.215982 5.207847 37 H 9.150434 8.404531 9.278462 5.631534 6.818158 38 H 11.044728 9.156199 10.910985 7.022295 8.942662 39 H 9.441122 7.424185 9.518198 5.019139 8.084073 40 H 7.126791 6.495336 7.597725 2.752123 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523830 42 H 3.390749 7.979082 4.876935 6.933497 6.066671 43 H 2.136507 7.995578 4.120279 6.556898 4.579148 44 H 2.813146 5.156260 2.673822 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246894 7.426853 6.270557 2.645873 3.063030 47 H 4.426081 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324329 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144221 11.543624 9.235725 44 H 6.030631 7.107240 9.061300 8.306271 6.113491 45 H 4.832593 5.528739 7.345075 6.678542 4.606681 46 H 5.807078 6.876325 8.453218 6.377314 4.041504 47 H 5.372211 6.965021 8.864995 7.545770 5.158428 48 H 6.702998 8.111938 9.924034 8.087217 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766695 4.410516 47 H 4.896104 6.869987 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669264923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 845. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3119 1485. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000062 0.000000697 0.000000395 2 9 0.000000308 0.000001114 0.000000666 3 9 -0.000000451 0.000000331 -0.000000108 4 8 -0.000000117 -0.000000042 -0.000000130 5 7 0.000000685 -0.000000330 0.000000362 6 7 0.000000669 -0.000000501 0.000000261 7 7 0.000001174 -0.000000613 0.000000459 8 7 -0.000000076 0.000000053 -0.000000172 9 7 -0.000000430 -0.000002051 -0.000001166 10 6 0.000000967 -0.000000691 0.000000079 11 6 0.000000872 -0.000000042 0.000000535 12 6 0.000000553 0.000000229 0.000000331 13 6 -0.000000015 0.000000273 0.000000224 14 6 -0.000000174 0.000000628 0.000000174 15 6 -0.000000682 0.000000854 -0.000000008 16 6 -0.000000243 0.000000442 0.000000166 17 6 -0.000000110 0.000000306 0.000000069 18 6 -0.000000187 -0.000000013 -0.000000099 19 6 -0.000000383 -0.000001691 -0.000000987 20 6 -0.000000166 -0.000000477 -0.000000384 21 6 -0.000000060 -0.000000659 -0.000000238 22 6 -0.000000091 -0.000001067 -0.000000513 23 6 -0.000000254 -0.000001333 -0.000000740 24 6 -0.000000444 -0.000001141 -0.000000714 25 6 -0.000000379 -0.000000717 -0.000000596 26 6 -0.000000016 0.000000521 0.000000240 27 6 -0.000000182 0.000000314 0.000000014 28 6 -0.000000299 0.000000583 0.000000004 29 6 -0.000000099 0.000000884 0.000000363 30 6 0.000000093 0.000001081 0.000000560 31 6 0.000000078 0.000000950 0.000000386 32 1 0.000001009 -0.000001163 0.000000103 33 1 0.000000895 0.000000215 0.000000600 34 1 -0.000000172 -0.000000137 -0.000000169 35 1 -0.000000024 0.000000946 0.000000398 36 1 0.000000007 0.000000290 0.000000115 37 1 0.000000129 -0.000000473 -0.000000120 38 1 0.000000014 -0.000001175 -0.000000506 39 1 -0.000000621 -0.000001324 -0.000000960 40 1 -0.000000507 -0.000000607 -0.000000571 41 1 -0.000000328 0.000000033 -0.000000151 42 1 -0.000000157 0.000001039 0.000000380 43 1 0.000000209 0.000001385 0.000000733 44 1 0.000000642 0.000000466 0.000000623 45 1 0.000000542 0.000000053 0.000000323 46 1 -0.000000777 0.000000533 -0.000000228 47 1 -0.000000781 0.000001039 -0.000000018 48 1 -0.000000687 0.000000988 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000028 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= 3.23D-11 DEPred=-1.16D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.30728993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 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2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.050704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979443 6.699204 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391253 9.345360 -0.041545 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110921 11.214481 5.090747 6 7 0 2.125433 10.941164 5.939228 7 7 0 2.681439 12.650953 4.565653 8 7 0 -0.489315 7.380107 6.492299 9 7 0 3.766271 4.199840 11.972367 10 6 0 3.039737 11.827363 5.584468 11 6 0 1.459938 12.231506 4.281593 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352521 8.344487 4.379650 15 6 0 -1.369707 7.119357 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183646 7.277655 8.054276 18 6 0 -0.864022 7.030414 7.772158 19 6 0 2.981167 4.681891 11.262227 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110571 6.362931 10.063666 22 6 0 0.820033 5.787089 10.912864 23 6 0 2.016341 5.273746 10.389948 24 6 0 2.265931 5.345733 9.012311 25 6 0 1.325510 5.920982 8.171959 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302954 9.709536 0.659562 29 6 0 0.339075 10.493223 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099959 32 1 0 3.997229 11.884332 6.085032 33 1 0 0.802085 12.631982 3.522957 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733842 7.070007 8.960847 37 1 0 -1.020667 6.776322 10.485661 38 1 0 0.630850 5.739818 11.979833 39 1 0 3.190898 4.948723 8.607879 40 1 0 1.514018 5.969845 7.105400 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462184 10.806225 -0.986531 43 1 0 -1.566010 11.471827 0.357067 44 1 0 -0.941686 11.087885 4.836112 45 1 0 -0.251798 10.115167 6.146514 46 1 0 -0.489981 6.497028 3.635539 47 1 0 -2.265063 6.519399 3.637533 48 1 0 -1.371445 7.427340 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446986 3.884319 5.610106 2.852394 0.000000 6 N 5.938582 5.186283 6.195716 3.086688 1.350502 7 N 7.633004 5.326330 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179036 10 C 7.218847 5.844813 6.183275 4.074113 2.083198 11 C 6.596152 4.018794 5.280786 3.826965 1.345691 12 C 4.088701 3.015403 5.833691 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179309 20 C 3.982868 7.642692 9.472002 4.748935 6.060293 21 C 4.699279 8.734448 10.829095 6.071583 7.054041 22 C 6.073834 9.959770 11.624505 6.958522 7.964813 23 C 6.764682 10.225740 11.204225 6.763324 8.012094 24 C 6.297186 9.316372 9.898739 5.606874 7.152266 25 C 4.981853 7.997031 8.962356 4.469001 6.128706 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949713 5.155984 30 C 6.931760 2.343705 3.610220 4.799927 4.715115 31 C 5.611390 1.354436 4.068841 3.688089 3.682702 32 H 8.006540 6.919790 6.823524 4.796577 3.125392 33 H 6.777110 3.412560 5.102255 4.320579 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746252 11.360600 6.574184 7.303836 38 H 6.770122 10.822111 12.673298 7.979555 8.812599 39 H 7.122450 9.755124 9.735625 5.795053 7.480391 40 H 4.926397 7.377027 7.952514 3.622041 5.632719 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150815 2.316420 6.159254 3.361929 2.072212 45 H 3.497264 3.846016 6.772769 2.721229 2.044538 46 H 4.208526 4.651717 5.471330 2.630654 5.189883 47 H 3.463544 4.388917 6.572896 3.945770 5.962625 48 H 4.611342 3.467547 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445733 0.000000 9 N 9.194377 11.289712 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975580 0.000000 11 C 2.203547 1.322380 5.676521 11.356709 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422617 2.970498 10.011733 4.295823 14 C 4.612068 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172191 10.364943 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038451 8.044369 2.306736 7.760535 7.354150 18 C 5.252660 7.378511 1.378669 6.862473 6.560185 19 C 8.261059 10.413448 6.486665 1.163211 9.126782 20 C 5.643294 7.882908 2.462904 5.393126 6.869455 21 C 6.555220 8.806968 3.732660 4.832392 7.736127 22 C 7.280496 9.532291 4.877858 3.510303 8.354867 23 C 7.206971 9.422736 5.089866 2.592215 8.190840 24 C 6.385329 8.562223 4.252119 3.510843 7.372951 25 C 5.552224 7.754772 2.871217 4.833503 6.672257 26 C 4.023640 4.382610 4.427036 11.345402 4.659531 27 C 4.397728 4.502633 5.181923 11.509089 4.787842 28 C 5.483453 5.080325 6.531408 12.822022 5.635273 29 C 6.176063 5.530508 7.208081 13.915275 6.306243 30 C 5.916407 5.428754 6.690540 13.790251 6.208801 31 C 4.909162 4.873858 5.366007 12.571994 5.434685 32 H 2.101058 2.151168 6.370478 9.683257 1.081943 33 H 3.232411 2.149312 6.169838 12.299591 3.147114 34 H 3.262023 5.057118 1.907288 8.163255 4.409800 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908588 8.932523 3.350790 7.717421 8.207715 37 H 6.921987 9.124877 4.073553 5.635897 8.125367 38 H 8.110283 10.341121 5.835953 3.493201 9.152138 39 H 6.645771 8.713409 4.891960 3.494518 7.515288 40 H 5.142742 7.242265 2.525485 5.647382 6.241119 41 H 4.189133 4.576778 4.923734 10.699352 4.595935 42 H 7.123956 6.257384 8.281095 14.916245 7.131938 43 H 6.713335 6.094535 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525166 4.187268 2.767044 9.223694 3.752560 46 H 5.647807 6.985257 2.990135 9.638229 6.683540 47 H 6.642760 7.932543 3.470416 10.546412 7.752802 48 H 6.086723 6.954826 4.179228 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214533 4.789570 4.817726 3.915581 4.672538 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394233 8.972027 8.928024 8.919940 9.263373 20 C 7.400214 5.369015 5.282798 4.933538 5.478287 21 C 8.386837 6.411902 6.528334 6.146303 6.769059 22 C 9.268967 7.492015 7.594920 7.344601 7.885189 23 C 9.275344 7.683392 7.629001 7.543365 7.934268 24 C 8.393044 6.839676 6.597894 6.599035 6.872940 25 C 7.414562 5.641182 5.342681 5.237063 5.562508 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752177 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601433 4.874306 5.925387 34 H 4.414067 2.665861 1.923668 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131684 5.747489 5.877018 4.951739 5.671661 37 H 8.625711 6.564953 6.820692 6.312894 7.046774 38 H 10.104074 8.352777 8.556476 8.275315 8.863564 39 H 8.645919 7.296834 6.939021 7.074729 7.214822 40 H 6.869149 5.155122 4.627041 4.613641 4.791252 41 H 4.047172 3.828713 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056733 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091290 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865293 6.247911 5.756146 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224444 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777426 7.956294 7.073802 8.928095 7.173414 33 H 5.731558 7.623402 7.225592 11.307018 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866414 5.069155 4.648098 2.675473 3.408062 39 H 6.187460 5.883547 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379929 5.139737 5.008938 9.885368 6.130798 45 H 2.556608 3.927221 3.540231 8.132839 4.485809 46 H 2.766990 4.796157 4.187603 8.573795 5.083958 47 H 2.690425 4.482098 4.395358 9.435853 5.582046 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036422 9.077377 9.031161 7.922442 6.712284 27 C 8.698168 9.605364 9.359121 8.136811 7.052804 28 C 10.081418 10.988586 10.717536 9.473042 8.413665 29 C 10.846765 11.853612 11.708622 10.518434 9.377623 30 C 10.332336 11.439337 11.457360 10.361725 9.131680 31 C 8.978982 10.109986 10.189819 9.146864 7.884983 32 H 7.949177 8.401126 8.133638 7.370185 6.859656 33 H 9.105757 10.072915 10.137732 9.239333 8.180752 34 H 5.103194 5.998817 5.846317 4.729863 3.535681 35 H 6.804421 8.074366 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247645 9.040212 8.662874 7.388798 6.406116 42 H 11.923831 12.919574 12.745509 11.534614 10.415799 43 H 11.065133 12.224332 12.325102 11.275018 10.012257 44 H 7.095298 8.254030 8.567335 7.791133 6.554764 45 H 5.426167 6.526804 6.825726 6.107311 4.917469 46 H 6.440710 7.428298 7.307538 6.150627 4.920055 47 H 6.779491 7.936280 8.091797 7.127106 5.814751 48 H 7.831961 8.934998 8.935016 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616328 6.436193 7.197889 7.207487 33 H 3.174468 3.708083 4.121964 4.109843 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340733 9.143900 10.514522 11.166447 10.527527 38 H 10.055703 10.629358 12.014946 12.850707 12.390323 39 H 8.144592 8.173931 9.455444 10.593014 10.578307 40 H 5.893389 6.117251 7.455110 8.467750 8.313734 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436454 5.219780 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926337 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040854 4.990951 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860976 8.761013 8.544530 5.215983 5.207847 37 H 9.150447 8.404557 9.278493 5.631545 6.818163 38 H 11.044737 9.156213 10.911004 7.022302 8.942665 39 H 9.441109 7.424123 9.518158 5.019125 8.084069 40 H 7.126776 6.495278 7.597685 2.752101 5.630492 41 H 3.369654 5.280616 4.270408 3.172604 4.523830 42 H 3.390749 7.979089 4.876926 6.933497 6.066673 43 H 2.136507 7.995584 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022950 46 H 4.246891 7.426851 6.270548 2.645875 3.063030 47 H 4.426081 8.601689 6.839897 3.874086 2.512167 48 H 3.062227 7.887437 5.749501 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804094 10.085931 7.324311 5.425802 42 H 11.096136 12.249496 13.922052 11.567581 9.485583 43 H 9.734725 11.177369 13.144231 11.543611 9.235712 44 H 6.030639 7.107265 9.061316 8.306250 6.113468 45 H 4.832599 5.528765 7.345091 6.678519 4.606654 46 H 5.807076 6.876322 8.453216 6.377326 4.041518 47 H 5.372206 6.965011 8.864989 7.545786 5.158446 48 H 6.702995 8.111937 9.924033 8.087224 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054324 4.766695 4.410517 47 H 4.896103 6.869987 5.981360 4.904995 4.824704 48 H 3.557334 5.128208 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671633290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000008 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000735 0.000000287 2 9 0.000000326 0.000001093 0.000000680 3 9 -0.000000447 0.000000343 -0.000000125 4 8 -0.000000165 -0.000000058 -0.000000080 5 7 0.000000693 -0.000000055 0.000000345 6 7 0.000000813 -0.000000677 0.000000177 7 7 0.000000977 -0.000000510 0.000000425 8 7 -0.000000216 0.000000064 -0.000000081 9 7 -0.000000368 -0.000002088 -0.000001107 10 6 0.000000942 -0.000000765 0.000000222 11 6 0.000000947 -0.000000126 0.000000415 12 6 0.000000468 0.000000150 0.000000393 13 6 0.000000056 0.000000331 0.000000122 14 6 -0.000000183 0.000000660 0.000000198 15 6 -0.000000635 0.000000807 -0.000000035 16 6 -0.000000140 0.000000489 0.000000079 17 6 -0.000000007 0.000000282 0.000000096 18 6 -0.000000140 -0.000000087 -0.000000035 19 6 -0.000000533 -0.000001620 -0.000001127 20 6 -0.000000189 -0.000000478 -0.000000300 21 6 -0.000000024 -0.000000637 -0.000000303 22 6 0.000000011 -0.000001080 -0.000000553 23 6 -0.000000269 -0.000001325 -0.000000699 24 6 -0.000000475 -0.000001158 -0.000000680 25 6 -0.000000376 -0.000000762 -0.000000545 26 6 -0.000000028 0.000000544 0.000000193 27 6 -0.000000234 0.000000358 0.000000022 28 6 -0.000000250 0.000000507 0.000000117 29 6 -0.000000120 0.000000911 0.000000309 30 6 0.000000070 0.000001105 0.000000519 31 6 0.000000147 0.000000888 0.000000517 32 1 0.000001028 -0.000001138 0.000000117 33 1 0.000000927 0.000000181 0.000000652 34 1 -0.000000176 -0.000000130 -0.000000163 35 1 -0.000000031 0.000000937 0.000000388 36 1 0.000000035 0.000000275 0.000000154 37 1 0.000000128 -0.000000433 -0.000000129 38 1 0.000000022 -0.000001154 -0.000000519 39 1 -0.000000645 -0.000001343 -0.000000961 40 1 -0.000000532 -0.000000620 -0.000000585 41 1 -0.000000345 0.000000061 -0.000000191 42 1 -0.000000156 0.000001046 0.000000357 43 1 0.000000192 0.000001395 0.000000725 44 1 0.000000653 0.000000464 0.000000571 45 1 0.000000530 0.000000052 0.000000355 46 1 -0.000000807 0.000000538 -0.000000241 47 1 -0.000000795 0.000001038 -0.000000013 48 1 -0.000000689 0.000000990 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000032 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= -5.18D-11 DEPred=-4.05D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.19162470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 -0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 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0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000021 0.000004 NO Predicted change in Energy=-8.419435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993401 10.817130 2.790042 3 9 0 2.391261 9.345371 -0.041542 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110913 11.214486 5.090747 6 7 0 2.125430 10.941169 5.939222 7 7 0 2.681418 12.650975 4.565659 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766263 4.199823 11.972365 10 6 0 3.039726 11.827378 5.584466 11 6 0 1.459920 12.231520 4.281600 12 6 0 -0.109711 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379647 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810215 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981161 4.681878 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110554 6.362964 10.063670 22 6 0 0.820048 5.787118 10.912868 23 6 0 2.016337 5.273737 10.389947 24 6 0 2.265912 5.345690 9.012306 25 6 0 1.325493 5.920944 8.171953 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493226 0.044144 30 6 0 -0.779463 10.860588 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997220 11.884351 6.085027 33 1 0 0.802061 12.631997 3.522970 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979387 4.143953 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020635 6.776385 10.485667 38 1 0 0.630878 5.739873 11.979840 39 1 0 3.190865 4.948651 8.607870 40 1 0 1.513989 5.969782 7.105391 41 1 0 1.960974 8.672121 2.421674 42 1 0 0.462188 10.806229 -0.986530 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941693 11.087879 4.836112 45 1 0 -0.251799 10.115163 6.146514 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371432 7.427333 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884315 5.610105 2.852397 0.000000 6 N 5.938576 5.186279 6.195706 3.086685 1.350502 7 N 7.632993 5.326325 5.677808 4.515630 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179049 10 C 7.218840 5.844808 6.183271 4.074117 2.083198 11 C 6.596139 4.018790 5.280796 3.826975 1.345691 12 C 4.088690 3.015402 5.833691 2.422628 1.446305 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268571 17 C 1.714640 6.346353 9.526146 4.977153 5.927494 18 C 2.543228 6.358945 8.775521 4.072237 5.347594 19 C 8.188872 11.582983 12.242194 7.976692 9.179321 20 C 3.982868 7.642690 9.472004 4.748936 6.060296 21 C 4.699279 8.734436 10.829087 6.071572 7.054020 22 C 6.073835 9.959760 11.624499 6.958514 7.964799 23 C 6.764681 10.225740 11.204229 6.763326 8.012104 24 C 6.297185 9.316381 9.898753 5.606888 7.152300 25 C 4.981851 7.997041 8.962370 4.469017 6.128740 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155982 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006535 6.919785 6.823516 4.796579 3.125392 33 H 6.777094 3.412555 5.102275 4.320591 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040931 6.851016 37 H 4.423468 8.746230 11.360584 6.574164 7.303793 38 H 6.770124 10.822096 12.673287 7.979541 8.812572 39 H 7.122448 9.755141 9.735648 5.795076 7.480444 40 H 4.926393 7.377046 7.952538 3.622074 5.632778 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374136 2.555514 4.510065 5.769501 5.444252 44 H 4.150801 2.316419 6.159255 3.361929 2.072212 45 H 3.497253 3.846016 6.772768 2.721229 2.044539 46 H 4.208532 4.651719 5.471336 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467550 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445741 0.000000 9 N 9.194395 11.289737 7.632512 0.000000 10 C 1.321800 1.358184 5.749482 9.975606 0.000000 11 C 2.203547 1.322380 5.676526 11.356727 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970499 10.011735 4.295824 14 C 4.612068 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945643 3.172187 10.364936 6.792593 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038447 8.044361 2.306736 7.760533 7.354145 18 C 5.252662 7.378513 1.378669 6.862472 6.560189 19 C 8.261076 10.413470 6.486665 1.163211 9.126805 20 C 5.643301 7.882915 2.462904 5.393125 6.869464 21 C 6.555201 8.806947 3.732657 4.832392 7.736107 22 C 7.280483 9.532277 4.877856 3.510302 8.354854 23 C 7.206986 9.422754 5.089865 2.592215 8.190860 24 C 6.385371 8.562271 4.252121 3.510843 7.373001 25 C 5.552265 7.754818 2.871220 4.833503 6.672304 26 C 4.023634 4.382613 4.427037 11.345405 4.659528 27 C 4.397720 4.502639 5.181924 11.509093 4.787839 28 C 5.483443 5.080330 6.531409 12.822026 5.635268 29 C 6.176054 5.530509 7.208082 13.915278 6.306237 30 C 5.916400 5.428752 6.690540 13.790254 6.208795 31 C 4.909156 4.873856 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370487 9.683288 1.081943 33 H 3.232411 2.149312 6.169843 12.299607 3.147114 34 H 3.262025 5.057128 1.907289 8.163257 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908583 8.932512 3.350790 7.717417 8.207708 37 H 6.921945 9.124828 4.073547 5.635898 8.125321 38 H 8.110255 10.341089 5.835950 3.493201 9.152108 39 H 6.645834 8.713484 4.891964 3.494517 7.515364 40 H 5.142811 7.242339 2.525491 5.647382 6.241196 41 H 4.189125 4.576787 4.923737 10.699356 4.595934 42 H 7.123947 6.257385 8.281096 14.916249 7.131931 43 H 6.713329 6.094530 7.452685 14.704770 6.976026 44 H 3.262763 3.955167 4.085977 10.978901 4.118081 45 H 2.525169 4.187267 2.767046 9.223699 3.752562 46 H 5.647805 6.985265 2.990130 9.638220 6.683543 47 H 6.642759 7.932547 3.470413 10.546404 7.752803 48 H 6.086719 6.954831 4.179226 11.326931 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214523 4.789561 4.817723 3.915582 4.672542 18 C 6.681031 4.387794 4.270128 3.670766 4.346688 19 C 10.394249 8.972032 8.928026 8.919939 9.263367 20 C 7.400218 5.369014 5.282798 4.933538 5.478285 21 C 8.386815 6.411882 6.528323 6.146299 6.769061 22 C 9.268952 7.492001 7.594912 7.344598 7.885189 23 C 9.275357 7.683395 7.629003 7.543365 7.934263 24 C 8.393083 6.839697 6.597907 6.599037 6.872930 25 C 7.414600 5.641205 5.342695 5.237065 5.562498 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715292 5.090102 4.354547 5.125932 5.093429 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858711 3.601440 4.874309 5.925394 34 H 4.414077 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671666 37 H 8.625665 6.564917 6.820671 6.312887 7.046779 38 H 10.104043 8.352753 8.556462 8.275311 8.863567 39 H 8.645980 7.296868 6.939042 7.074733 7.214808 40 H 6.869213 5.155163 4.627068 4.613646 4.791236 41 H 4.047183 3.828714 2.726225 3.862670 3.817601 42 H 5.547983 6.138403 5.438438 6.176504 6.056736 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717194 1.091096 2.189653 2.811292 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756145 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967941 12.730928 9.097447 31 C 4.534336 6.862808 6.616150 11.491723 7.770021 32 H 6.777429 7.956292 7.073807 8.928123 7.173425 33 H 5.731556 7.623390 7.225589 11.307031 8.092836 34 H 2.423436 4.173217 3.158107 7.099992 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163398 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187462 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627274 9.876284 44 H 3.379924 5.139725 5.008933 9.885372 6.130795 45 H 2.556606 3.927211 3.540226 8.132843 4.485807 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482105 4.395359 9.435846 5.582045 48 H 3.436362 5.706854 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077369 9.031162 7.922454 6.712297 27 C 8.698159 9.605357 9.359124 8.136825 7.052818 28 C 10.081409 10.988579 10.717538 9.473055 8.413678 29 C 10.846756 11.853605 11.708625 10.518447 9.377636 30 C 10.332325 11.439329 11.457362 10.361737 9.131692 31 C 8.978971 10.109978 10.189821 9.146875 7.884995 32 H 7.949158 8.401115 8.133662 7.370242 6.859709 33 H 9.105734 10.072899 10.137743 9.239368 8.180786 34 H 5.103185 5.998809 5.846318 4.729876 3.535696 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932191 4.252799 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142709 1.084191 41 H 8.247638 9.040206 8.662878 7.388812 6.406131 42 H 11.923822 12.919567 12.745512 11.534626 10.415811 43 H 11.065122 12.224324 12.325103 11.275029 10.012267 44 H 7.095278 8.254015 8.567337 7.791152 6.554783 45 H 5.426146 6.526789 6.825729 6.107332 4.917492 46 H 6.440712 7.428298 7.307531 6.150614 4.920042 47 H 6.779499 7.936285 8.091791 7.127091 5.814736 48 H 7.831962 8.934997 8.935010 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616322 6.436185 7.197881 7.207479 33 H 3.174479 3.708101 4.121982 4.109856 3.623783 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340713 9.143882 10.514504 11.166428 10.527507 38 H 10.055689 10.629345 12.014933 12.850694 12.390309 39 H 8.144613 8.173954 9.455466 10.593035 10.578327 40 H 5.893414 6.117278 7.455135 8.467773 8.313755 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192201 3.926338 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040861 4.990961 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860972 8.761009 8.544515 5.215981 5.207847 37 H 9.150427 8.404512 9.278446 5.631527 6.818155 38 H 11.044723 9.156183 10.910973 7.022290 8.942661 39 H 9.441128 7.424209 9.518214 5.019145 8.084075 40 H 7.126798 6.495361 7.597743 2.752134 5.630498 41 H 3.369654 5.280613 4.270427 3.172605 4.523830 42 H 3.390749 7.979080 4.876938 6.933497 6.066671 43 H 2.136507 7.995576 4.120280 6.556898 4.579148 44 H 2.813146 5.156260 2.673821 3.644904 2.556494 45 H 4.109435 4.603039 3.785242 2.558526 3.022953 46 H 4.246894 7.426853 6.270559 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062229 7.887435 5.749510 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712206 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804078 10.085919 7.324335 5.425831 42 H 11.096135 12.249478 13.922039 11.567602 9.485605 43 H 9.734721 11.177348 13.144216 11.543630 9.235731 44 H 6.030626 7.107227 9.061291 8.306281 6.113503 45 H 4.832588 5.528725 7.345065 6.678553 4.606696 46 H 5.807080 6.876327 8.453219 6.377308 4.041497 47 H 5.372214 6.965027 8.864999 7.545763 5.158419 48 H 6.703000 8.111940 9.924034 8.087212 5.702656 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494516 6.390570 6.054327 4.766694 4.410516 47 H 4.896105 6.869988 5.981360 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669578773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3330 1969. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000037 0.000000713 0.000000363 2 9 0.000000319 0.000001111 0.000000658 3 9 -0.000000448 0.000000330 -0.000000113 4 8 -0.000000136 -0.000000034 -0.000000133 5 7 0.000000763 -0.000000229 0.000000341 6 7 0.000000657 -0.000000514 0.000000247 7 7 0.000001104 -0.000000534 0.000000347 8 7 -0.000000104 0.000000025 -0.000000067 9 7 -0.000000410 -0.000002065 -0.000001148 10 6 0.000000957 -0.000000801 0.000000186 11 6 0.000000825 -0.000000095 0.000000528 12 6 0.000000557 0.000000224 0.000000333 13 6 0.000000015 0.000000296 0.000000214 14 6 -0.000000177 0.000000615 0.000000155 15 6 -0.000000678 0.000000846 -0.000000012 16 6 -0.000000265 0.000000462 0.000000144 17 6 -0.000000024 0.000000289 0.000000070 18 6 -0.000000131 -0.000000035 -0.000000097 19 6 -0.000000309 -0.000001736 -0.000000922 20 6 -0.000000198 -0.000000461 -0.000000402 21 6 -0.000000047 -0.000000654 -0.000000291 22 6 -0.000000185 -0.000001020 -0.000000490 23 6 -0.000000277 -0.000001319 -0.000000759 24 6 -0.000000449 -0.000001124 -0.000000825 25 6 -0.000000420 -0.000000705 -0.000000571 26 6 0.000000006 0.000000510 0.000000228 27 6 -0.000000198 0.000000319 0.000000028 28 6 -0.000000292 0.000000568 0.000000026 29 6 -0.000000095 0.000000886 0.000000349 30 6 0.000000077 0.000001088 0.000000567 31 6 0.000000070 0.000000948 0.000000408 32 1 0.000001038 -0.000001149 0.000000109 33 1 0.000000935 0.000000202 0.000000634 34 1 -0.000000168 -0.000000141 -0.000000167 35 1 -0.000000028 0.000000949 0.000000400 36 1 -0.000000002 0.000000286 0.000000123 37 1 0.000000132 -0.000000481 -0.000000119 38 1 0.000000015 -0.000001183 -0.000000497 39 1 -0.000000607 -0.000001324 -0.000000956 40 1 -0.000000500 -0.000000606 -0.000000560 41 1 -0.000000336 0.000000038 -0.000000157 42 1 -0.000000157 0.000001041 0.000000373 43 1 0.000000207 0.000001388 0.000000729 44 1 0.000000644 0.000000459 0.000000626 45 1 0.000000536 0.000000053 0.000000326 46 1 -0.000000781 0.000000537 -0.000000228 47 1 -0.000000783 0.000001038 -0.000000017 48 1 -0.000000688 0.000000989 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000027 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= 1.64D-11 DEPred=-8.42D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.55477575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.740827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345362 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125432 10.941166 5.939227 7 7 0 2.681435 12.650957 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039735 11.827366 5.584467 11 6 0 1.459935 12.231509 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379650 15 6 0 -1.369704 7.119356 3.455901 16 6 0 -1.475290 7.895659 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110568 6.362937 10.063666 22 6 0 0.820036 5.787094 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265928 5.345725 9.012310 25 6 0 1.325506 5.920975 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974577 28 6 0 1.302955 9.709537 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884336 6.085030 33 1 0 0.802080 12.631984 3.522959 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070010 8.960848 37 1 0 -1.020661 6.776333 10.485662 38 1 0 0.630855 5.739827 11.979834 39 1 0 3.190892 4.948709 8.607877 40 1 0 1.514013 5.969833 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265061 6.519397 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610105 2.852395 0.000000 6 N 5.938580 5.186282 6.195714 3.086688 1.350502 7 N 7.633001 5.326329 5.677801 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011315 10.179039 10 C 7.218845 5.844811 6.183274 4.074114 2.083198 11 C 6.596148 4.018793 5.280787 3.826967 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927500 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179312 20 C 3.982868 7.642692 9.472002 4.748935 6.060294 21 C 4.699279 8.734446 10.829093 6.071581 7.054038 22 C 6.073834 9.959768 11.624504 6.958521 7.964811 23 C 6.764682 10.225740 11.204225 6.763324 8.012096 24 C 6.297186 9.316373 9.898741 5.606877 7.152273 25 C 4.981852 7.997033 8.962358 4.469004 6.128713 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949713 5.155983 30 C 6.931760 2.343705 3.610220 4.799927 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682701 32 H 8.006539 6.919789 6.823522 4.796577 3.125392 33 H 6.777106 3.412558 5.102258 4.320581 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851023 37 H 4.423466 8.746248 11.360597 6.574181 7.303828 38 H 6.770122 10.822109 12.673296 7.979552 8.812595 39 H 7.122450 9.755127 9.735629 5.795057 7.480401 40 H 4.926396 7.377031 7.952518 3.622047 5.632730 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150811 2.316421 6.159255 3.361929 2.072212 45 H 3.497262 3.846016 6.772768 2.721229 2.044539 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463547 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194381 11.289717 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975586 0.000000 11 C 2.203547 1.322380 5.676522 11.356713 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991222 17 C 6.038450 8.044367 2.306736 7.760535 7.354149 18 C 5.252660 7.378512 1.378669 6.862472 6.560186 19 C 8.261063 10.413453 6.486665 1.163211 9.126787 20 C 5.643296 7.882910 2.462904 5.393126 6.869457 21 C 6.555217 8.806965 3.732660 4.832392 7.736124 22 C 7.280494 9.532289 4.877857 3.510303 8.354865 23 C 7.206975 9.422741 5.089866 2.592215 8.190845 24 C 6.385338 8.562233 4.252119 3.510843 7.372961 25 C 5.552232 7.754781 2.871217 4.833503 6.672266 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509089 4.787841 28 C 5.483451 5.080324 6.531408 12.822022 5.635271 29 C 6.176061 5.530507 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208800 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683264 1.081943 33 H 3.232411 2.149312 6.169839 12.299595 3.147114 34 H 3.262025 5.057120 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932520 3.350790 7.717420 8.207713 37 H 6.921980 9.124869 4.073552 5.635897 8.125359 38 H 8.110278 10.341116 5.835952 3.493201 9.152133 39 H 6.645783 8.713424 4.891961 3.494518 7.515303 40 H 5.142756 7.242279 2.525486 5.647382 6.241134 41 H 4.189132 4.576779 4.923735 10.699352 4.595934 42 H 7.123954 6.257383 8.281095 14.916245 7.131935 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262762 3.955169 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985258 2.990134 9.638226 6.683540 47 H 6.642760 7.932544 3.470415 10.546410 7.752802 48 H 6.086723 6.954827 4.179228 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214531 4.789567 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394237 8.972028 8.928024 8.919940 9.263371 20 C 7.400215 5.369014 5.282798 4.933538 5.478286 21 C 8.386834 6.411898 6.528332 6.146302 6.769059 22 C 9.268965 7.492013 7.594919 7.344600 7.885189 23 C 9.275347 7.683392 7.629001 7.543365 7.934267 24 C 8.393052 6.839680 6.597897 6.599036 6.872937 25 C 7.414569 5.641186 5.342684 5.237063 5.562506 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747487 5.877017 4.951739 5.671662 37 H 8.625704 6.564947 6.820688 6.312893 7.046775 38 H 10.104069 8.352773 8.556473 8.275314 8.863564 39 H 8.645930 7.296840 6.939025 7.074729 7.214818 40 H 6.869162 5.155130 4.627046 4.613642 4.791248 41 H 4.047174 3.828713 2.726224 3.862669 3.817600 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081059 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091291 4.227324 2.788577 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486912 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956293 7.073803 8.928102 7.173417 33 H 5.731557 7.623399 7.225591 11.307021 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829012 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139734 5.008937 9.885368 6.130797 45 H 2.556608 3.927219 3.540230 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582046 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922444 6.712287 27 C 8.698166 9.605363 9.359122 8.136814 7.052806 28 C 10.081416 10.988584 10.717536 9.473044 8.413667 29 C 10.846764 11.853611 11.708623 10.518436 9.377626 30 C 10.332334 11.439336 11.457360 10.361727 9.131682 31 C 8.978980 10.109985 10.189820 9.146866 7.884985 32 H 7.949174 8.401125 8.133644 7.370197 6.859667 33 H 9.105753 10.072912 10.137735 9.239340 8.180759 34 H 5.103193 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247644 9.040211 8.662874 7.388800 6.406119 42 H 11.923830 12.919573 12.745510 11.534616 10.415801 43 H 11.065131 12.224331 12.325102 11.275020 10.012258 44 H 7.095294 8.254027 8.567336 7.791137 6.554767 45 H 5.426163 6.526801 6.825727 6.107315 4.917474 46 H 6.440710 7.428298 7.307536 6.150623 4.920051 47 H 6.779492 7.936280 8.091795 7.127102 5.814747 48 H 7.831961 8.934998 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616326 6.436190 7.197887 7.207485 33 H 3.174470 3.708086 4.121966 4.109845 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340730 9.143896 10.514519 11.166444 10.527524 38 H 10.055700 10.629355 12.014943 12.850705 12.390320 39 H 8.144596 8.173935 9.455448 10.593018 10.578310 40 H 5.893394 6.117256 7.455114 8.467754 8.313738 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761012 8.544527 5.215983 5.207847 37 H 9.150444 8.404550 9.278484 5.631541 6.818162 38 H 11.044734 9.156209 10.910998 7.022300 8.942664 39 H 9.441112 7.424140 9.518169 5.019128 8.084070 40 H 7.126780 6.495295 7.597696 2.752107 5.630493 41 H 3.369654 5.280615 4.270411 3.172604 4.523829 42 H 3.390749 7.979086 4.876927 6.933497 6.066673 43 H 2.136507 7.995582 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673826 3.644904 2.556495 45 H 4.109436 4.603038 3.785245 2.558526 3.022951 46 H 4.246892 7.426851 6.270550 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874086 2.512167 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804091 10.085928 7.324315 5.425807 42 H 11.096136 12.249493 13.922049 11.567584 9.485587 43 H 9.734724 11.177365 13.144228 11.543614 9.235715 44 H 6.030635 7.107258 9.061311 8.306256 6.113474 45 H 4.832596 5.528758 7.345086 6.678525 4.606662 46 H 5.807077 6.876323 8.453216 6.377322 4.041514 47 H 5.372208 6.965014 8.864990 7.545780 5.158441 48 H 6.702997 8.111937 9.924033 8.087221 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671572544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000013 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2923 1512. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000050 0.000000722 0.000000281 2 9 0.000000326 0.000001094 0.000000678 3 9 -0.000000452 0.000000346 -0.000000124 4 8 -0.000000158 -0.000000060 -0.000000088 5 7 0.000000567 -0.000000032 0.000000274 6 7 0.000000932 -0.000000715 0.000000268 7 7 0.000000896 -0.000000577 0.000000451 8 7 -0.000000195 0.000000065 -0.000000111 9 7 -0.000000425 -0.000002050 -0.000001159 10 6 0.000000947 -0.000000703 0.000000172 11 6 0.000001110 -0.000000043 0.000000407 12 6 0.000000409 0.000000083 0.000000391 13 6 0.000000063 0.000000338 0.000000115 14 6 -0.000000185 0.000000666 0.000000219 15 6 -0.000000628 0.000000801 -0.000000033 16 6 -0.000000195 0.000000515 0.000000035 17 6 -0.000000018 0.000000282 0.000000098 18 6 -0.000000163 -0.000000100 0.000000033 19 6 -0.000000289 -0.000001773 -0.000000907 20 6 -0.000000190 -0.000000479 -0.000000287 21 6 -0.000000026 -0.000000632 -0.000000348 22 6 -0.000000110 -0.000001027 -0.000000516 23 6 -0.000000376 -0.000001259 -0.000000786 24 6 -0.000000455 -0.000001149 -0.000000818 25 6 -0.000000408 -0.000000747 -0.000000537 26 6 -0.000000019 0.000000544 0.000000189 27 6 -0.000000238 0.000000362 0.000000017 28 6 -0.000000239 0.000000495 0.000000129 29 6 -0.000000118 0.000000912 0.000000302 30 6 0.000000067 0.000001108 0.000000510 31 6 0.000000141 0.000000890 0.000000536 32 1 0.000001001 -0.000001146 0.000000109 33 1 0.000000917 0.000000166 0.000000658 34 1 -0.000000172 -0.000000132 -0.000000154 35 1 -0.000000028 0.000000932 0.000000391 36 1 0.000000044 0.000000277 0.000000148 37 1 0.000000139 -0.000000439 -0.000000126 38 1 0.000000040 -0.000001167 -0.000000494 39 1 -0.000000617 -0.000001354 -0.000000947 40 1 -0.000000525 -0.000000620 -0.000000587 41 1 -0.000000344 0.000000062 -0.000000193 42 1 -0.000000156 0.000001046 0.000000356 43 1 0.000000191 0.000001396 0.000000725 44 1 0.000000654 0.000000478 0.000000564 45 1 0.000000534 0.000000051 0.000000373 46 1 -0.000000811 0.000000539 -0.000000243 47 1 -0.000000796 0.000001040 -0.000000011 48 1 -0.000000690 0.000000992 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000609 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 0.000000033 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= -3.64D-12 DEPred=-5.74D-12 R= 6.34D-01 Trust test= 6.34D-01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.02338412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-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 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-7.286425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979450 6.699204 2 9 0 -1.993400 10.817129 2.790042 3 9 0 2.391263 9.345372 -0.041541 4 8 0 1.083788 8.428270 4.480476 5 7 0 1.110912 11.214487 5.090747 6 7 0 2.125431 10.941172 5.939220 7 7 0 2.681414 12.650978 4.565657 8 7 0 -0.489312 7.380100 6.492297 9 7 0 3.766262 4.199819 11.972365 10 6 0 3.039725 11.827382 5.584464 11 6 0 1.459917 12.231522 4.281599 12 6 0 -0.109711 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344481 4.379647 15 6 0 -1.369694 7.119350 3.455900 16 6 0 -1.475287 7.895656 5.810215 17 6 0 -2.183641 7.277664 8.054278 18 6 0 -0.864019 7.030415 7.772158 19 6 0 2.981160 4.681874 11.262225 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110552 6.362967 10.063670 22 6 0 0.820049 5.787120 10.912869 23 6 0 2.016336 5.273735 10.389947 24 6 0 2.265910 5.345685 9.012305 25 6 0 1.325491 5.920940 8.171953 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188316 9.284864 1.974578 28 6 0 1.302961 9.709543 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997219 11.884356 6.085024 33 1 0 0.802056 12.631998 3.522970 34 1 0 0.898582 7.980669 5.330049 35 1 0 -2.210881 8.979386 4.143952 36 1 0 -2.733835 7.070020 8.960851 37 1 0 -1.020632 6.776391 10.485668 38 1 0 0.630881 5.739877 11.979841 39 1 0 3.190861 4.948642 8.607869 40 1 0 1.513986 5.969775 7.105390 41 1 0 1.960975 8.672122 2.421675 42 1 0 0.462189 10.806229 -0.986529 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941694 11.087877 4.836113 45 1 0 -0.251798 10.115163 6.146515 46 1 0 -0.489967 6.497023 3.635542 47 1 0 -2.265050 6.519390 3.637530 48 1 0 -1.371429 7.427332 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927362 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446974 3.884314 5.610104 2.852398 0.000000 6 N 5.938576 5.186278 6.195704 3.086686 1.350502 7 N 7.632991 5.326322 5.677807 4.515632 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141586 9.011318 10.179053 10 C 7.218839 5.844806 6.183268 4.074119 2.083198 11 C 6.596136 4.018787 5.280796 3.826977 1.345691 12 C 4.088688 3.015402 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715550 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233780 7.162049 2.932703 4.268572 17 C 1.714640 6.346352 9.526146 4.977152 5.927493 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582983 12.242195 7.976692 9.179325 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699280 8.734435 10.829087 6.071572 7.054020 22 C 6.073835 9.959760 11.624499 6.958513 7.964799 23 C 6.764681 10.225741 11.204229 6.763326 8.012107 24 C 6.297184 9.316382 9.898754 5.606890 7.152306 25 C 4.981851 7.997042 8.962371 4.469018 6.128745 26 C 5.267949 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931755 2.343705 3.610220 4.799928 4.715110 31 C 5.611385 1.354436 4.068841 3.688089 3.682698 32 H 8.006535 6.919783 6.823513 4.796580 3.125392 33 H 6.777090 3.412552 5.102277 4.320593 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257269 10.605985 6.040931 6.851014 37 H 4.423468 8.746228 11.360582 6.574163 7.303790 38 H 6.770124 10.822095 12.673286 7.979539 8.812571 39 H 7.122448 9.755143 9.735650 5.795079 7.480451 40 H 4.926393 7.377048 7.952541 3.622077 5.632785 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374135 2.555514 4.510065 5.769501 5.444250 44 H 4.150797 2.316419 6.159256 3.361929 2.072212 45 H 3.497252 3.846017 6.772768 2.721228 2.044539 46 H 4.208533 4.651720 5.471336 2.630653 5.189885 47 H 3.463556 4.388917 6.572898 3.945769 5.962625 48 H 4.611348 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445743 0.000000 9 N 9.194401 11.289744 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975613 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376461 10.049193 3.473856 13 C 3.298016 4.422621 2.970500 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051341 5.733582 15 C 5.743614 6.945643 3.172187 10.364935 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038448 8.044361 2.306736 7.760533 7.354146 18 C 5.252665 7.378514 1.378669 6.862472 6.560191 19 C 8.261081 10.413477 6.486665 1.163211 9.126812 20 C 5.643304 7.882919 2.462904 5.393125 6.869468 21 C 6.555202 8.806947 3.732657 4.832392 7.736108 22 C 7.280485 9.532279 4.877855 3.510303 8.354857 23 C 7.206991 9.422760 5.089865 2.592215 8.190866 24 C 6.385378 8.562280 4.252121 3.510843 7.373010 25 C 5.552272 7.754825 2.871220 4.833503 6.672313 26 C 4.023633 4.382612 4.427037 11.345406 4.659527 27 C 4.397718 4.502639 5.181925 11.509093 4.787837 28 C 5.483441 5.080328 6.531409 12.822026 5.635266 29 C 6.176052 5.530506 7.208082 13.915279 6.306234 30 C 5.916398 5.428749 6.690540 13.790254 6.208792 31 C 4.909155 4.873854 5.366007 12.571997 5.434678 32 H 2.101058 2.151168 6.370491 9.683297 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057131 1.907289 8.163258 4.409809 35 H 5.086766 6.131311 3.322083 10.947810 6.144511 36 H 6.908584 8.932511 3.350790 7.717417 8.207709 37 H 6.921943 9.124826 4.073546 5.635898 8.125319 38 H 8.110255 10.341089 5.835949 3.493201 9.152109 39 H 6.645844 8.713495 4.891964 3.494518 7.515376 40 H 5.142821 7.242349 2.525491 5.647383 6.241207 41 H 4.189124 4.576788 4.923737 10.699357 4.595933 42 H 7.123945 6.257382 8.281096 14.916249 7.131928 43 H 6.713327 6.094527 7.452685 14.704771 6.976023 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767046 9.223700 3.752562 46 H 5.647805 6.985266 2.990129 9.638218 6.683543 47 H 6.642760 7.932547 3.470412 10.546402 7.752804 48 H 6.086719 6.954830 4.179225 11.326930 6.993698 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214522 4.789559 4.817722 3.915582 4.672543 18 C 6.681032 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972033 8.928027 8.919939 9.263365 20 C 7.400220 5.369014 5.282798 4.933537 5.478284 21 C 8.386815 6.411881 6.528322 6.146299 6.769061 22 C 9.268953 7.492000 7.594911 7.344598 7.885188 23 C 9.275361 7.683396 7.629003 7.543364 7.934262 24 C 8.393090 6.839700 6.597908 6.599037 6.872928 25 C 7.414605 5.641207 5.342696 5.237065 5.562496 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090102 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601440 4.874308 5.925394 34 H 4.414079 2.665862 1.923668 2.470437 3.065841 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131670 5.747477 5.877015 4.951739 5.671666 37 H 8.625662 6.564913 6.820669 6.312887 7.046780 38 H 10.104043 8.352751 8.556461 8.275310 8.863567 39 H 8.645989 7.296872 6.939044 7.074733 7.214806 40 H 6.869221 5.155168 4.627071 4.613646 4.791233 41 H 4.047185 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138403 5.438438 6.176504 6.056736 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732895 4.178994 46 H 6.091299 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967941 12.730929 9.097447 31 C 4.534335 6.862808 6.616150 11.491724 7.770021 32 H 6.777431 7.956293 7.073811 8.928132 7.173430 33 H 5.731555 7.623387 7.225589 11.307035 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829008 2.741445 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408062 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035270 2.687833 4.592447 2.152612 41 H 4.888047 7.130818 6.269247 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521811 8.787462 8.671935 13.627275 9.876284 44 H 3.379922 5.139722 5.008931 9.885372 6.130794 45 H 2.556606 3.927210 3.540226 8.132843 4.485807 46 H 2.766990 4.796161 4.187602 8.573785 5.083953 47 H 2.690427 4.482106 4.395359 9.435845 5.582044 48 H 3.436362 5.706854 5.403198 10.241520 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036411 9.077368 9.031163 7.922455 6.712298 27 C 8.698158 9.605357 9.359125 8.136826 7.052819 28 C 10.081408 10.988578 10.717539 9.473056 8.413679 29 C 10.846755 11.853604 11.708625 10.518448 9.377637 30 C 10.332324 11.439329 11.457362 10.361738 9.131693 31 C 8.978970 10.109977 10.189821 9.146876 7.884996 32 H 7.949161 8.401118 8.133669 7.370253 6.859718 33 H 9.105733 10.072899 10.137746 9.239374 8.180791 34 H 5.103184 5.998809 5.846318 4.729877 3.535697 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932192 4.252799 5.275707 5.288991 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247637 9.040206 8.662878 7.388814 6.406133 42 H 11.923822 12.919566 12.745512 11.534628 10.415812 43 H 11.065121 12.224323 12.325103 11.275030 10.012268 44 H 7.095275 8.254013 8.567337 7.791153 6.554784 45 H 5.426144 6.526787 6.825729 6.107334 4.917494 46 H 6.440711 7.428297 7.307529 6.150611 4.920039 47 H 6.779499 7.936284 8.091790 7.127088 5.814733 48 H 7.831961 8.934996 8.935009 7.822207 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627690 5.616320 6.436182 7.197877 7.207476 33 H 3.174479 3.708102 4.121983 4.109856 3.623782 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340711 9.143880 10.514503 11.166427 10.527505 38 H 10.055688 10.629344 12.014932 12.850693 12.390308 39 H 8.144615 8.173956 9.455468 10.593037 10.578328 40 H 5.893416 6.117280 7.455137 8.467775 8.313757 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436460 5.219785 47 H 4.007328 4.726415 5.637025 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471665 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040864 4.990963 0.000000 35 H 2.835395 7.123701 4.775457 3.474625 0.000000 36 H 7.860972 8.761010 8.544512 5.215981 5.207847 37 H 9.150425 8.404511 9.278442 5.631525 6.818155 38 H 11.044721 9.156185 10.910971 7.022289 8.942661 39 H 9.441130 7.424223 9.518222 5.019147 8.084075 40 H 7.126800 6.495373 7.597750 2.752137 5.630498 41 H 3.369654 5.280612 4.270429 3.172605 4.523830 42 H 3.390749 7.979076 4.876938 6.933497 6.066671 43 H 2.136507 7.995573 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603039 3.785242 2.558525 3.022954 46 H 4.246895 7.426854 6.270560 2.645870 3.063030 47 H 4.426082 8.601692 6.839901 3.874084 2.512167 48 H 3.062230 7.887434 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712207 2.456503 0.000000 39 H 6.302925 4.960189 4.306942 0.000000 40 H 4.764164 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804076 10.085918 7.324337 5.425834 42 H 11.096134 12.249476 13.922038 11.567604 9.485607 43 H 9.734720 11.177346 13.144215 11.543631 9.235733 44 H 6.030623 7.107223 9.061288 8.306284 6.113506 45 H 4.832586 5.528721 7.345062 6.678555 4.606699 46 H 5.807081 6.876328 8.453218 6.377305 4.041493 47 H 5.372216 6.965029 8.864999 7.545759 5.158415 48 H 6.703001 8.111940 9.924034 8.087210 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904992 4.824704 48 H 3.557333 5.128210 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669095653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2043 60. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000006 0.000000717 0.000000373 2 9 0.000000314 0.000001113 0.000000663 3 9 -0.000000449 0.000000330 -0.000000110 4 8 -0.000000134 -0.000000036 -0.000000128 5 7 0.000000784 -0.000000275 0.000000397 6 7 0.000000604 -0.000000473 0.000000160 7 7 0.000001191 -0.000000493 0.000000361 8 7 -0.000000125 0.000000037 -0.000000074 9 7 -0.000000415 -0.000002061 -0.000001152 10 6 0.000000948 -0.000000829 0.000000214 11 6 0.000000757 -0.000000163 0.000000549 12 6 0.000000593 0.000000259 0.000000343 13 6 0.000000008 0.000000313 0.000000224 14 6 -0.000000181 0.000000625 0.000000148 15 6 -0.000000673 0.000000842 -0.000000013 16 6 -0.000000184 0.000000420 0.000000201 17 6 -0.000000038 0.000000286 0.000000084 18 6 -0.000000130 -0.000000008 -0.000000186 19 6 -0.000000366 -0.000001703 -0.000000973 20 6 -0.000000182 -0.000000473 -0.000000382 21 6 -0.000000047 -0.000000656 -0.000000287 22 6 -0.000000128 -0.000001048 -0.000000497 23 6 -0.000000270 -0.000001321 -0.000000750 24 6 -0.000000450 -0.000001130 -0.000000771 25 6 -0.000000414 -0.000000707 -0.000000574 26 6 -0.000000019 0.000000513 0.000000242 27 6 -0.000000192 0.000000316 0.000000023 28 6 -0.000000296 0.000000577 0.000000009 29 6 -0.000000108 0.000000887 0.000000362 30 6 0.000000092 0.000001081 0.000000560 31 6 0.000000085 0.000000944 0.000000393 32 1 0.000001047 -0.000001144 0.000000110 33 1 0.000000914 0.000000220 0.000000604 34 1 -0.000000171 -0.000000141 -0.000000169 35 1 -0.000000033 0.000000949 0.000000395 36 1 -0.000000001 0.000000288 0.000000124 37 1 0.000000128 -0.000000481 -0.000000119 38 1 0.000000015 -0.000001185 -0.000000502 39 1 -0.000000612 -0.000001319 -0.000000953 40 1 -0.000000503 -0.000000603 -0.000000553 41 1 -0.000000330 0.000000034 -0.000000154 42 1 -0.000000157 0.000001039 0.000000378 43 1 0.000000209 0.000001385 0.000000732 44 1 0.000000644 0.000000456 0.000000622 45 1 0.000000538 0.000000053 0.000000306 46 1 -0.000000783 0.000000537 -0.000000228 47 1 -0.000000787 0.000001037 -0.000000016 48 1 -0.000000688 0.000000990 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000031 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= -2.05D-11 DEPred=-7.29D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.91883306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 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0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-7.115622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790042 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125431 10.941166 5.939228 7 7 0 2.681435 12.650957 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039734 11.827366 5.584468 11 6 0 1.459935 12.231508 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379649 15 6 0 -1.369704 7.119356 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262226 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110567 6.362938 10.063666 22 6 0 0.820036 5.787094 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345724 9.012310 25 6 0 1.325506 5.920975 8.171957 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974577 28 6 0 1.302955 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884336 6.085031 33 1 0 0.802081 12.631984 3.522958 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070011 8.960848 37 1 0 -1.020661 6.776334 10.485662 38 1 0 0.630856 5.739828 11.979834 39 1 0 3.190891 4.948708 8.607877 40 1 0 1.514012 5.969832 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265060 6.519397 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610106 2.852395 0.000000 6 N 5.938579 5.186282 6.195715 3.086688 1.350502 7 N 7.633000 5.326329 5.677801 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011315 10.179039 10 C 7.218845 5.844812 6.183274 4.074114 2.083198 11 C 6.596148 4.018793 5.280787 3.826967 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179312 20 C 3.982868 7.642691 9.472002 4.748935 6.060293 21 C 4.699279 8.734446 10.829093 6.071581 7.054037 22 C 6.073834 9.959768 11.624503 6.958520 7.964811 23 C 6.764682 10.225740 11.204225 6.763324 8.012096 24 C 6.297186 9.316374 9.898741 5.606877 7.152273 25 C 4.981852 7.997033 8.962358 4.469004 6.128713 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949713 5.155983 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068842 3.688089 3.682701 32 H 8.006538 6.919789 6.823522 4.796577 3.125392 33 H 6.777106 3.412559 5.102258 4.320581 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746248 11.360596 6.574180 7.303827 38 H 6.770122 10.822109 12.673295 7.979551 8.812594 39 H 7.122450 9.755127 9.735629 5.795057 7.480402 40 H 4.926396 7.377031 7.952518 3.622048 5.632731 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150811 2.316421 6.159255 3.361929 2.072212 45 H 3.497261 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463548 4.388917 6.572896 3.945770 5.962625 48 H 4.611344 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194381 11.289717 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975586 0.000000 11 C 2.203547 1.322380 5.676522 11.356713 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172189 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038449 8.044367 2.306736 7.760535 7.354148 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261063 10.413453 6.486665 1.163211 9.126786 20 C 5.643295 7.882909 2.462904 5.393126 6.869457 21 C 6.555216 8.806964 3.732660 4.832392 7.736123 22 C 7.280493 9.532288 4.877857 3.510303 8.354864 23 C 7.206975 9.422740 5.089866 2.592215 8.190845 24 C 6.385338 8.562233 4.252119 3.510844 7.372961 25 C 5.552232 7.754781 2.871217 4.833503 6.672266 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509089 4.787841 28 C 5.483451 5.080324 6.531408 12.822022 5.635272 29 C 6.176061 5.530507 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208800 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683264 1.081943 33 H 3.232411 2.149312 6.169839 12.299595 3.147114 34 H 3.262025 5.057119 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932519 3.350790 7.717420 8.207712 37 H 6.921978 9.124868 4.073552 5.635897 8.125358 38 H 8.110277 10.341115 5.835952 3.493201 9.152132 39 H 6.645784 8.713424 4.891961 3.494518 7.515303 40 H 5.142757 7.242279 2.525486 5.647382 6.241135 41 H 4.189132 4.576778 4.923734 10.699352 4.595934 42 H 7.123954 6.257383 8.281095 14.916245 7.131936 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262762 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985258 2.990133 9.638226 6.683540 47 H 6.642760 7.932544 3.470415 10.546410 7.752802 48 H 6.086723 6.954827 4.179227 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789567 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394236 8.972028 8.928024 8.919940 9.263371 20 C 7.400215 5.369014 5.282797 4.933538 5.478286 21 C 8.386833 6.411898 6.528332 6.146302 6.769059 22 C 9.268965 7.492013 7.594918 7.344600 7.885188 23 C 9.275347 7.683392 7.629001 7.543365 7.934266 24 C 8.393052 6.839680 6.597897 6.599035 6.872937 25 C 7.414569 5.641187 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747486 5.877017 4.951739 5.671662 37 H 8.625703 6.564946 6.820688 6.312893 7.046775 38 H 10.104068 8.352773 8.556473 8.275314 8.863564 39 H 8.645931 7.296840 6.939025 7.074729 7.214818 40 H 6.869162 5.155131 4.627046 4.613642 4.791248 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081059 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091291 4.227324 2.788576 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486912 3.718375 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745298 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956292 7.073803 8.928101 7.173416 33 H 5.731557 7.623399 7.225591 11.307020 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675958 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139733 5.008937 9.885368 6.130797 45 H 2.556608 3.927218 3.540229 8.132840 4.485808 46 H 2.766990 4.796158 4.187603 8.573792 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582045 48 H 3.436361 5.706851 5.403199 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922444 6.712287 27 C 8.698166 9.605363 9.359121 8.136813 7.052806 28 C 10.081416 10.988584 10.717536 9.473044 8.413667 29 C 10.846763 11.853610 11.708622 10.518436 9.377625 30 C 10.332334 11.439336 11.457360 10.361727 9.131682 31 C 8.978980 10.109985 10.189819 9.146866 7.884985 32 H 7.949173 8.401123 8.133643 7.370197 6.859667 33 H 9.105753 10.072912 10.137735 9.239340 8.180759 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040210 8.662874 7.388800 6.406118 42 H 11.923829 12.919572 12.745509 11.534616 10.415801 43 H 11.065131 12.224330 12.325102 11.275020 10.012258 44 H 7.095294 8.254027 8.567335 7.791137 6.554768 45 H 5.426163 6.526801 6.825727 6.107315 4.917474 46 H 6.440710 7.428297 7.307536 6.150623 4.920051 47 H 6.779492 7.936280 8.091795 7.127102 5.814747 48 H 7.831961 8.934997 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616326 6.436191 7.197887 7.207485 33 H 3.174469 3.708085 4.121966 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340729 9.143896 10.514518 11.166443 10.527523 38 H 10.055700 10.629355 12.014943 12.850704 12.390320 39 H 8.144596 8.173935 9.455448 10.593018 10.578310 40 H 5.893394 6.117256 7.455115 8.467754 8.313738 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761011 8.544526 5.215982 5.207847 37 H 9.150443 8.404548 9.278484 5.631541 6.818162 38 H 11.044734 9.156207 10.910998 7.022300 8.942664 39 H 9.441112 7.424140 9.518169 5.019128 8.084070 40 H 7.126780 6.495295 7.597696 2.752107 5.630493 41 H 3.369654 5.280616 4.270410 3.172604 4.523829 42 H 3.390749 7.979087 4.876926 6.933497 6.066673 43 H 2.136507 7.995582 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109436 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426851 6.270549 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804090 10.085928 7.324315 5.425807 42 H 11.096136 12.249492 13.922049 11.567584 9.485587 43 H 9.734724 11.177365 13.144228 11.543614 9.235715 44 H 6.030635 7.107257 9.061311 8.306256 6.113475 45 H 4.832596 5.528757 7.345085 6.678525 4.606662 46 H 5.807077 6.876323 8.453216 6.377321 4.041513 47 H 5.372208 6.965014 8.864990 7.545780 5.158440 48 H 6.702997 8.111937 9.924033 8.087221 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671698224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2941 2805. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 1530. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000027 0.000000743 0.000000263 2 9 0.000000326 0.000001095 0.000000679 3 9 -0.000000452 0.000000345 -0.000000126 4 8 -0.000000176 -0.000000055 -0.000000085 5 7 0.000000712 -0.000000014 0.000000334 6 7 0.000000829 -0.000000670 0.000000150 7 7 0.000000938 -0.000000458 0.000000361 8 7 -0.000000272 0.000000065 -0.000000040 9 7 -0.000000401 -0.000002064 -0.000001138 10 6 0.000000933 -0.000000838 0.000000303 11 6 0.000000961 -0.000000156 0.000000426 12 6 0.000000446 0.000000133 0.000000407 13 6 0.000000076 0.000000354 0.000000113 14 6 -0.000000192 0.000000674 0.000000190 15 6 -0.000000619 0.000000791 -0.000000037 16 6 -0.000000077 0.000000480 0.000000072 17 6 0.000000019 0.000000262 0.000000129 18 6 -0.000000110 -0.000000077 -0.000000084 19 6 -0.000000379 -0.000001721 -0.000000986 20 6 -0.000000209 -0.000000480 -0.000000282 21 6 -0.000000018 -0.000000637 -0.000000339 22 6 -0.000000066 -0.000001051 -0.000000527 23 6 -0.000000344 -0.000001275 -0.000000760 24 6 -0.000000464 -0.000001146 -0.000000777 25 6 -0.000000396 -0.000000755 -0.000000529 26 6 -0.000000024 0.000000540 0.000000196 27 6 -0.000000244 0.000000363 0.000000023 28 6 -0.000000232 0.000000487 0.000000137 29 6 -0.000000127 0.000000919 0.000000300 30 6 0.000000066 0.000001110 0.000000507 31 6 0.000000152 0.000000880 0.000000541 32 1 0.000001035 -0.000001125 0.000000109 33 1 0.000000940 0.000000171 0.000000657 34 1 -0.000000170 -0.000000133 -0.000000159 35 1 -0.000000040 0.000000935 0.000000388 36 1 0.000000037 0.000000274 0.000000156 37 1 0.000000127 -0.000000442 -0.000000126 38 1 0.000000031 -0.000001171 -0.000000507 39 1 -0.000000625 -0.000001339 -0.000000946 40 1 -0.000000526 -0.000000610 -0.000000584 41 1 -0.000000344 0.000000063 -0.000000198 42 1 -0.000000155 0.000001045 0.000000354 43 1 0.000000191 0.000001396 0.000000726 44 1 0.000000651 0.000000466 0.000000560 45 1 0.000000529 0.000000050 0.000000358 46 1 -0.000000816 0.000000542 -0.000000243 47 1 -0.000000801 0.000001040 -0.000000008 48 1 -0.000000691 0.000000994 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000023 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= 3.73D-11 DEPred=-7.12D-12 R=-5.24D+00 Trust test=-5.24D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-9.01852064D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -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 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.877666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699205 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391259 9.345368 -0.041543 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110915 11.214486 5.090747 6 7 0 2.125431 10.941171 5.939222 7 7 0 2.681421 12.650972 4.565655 8 7 0 -0.489313 7.380102 6.492298 9 7 0 3.766264 4.199823 11.972366 10 6 0 3.039728 11.827377 5.584464 11 6 0 1.459923 12.231518 4.281596 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344483 4.379648 15 6 0 -1.369697 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681878 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110558 6.362955 10.063669 22 6 0 0.820043 5.787109 10.912868 23 6 0 2.016337 5.273737 10.389948 24 6 0 2.265916 5.345699 9.012307 25 6 0 1.325497 5.920953 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974577 28 6 0 1.302958 9.709541 0.659564 29 6 0 0.339078 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997222 11.884350 6.085025 33 1 0 0.802064 12.631994 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979389 4.143954 36 1 0 -2.733837 7.070017 8.960850 37 1 0 -1.020644 6.776369 10.485666 38 1 0 0.630870 5.739857 11.979838 39 1 0 3.190872 4.948667 8.607873 40 1 0 1.513996 5.969797 7.105394 41 1 0 1.960972 8.672120 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941692 11.087880 4.836112 45 1 0 -0.251798 10.115164 6.146514 46 1 0 -0.489970 6.497024 3.635542 47 1 0 -2.265053 6.519392 3.637532 48 1 0 -1.371433 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446977 3.884315 5.610105 2.852397 0.000000 6 N 5.938577 5.186279 6.195708 3.086687 1.350502 7 N 7.632994 5.326324 5.677806 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141586 9.011318 10.179050 10 C 7.218841 5.844807 6.183271 4.074117 2.083198 11 C 6.596140 4.018789 5.280794 3.826974 1.345691 12 C 4.088692 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179322 20 C 3.982868 7.642690 9.472004 4.748936 6.060297 21 C 4.699279 8.734439 10.829090 6.071576 7.054028 22 C 6.073834 9.959763 11.624502 6.958517 7.964805 23 C 6.764682 10.225741 11.204229 6.763326 8.012105 24 C 6.297185 9.316379 9.898751 5.606885 7.152295 25 C 4.981851 7.997038 8.962367 4.469013 6.128734 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155982 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006536 6.919785 6.823517 4.796579 3.125392 33 H 6.777095 3.412554 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040932 6.851018 37 H 4.423467 8.746236 11.360588 6.574170 7.303806 38 H 6.770123 10.822100 12.673291 7.979545 8.812582 39 H 7.122449 9.755137 9.735644 5.795071 7.480434 40 H 4.926394 7.377041 7.952533 3.622066 5.632765 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150802 2.316419 6.159256 3.361929 2.072212 45 H 3.497255 3.846016 6.772768 2.721228 2.044539 46 H 4.208532 4.651719 5.471334 2.630653 5.189884 47 H 3.463553 4.388917 6.572897 3.945770 5.962625 48 H 4.611347 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194396 11.289737 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975606 0.000000 11 C 2.203547 1.322380 5.676526 11.356727 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970500 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364937 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991223 17 C 6.038449 8.044364 2.306736 7.760534 7.354147 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261077 10.413471 6.486665 1.163211 9.126805 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555209 8.806955 3.732658 4.832392 7.736116 22 C 7.280490 9.532285 4.877856 3.510303 8.354862 23 C 7.206987 9.422755 5.089865 2.592215 8.190861 24 C 6.385365 8.562264 4.252121 3.510843 7.372994 25 C 5.552259 7.754810 2.871219 4.833503 6.672297 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397722 4.502638 5.181925 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635268 29 C 6.176055 5.530507 7.208082 13.915279 6.306237 30 C 5.916400 5.428750 6.690540 13.790254 6.208795 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151169 6.370488 9.683289 1.081943 33 H 3.232411 2.149312 6.169842 12.299607 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932515 3.350790 7.717418 8.207711 37 H 6.921959 9.124844 4.073548 5.635898 8.125336 38 H 8.110266 10.341102 5.835950 3.493201 9.152121 39 H 6.645823 8.713470 4.891963 3.494518 7.515351 40 H 5.142797 7.242324 2.525489 5.647382 6.241181 41 H 4.189127 4.576786 4.923737 10.699356 4.595934 42 H 7.123948 6.257383 8.281096 14.916249 7.131931 43 H 6.713329 6.094529 7.452685 14.704771 6.976026 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647805 6.985263 2.990131 9.638220 6.683542 47 H 6.642760 7.932546 3.470413 10.546404 7.752803 48 H 6.086720 6.954829 4.179226 11.326932 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214525 4.789562 4.817723 3.915582 4.672541 18 C 6.681032 4.387795 4.270129 3.670766 4.346688 19 C 10.394250 8.972032 8.928027 8.919939 9.263367 20 C 7.400219 5.369015 5.282798 4.933538 5.478284 21 C 8.386823 6.411888 6.528327 6.146300 6.769060 22 C 9.268959 7.492006 7.594915 7.344599 7.885188 23 C 9.275358 7.683396 7.629003 7.543365 7.934263 24 C 8.393077 6.839693 6.597904 6.599037 6.872931 25 C 7.414593 5.641200 5.342692 5.237064 5.562499 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372146 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414076 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131674 5.747481 5.877016 4.951739 5.671665 37 H 8.625679 6.564927 6.820677 6.312889 7.046777 38 H 10.104054 8.352761 8.556466 8.275312 8.863565 39 H 8.645968 7.296861 6.939038 7.074732 7.214810 40 H 6.869200 5.155154 4.627062 4.613645 4.791238 41 H 4.047181 3.828714 2.726224 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875443 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956294 7.073809 8.928124 7.173427 33 H 5.731556 7.623392 7.225590 11.307032 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139726 5.008933 9.885372 6.130795 45 H 2.556607 3.927213 3.540227 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395358 9.435846 5.582044 48 H 3.436362 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031163 7.922452 6.712295 27 C 8.698162 9.605360 9.359125 8.136822 7.052815 28 C 10.081412 10.988581 10.717539 9.473053 8.413675 29 C 10.846759 11.853607 11.708625 10.518444 9.377633 30 C 10.332328 11.439332 11.457362 10.361735 9.131689 31 C 8.978974 10.109980 10.189821 9.146873 7.884992 32 H 7.949168 8.401124 8.133663 7.370234 6.859701 33 H 9.105742 10.072906 10.137743 9.239363 8.180780 34 H 5.103188 5.998812 5.846319 4.729873 3.535693 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247640 9.040209 8.662878 7.388810 6.406128 42 H 11.923825 12.919570 12.745512 11.534624 10.415808 43 H 11.065125 12.224326 12.325103 11.275027 10.012265 44 H 7.095283 8.254019 8.567337 7.791148 6.554778 45 H 5.426152 6.526793 6.825729 6.107327 4.917487 46 H 6.440710 7.428296 7.307531 6.150615 4.920043 47 H 6.779496 7.936282 8.091791 7.127093 5.814738 48 H 7.831961 8.934996 8.935011 7.822210 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197881 7.207479 33 H 3.174476 3.708097 4.121978 4.109853 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220696 37 H 8.340719 9.143887 10.514509 11.166434 10.527513 38 H 10.055694 10.629349 12.014937 12.850698 12.390313 39 H 8.144608 8.173949 9.455462 10.593031 10.578322 40 H 5.893408 6.117272 7.455129 8.467767 8.313750 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731945 5.436458 5.219784 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040861 4.990960 0.000000 35 H 2.835395 7.123701 4.775457 3.474625 0.000000 36 H 7.860973 8.761012 8.544517 5.215982 5.207847 37 H 9.150432 8.404528 9.278459 5.631532 6.818158 38 H 11.044727 9.156197 10.910983 7.022294 8.942662 39 H 9.441124 7.424194 9.518204 5.019141 8.084073 40 H 7.126793 6.495345 7.597731 2.752126 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523829 42 H 3.390749 7.979080 4.876935 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270557 2.645871 3.063030 47 H 4.426082 8.601691 6.839900 3.874084 2.512167 48 H 3.062229 7.887435 5.749508 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312212 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804083 10.085923 7.324330 5.425824 42 H 11.096135 12.249483 13.922043 11.567597 9.485600 43 H 9.734721 11.177353 13.144220 11.543626 9.235727 44 H 6.030627 7.107237 9.061298 8.306274 6.113494 45 H 4.832590 5.528736 7.345072 6.678545 4.606685 46 H 5.807079 6.876325 8.453217 6.377311 4.041500 47 H 5.372213 6.965022 8.864995 7.545767 5.158424 48 H 6.702999 8.111939 9.924033 8.087214 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390570 6.054327 4.766694 4.410515 47 H 4.896104 6.869988 5.981361 4.904993 4.824704 48 H 3.557333 5.128209 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669515721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000006 0.000004 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2972 2795. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000002 0.000000716 0.000000343 2 9 0.000000310 0.000001114 0.000000664 3 9 -0.000000454 0.000000335 -0.000000113 4 8 -0.000000136 -0.000000037 -0.000000136 5 7 0.000000740 -0.000000241 0.000000365 6 7 0.000000673 -0.000000503 0.000000176 7 7 0.000001129 -0.000000506 0.000000367 8 7 -0.000000165 0.000000061 -0.000000112 9 7 -0.000000392 -0.000002071 -0.000001132 10 6 0.000000955 -0.000000816 0.000000223 11 6 0.000000844 -0.000000132 0.000000538 12 6 0.000000533 0.000000218 0.000000358 13 6 0.000000010 0.000000322 0.000000194 14 6 -0.000000187 0.000000652 0.000000168 15 6 -0.000000656 0.000000826 -0.000000012 16 6 -0.000000149 0.000000421 0.000000156 17 6 -0.000000062 0.000000281 0.000000106 18 6 -0.000000138 -0.000000015 -0.000000155 19 6 -0.000000502 -0.000001629 -0.000001093 20 6 -0.000000188 -0.000000477 -0.000000353 21 6 -0.000000040 -0.000000665 -0.000000245 22 6 -0.000000024 -0.000001094 -0.000000542 23 6 -0.000000238 -0.000001338 -0.000000709 24 6 -0.000000462 -0.000001141 -0.000000665 25 6 -0.000000362 -0.000000737 -0.000000568 26 6 -0.000000015 0.000000517 0.000000243 27 6 -0.000000208 0.000000328 0.000000025 28 6 -0.000000274 0.000000550 0.000000043 29 6 -0.000000113 0.000000898 0.000000346 30 6 0.000000087 0.000001089 0.000000541 31 6 0.000000102 0.000000926 0.000000433 32 1 0.000001032 -0.000001139 0.000000100 33 1 0.000000915 0.000000204 0.000000609 34 1 -0.000000161 -0.000000147 -0.000000159 35 1 -0.000000037 0.000000941 0.000000397 36 1 0.000000012 0.000000286 0.000000131 37 1 0.000000118 -0.000000469 -0.000000124 38 1 0.000000006 -0.000001178 -0.000000521 39 1 -0.000000629 -0.000001308 -0.000000960 40 1 -0.000000512 -0.000000594 -0.000000577 41 1 -0.000000328 0.000000037 -0.000000165 42 1 -0.000000156 0.000001039 0.000000374 43 1 0.000000206 0.000001387 0.000000732 44 1 0.000000644 0.000000465 0.000000604 45 1 0.000000540 0.000000051 0.000000322 46 1 -0.000000793 0.000000538 -0.000000233 47 1 -0.000000790 0.000001040 -0.000000013 48 1 -0.000000689 0.000000995 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000608 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 0.000000028 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= 2.41D-11 DEPred=-2.88D-12 R=-8.38D+00 Trust test=-8.38D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.59289288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-5.975957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699205 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391252 9.345359 -0.041546 4 8 0 1.083784 8.428268 4.480475 5 7 0 1.110921 11.214482 5.090747 6 7 0 2.125433 10.941166 5.939228 7 7 0 2.681439 12.650953 4.565650 8 7 0 -0.489315 7.380107 6.492299 9 7 0 3.766271 4.199839 11.972367 10 6 0 3.039737 11.827364 5.584467 11 6 0 1.459939 12.231506 4.281591 12 6 0 -0.109707 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352520 8.344487 4.379650 15 6 0 -1.369706 7.119357 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681890 11.262227 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110573 6.362928 10.063666 22 6 0 0.820031 5.787085 10.912864 23 6 0 2.016340 5.273745 10.389948 24 6 0 2.265932 5.345736 9.012312 25 6 0 1.325511 5.920985 8.171960 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302953 9.709536 0.659562 29 6 0 0.339075 10.493223 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997230 11.884333 6.085030 33 1 0 0.802086 12.631981 3.522955 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733842 7.070008 8.960848 37 1 0 -1.020670 6.776316 10.485661 38 1 0 0.630847 5.739811 11.979832 39 1 0 3.190900 4.948728 8.607880 40 1 0 1.514021 5.969850 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462183 10.806224 -0.986531 43 1 0 -1.566010 11.471826 0.357068 44 1 0 -0.941686 11.087885 4.836112 45 1 0 -0.251796 10.115167 6.146514 46 1 0 -0.489980 6.497028 3.635540 47 1 0 -2.265063 6.519399 3.637534 48 1 0 -1.371444 7.427340 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446986 3.884318 5.610106 2.852394 0.000000 6 N 5.938582 5.186283 6.195717 3.086689 1.350502 7 N 7.633004 5.326329 5.677800 4.515620 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179037 10 C 7.218847 5.844812 6.183275 4.074114 2.083198 11 C 6.596152 4.018793 5.280786 3.826965 1.345691 12 C 4.088701 3.015403 5.833692 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268573 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358948 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242190 7.976690 9.179311 20 C 3.982868 7.642692 9.472002 4.748935 6.060294 21 C 4.699278 8.734449 10.829096 6.071585 7.054045 22 C 6.073834 9.959771 11.624506 6.958523 7.964817 23 C 6.764682 10.225740 11.204225 6.763324 8.012095 24 C 6.297186 9.316371 9.898739 5.606874 7.152266 25 C 4.981853 7.997030 8.962355 4.469000 6.128705 26 C 5.267953 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611390 1.354436 4.068842 3.688089 3.682702 32 H 8.006541 6.919789 6.823524 4.796577 3.125392 33 H 6.777109 3.412558 5.102254 4.320578 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746254 11.360602 6.574187 7.303841 38 H 6.770122 10.822113 12.673300 7.979556 8.812604 39 H 7.122450 9.755123 9.735624 5.795051 7.480389 40 H 4.926397 7.377025 7.952512 3.622039 5.632716 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444254 44 H 4.150814 2.316420 6.159255 3.361929 2.072212 45 H 3.497264 3.846016 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471330 2.630653 5.189883 47 H 3.463544 4.388917 6.572895 3.945770 5.962625 48 H 4.611342 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445733 0.000000 9 N 9.194379 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356711 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298019 4.422616 2.970499 10.011733 4.295823 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743616 6.945637 3.172190 10.364942 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991222 17 C 6.038451 8.044370 2.306736 7.760535 7.354151 18 C 5.252661 7.378512 1.378669 6.862472 6.560187 19 C 8.261061 10.413450 6.486665 1.163211 9.126784 20 C 5.643295 7.882910 2.462904 5.393125 6.869457 21 C 6.555224 8.806972 3.732661 4.832392 7.736132 22 C 7.280500 9.532295 4.877858 3.510302 8.354872 23 C 7.206974 9.422739 5.089866 2.592215 8.190843 24 C 6.385329 8.562222 4.252119 3.510843 7.372951 25 C 5.552223 7.754771 2.871217 4.833503 6.672256 26 C 4.023640 4.382609 4.427036 11.345403 4.659531 27 C 4.397729 4.502632 5.181923 11.509089 4.787842 28 C 5.483453 5.080324 6.531408 12.822022 5.635273 29 C 6.176063 5.530506 7.208081 13.915275 6.306242 30 C 5.916406 5.428752 6.690540 13.790251 6.208801 31 C 4.909162 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370479 9.683261 1.081943 33 H 3.232411 2.149312 6.169838 12.299593 3.147114 34 H 3.262024 5.057118 1.907288 8.163256 4.409800 35 H 5.086765 6.131312 3.322083 10.947809 6.144511 36 H 6.908589 8.932524 3.350790 7.717421 8.207716 37 H 6.921993 9.124884 4.073553 5.635897 8.125373 38 H 8.110288 10.341127 5.835953 3.493201 9.152144 39 H 6.645768 8.713407 4.891960 3.494518 7.515285 40 H 5.142739 7.242261 2.525484 5.647382 6.241115 41 H 4.189134 4.576777 4.923734 10.699352 4.595935 42 H 7.123956 6.257383 8.281095 14.916245 7.131937 43 H 6.713335 6.094533 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223694 3.752560 46 H 5.647807 6.985256 2.990134 9.638228 6.683539 47 H 6.642760 7.932543 3.470416 10.546411 7.752802 48 H 6.086723 6.954826 4.179228 11.326937 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214533 4.789570 4.817726 3.915581 4.672538 18 C 6.681033 4.387798 4.270130 3.670766 4.346688 19 C 10.394235 8.972027 8.928024 8.919940 9.263372 20 C 7.400215 5.369015 5.282798 4.933538 5.478286 21 C 8.386841 6.411904 6.528336 6.146303 6.769058 22 C 9.268971 7.492017 7.594921 7.344601 7.885188 23 C 9.275346 7.683392 7.629001 7.543365 7.934267 24 C 8.393043 6.839675 6.597894 6.599035 6.872939 25 C 7.414561 5.641181 5.342680 5.237062 5.562508 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752177 3.588007 2.534612 3.622775 3.664310 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093427 30 C 4.372145 4.400193 3.851721 4.424444 4.634137 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601432 4.874306 5.925386 34 H 4.414067 2.665861 1.923667 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131685 5.747489 5.877018 4.951739 5.671660 37 H 8.625717 6.564957 6.820694 6.312895 7.046773 38 H 10.104079 8.352780 8.556478 8.275315 8.863563 39 H 8.645916 7.296831 6.939020 7.074728 7.214821 40 H 6.869146 5.155119 4.627039 4.613640 4.791252 41 H 4.047172 3.828714 2.726224 3.862669 3.817599 42 H 5.547977 6.138404 5.438438 6.176504 6.056733 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091289 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777427 7.956295 7.073804 8.928098 7.173416 33 H 5.731558 7.623402 7.225592 11.307019 8.092834 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379928 5.139736 5.008938 9.885368 6.130798 45 H 2.556608 3.927222 3.540231 8.132839 4.485809 46 H 2.766990 4.796157 4.187603 8.573794 5.083957 47 H 2.690425 4.482098 4.395357 9.435852 5.582046 48 H 3.436361 5.706850 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036423 9.077378 9.031161 7.922441 6.712283 27 C 8.698169 9.605366 9.359122 8.136811 7.052803 28 C 10.081419 10.988587 10.717536 9.473041 8.413664 29 C 10.846767 11.853613 11.708623 10.518434 9.377623 30 C 10.332337 11.439338 11.457360 10.361725 9.131679 31 C 8.978983 10.109987 10.189820 9.146863 7.884982 32 H 7.949182 8.401131 8.133641 7.370185 6.859656 33 H 9.105760 10.072918 10.137734 9.239332 8.180751 34 H 5.103196 5.998818 5.846317 4.729863 3.535680 35 H 6.804421 8.074366 8.403194 7.546274 6.171285 36 H 2.932185 4.252796 5.275710 5.288999 4.291962 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247646 9.040214 8.662875 7.388797 6.406115 42 H 11.923833 12.919575 12.745510 11.534614 10.415798 43 H 11.065134 12.224333 12.325102 11.275018 10.012256 44 H 7.095300 8.254032 8.567335 7.791132 6.554763 45 H 5.426170 6.526806 6.825727 6.107310 4.917468 46 H 6.440709 7.428297 7.307537 6.150626 4.920054 47 H 6.779489 7.936279 8.091796 7.127106 5.814751 48 H 7.831960 8.934997 8.935015 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616328 6.436193 7.197889 7.207486 33 H 3.174467 3.708082 4.121963 4.109842 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340735 9.143902 10.514524 11.166449 10.527529 38 H 10.055705 10.629359 12.014947 12.850709 12.390324 39 H 8.144591 8.173930 9.455443 10.593013 10.578306 40 H 5.893387 6.117249 7.455108 8.467748 8.313732 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040855 4.990951 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860976 8.761015 8.544530 5.215983 5.207847 37 H 9.150449 8.404565 9.278498 5.631547 6.818164 38 H 11.044738 9.156220 10.911008 7.022304 8.942666 39 H 9.441107 7.424120 9.518155 5.019123 8.084069 40 H 7.126774 6.495275 7.597681 2.752099 5.630491 41 H 3.369654 5.280617 4.270407 3.172604 4.523829 42 H 3.390749 7.979088 4.876924 6.933497 6.066673 43 H 2.136507 7.995583 4.120277 6.556898 4.579150 44 H 2.813147 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022951 46 H 4.246891 7.426851 6.270547 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512168 48 H 3.062227 7.887437 5.749500 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312199 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302935 4.960188 4.306941 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804096 10.085932 7.324309 5.425800 42 H 11.096136 12.249498 13.922053 11.567580 9.485581 43 H 9.734725 11.177370 13.144232 11.543610 9.235710 44 H 6.030638 7.107268 9.061318 8.306248 6.113465 45 H 4.832599 5.528769 7.345093 6.678516 4.606651 46 H 5.807076 6.876321 8.453215 6.377326 4.041519 47 H 5.372206 6.965009 8.864987 7.545786 5.158447 48 H 6.702995 8.111936 9.924032 8.087224 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390566 6.054324 4.766695 4.410516 47 H 4.896102 6.869987 5.981360 4.904995 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671731846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000012 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1638 133. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3054 2486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000021 0.000000735 0.000000284 2 9 0.000000313 0.000001099 0.000000686 3 9 -0.000000456 0.000000347 -0.000000122 4 8 -0.000000158 -0.000000058 -0.000000088 5 7 0.000000658 -0.000000095 0.000000356 6 7 0.000000830 -0.000000656 0.000000147 7 7 0.000001002 -0.000000509 0.000000448 8 7 -0.000000265 0.000000085 -0.000000104 9 7 -0.000000434 -0.000002042 -0.000001169 10 6 0.000000941 -0.000000759 0.000000226 11 6 0.000000990 -0.000000126 0.000000436 12 6 0.000000443 0.000000139 0.000000410 13 6 0.000000049 0.000000343 0.000000117 14 6 -0.000000190 0.000000688 0.000000204 15 6 -0.000000620 0.000000793 -0.000000034 16 6 -0.000000040 0.000000456 0.000000098 17 6 -0.000000027 0.000000268 0.000000129 18 6 -0.000000140 -0.000000065 -0.000000083 19 6 -0.000000267 -0.000001791 -0.000000883 20 6 -0.000000188 -0.000000493 -0.000000259 21 6 -0.000000051 -0.000000622 -0.000000340 22 6 -0.000000128 -0.000001024 -0.000000514 23 6 -0.000000351 -0.000001273 -0.000000764 24 6 -0.000000457 -0.000001140 -0.000000845 25 6 -0.000000402 -0.000000745 -0.000000566 26 6 -0.000000044 0.000000548 0.000000212 27 6 -0.000000230 0.000000360 0.000000012 28 6 -0.000000236 0.000000497 0.000000121 29 6 -0.000000133 0.000000919 0.000000312 30 6 0.000000082 0.000001104 0.000000498 31 6 0.000000164 0.000000881 0.000000523 32 1 0.000001014 -0.000001134 0.000000104 33 1 0.000000908 0.000000181 0.000000627 34 1 -0.000000175 -0.000000134 -0.000000154 35 1 -0.000000039 0.000000932 0.000000386 36 1 0.000000049 0.000000278 0.000000146 37 1 0.000000140 -0.000000442 -0.000000131 38 1 0.000000033 -0.000001170 -0.000000488 39 1 -0.000000611 -0.000001351 -0.000000951 40 1 -0.000000531 -0.000000612 -0.000000576 41 1 -0.000000336 0.000000058 -0.000000194 42 1 -0.000000155 0.000001043 0.000000360 43 1 0.000000192 0.000001393 0.000000729 44 1 0.000000649 0.000000471 0.000000555 45 1 0.000000534 0.000000049 0.000000354 46 1 -0.000000814 0.000000539 -0.000000243 47 1 -0.000000800 0.000001041 -0.000000009 48 1 -0.000000690 0.000000995 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000024 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= -4.14D-11 DEPred=-5.98D-12 R= 6.92D+00 Trust test= 6.92D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.18458000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 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0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-4.317387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083786 8.428270 4.480476 5 7 0 1.110916 11.214485 5.090747 6 7 0 2.125432 10.941169 5.939223 7 7 0 2.681424 12.650969 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766265 4.199826 11.972366 10 6 0 3.039730 11.827375 5.584465 11 6 0 1.459926 12.231516 4.281596 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344484 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895658 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262226 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110561 6.362951 10.063669 22 6 0 0.820042 5.787105 10.912867 23 6 0 2.016338 5.273739 10.389948 24 6 0 2.265919 5.345705 9.012308 25 6 0 1.325499 5.920958 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884347 6.085027 33 1 0 0.802068 12.631992 3.522964 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070015 8.960850 37 1 0 -1.020648 6.776361 10.485665 38 1 0 0.630867 5.739850 11.979838 39 1 0 3.190877 4.948677 8.607874 40 1 0 1.514000 5.969805 7.105395 41 1 0 1.960971 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471823 0.357067 44 1 0 -0.941691 11.087881 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884316 5.610105 2.852396 0.000000 6 N 5.938578 5.186280 6.195710 3.086687 1.350502 7 N 7.632996 5.326325 5.677806 4.515628 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179047 10 C 7.218843 5.844808 6.183272 4.074116 2.083198 11 C 6.596143 4.018790 5.280793 3.826972 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179320 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225740 11.204229 6.763326 8.012103 24 C 6.297185 9.316378 9.898749 5.606884 7.152290 25 C 4.981852 7.997037 8.962365 4.469011 6.128729 26 C 5.267951 2.374889 3.627073 2.359808 3.018254 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682700 32 H 8.006537 6.919786 6.823519 4.796579 3.125392 33 H 6.777098 3.412555 5.102269 4.320587 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746238 11.360591 6.574173 7.303811 38 H 6.770123 10.822102 12.673292 7.979547 8.812585 39 H 7.122449 9.755135 9.735641 5.795068 7.480426 40 H 4.926394 7.377039 7.952530 3.622062 5.632757 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189884 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194393 11.289733 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975602 0.000000 11 C 2.203547 1.322380 5.676525 11.356724 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038450 8.044365 2.306736 7.760534 7.354148 18 C 5.252663 7.378513 1.378669 6.862472 6.560189 19 C 8.261074 10.413467 6.486665 1.163211 9.126801 20 C 5.643301 7.882915 2.462904 5.393125 6.869463 21 C 6.555211 8.806958 3.732659 4.832392 7.736118 22 C 7.280491 9.532286 4.877856 3.510303 8.354863 23 C 7.206984 9.422752 5.089866 2.592215 8.190857 24 C 6.385359 8.562257 4.252120 3.510843 7.372986 25 C 5.552252 7.754804 2.871219 4.833503 6.672290 26 C 4.023636 4.382612 4.427037 11.345405 4.659529 27 C 4.397723 4.502637 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822026 5.635270 29 C 6.176057 5.530508 7.208082 13.915278 6.306239 30 C 5.916402 5.428751 6.690540 13.790254 6.208796 31 C 4.909158 4.873856 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370486 9.683283 1.081943 33 H 3.232411 2.149312 6.169841 12.299605 3.147114 34 H 3.262026 5.057126 1.907289 8.163258 4.409805 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932516 3.350790 7.717418 8.207711 37 H 6.921964 9.124849 4.073549 5.635898 8.125341 38 H 8.110269 10.341105 5.835951 3.493201 9.152124 39 H 6.645813 8.713460 4.891962 3.494518 7.515340 40 H 5.142788 7.242313 2.525488 5.647382 6.241170 41 H 4.189128 4.576785 4.923736 10.699356 4.595934 42 H 7.123950 6.257384 8.281096 14.916249 7.131933 43 H 6.713330 6.094530 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223698 3.752561 46 H 5.647806 6.985263 2.990132 9.638222 6.683542 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681032 4.387796 4.270129 3.670766 4.346688 19 C 10.394247 8.972031 8.928026 8.919939 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386826 6.411891 6.528328 6.146300 6.769060 22 C 9.268961 7.492008 7.594916 7.344599 7.885188 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393071 6.839690 6.597903 6.599036 6.872933 25 C 7.414588 5.641197 5.342690 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752183 3.588007 2.534612 3.622775 3.664311 28 C 4.416347 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637670 7.643384 33 H 1.081055 2.858711 3.601437 4.874308 5.925391 34 H 4.414074 2.665861 1.923668 2.470437 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625685 6.564931 6.820680 6.312890 7.046777 38 H 10.104058 8.352764 8.556468 8.275313 8.863565 39 H 8.645960 7.296856 6.939035 7.074731 7.214812 40 H 6.869191 5.155148 4.627058 4.613644 4.791241 41 H 4.047180 3.828714 2.726224 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091295 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206813 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616151 11.491723 7.770021 32 H 6.777429 7.956294 7.073808 8.928119 7.173424 33 H 5.731556 7.623394 7.225591 11.307029 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924256 10.616625 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139729 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435847 5.582045 48 H 3.436361 5.706852 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922450 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052813 28 C 10.081413 10.988582 10.717538 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332330 11.439333 11.457362 10.361733 9.131688 31 C 8.978976 10.109982 10.189821 9.146871 7.884991 32 H 7.949169 8.401124 8.133658 7.370226 6.859693 33 H 9.105744 10.072907 10.137742 9.239357 8.180775 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291958 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388808 6.406127 42 H 11.923826 12.919571 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012263 44 H 7.095286 8.254022 8.567337 7.791145 6.554776 45 H 5.426155 6.526796 6.825729 6.107325 4.917484 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627693 5.616324 6.436187 7.197883 7.207481 33 H 3.174475 3.708095 4.121976 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514512 11.166436 10.527515 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144606 8.173946 9.455459 10.593028 10.578320 40 H 5.893405 6.117268 7.455126 8.467764 8.313747 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653420 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040860 4.990958 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761012 8.544520 5.215982 5.207847 37 H 9.150435 8.404533 9.278465 5.631534 6.818159 38 H 11.044729 9.156200 10.910987 7.022296 8.942663 39 H 9.441121 7.424182 9.518196 5.019138 8.084073 40 H 7.126790 6.495333 7.597723 2.752122 5.630496 41 H 3.369654 5.280614 4.270421 3.172605 4.523829 42 H 3.390749 7.979082 4.876934 6.933497 6.066671 43 H 2.136507 7.995578 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022952 46 H 4.246893 7.426853 6.270555 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302929 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324327 5.425821 42 H 11.096135 12.249485 13.922045 11.567595 9.485597 43 H 9.734722 11.177356 13.144222 11.543623 9.235724 44 H 6.030630 7.107242 9.061301 8.306270 6.113490 45 H 4.832592 5.528741 7.345076 6.678540 4.606680 46 H 5.807078 6.876325 8.453217 6.377313 4.041504 47 H 5.372211 6.965020 8.864994 7.545770 5.158428 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904994 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669699345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000010 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3464 3389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3137 1508. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 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 -0.000000049 0.000000730 0.000000349 2 9 0.000000311 0.000001113 0.000000666 3 9 -0.000000449 0.000000332 -0.000000114 4 8 -0.000000142 -0.000000038 -0.000000128 5 7 0.000000841 -0.000000250 0.000000412 6 7 0.000000585 -0.000000477 0.000000112 7 7 0.000001182 -0.000000456 0.000000343 8 7 -0.000000189 0.000000046 -0.000000045 9 7 -0.000000431 -0.000002048 -0.000001168 10 6 0.000000954 -0.000000866 0.000000266 11 6 0.000000717 -0.000000192 0.000000542 12 6 0.000000576 0.000000269 0.000000360 13 6 0.000000009 0.000000316 0.000000198 14 6 -0.000000184 0.000000650 0.000000141 15 6 -0.000000662 0.000000830 -0.000000015 16 6 -0.000000096 0.000000402 0.000000188 17 6 -0.000000022 0.000000272 0.000000105 18 6 -0.000000098 -0.000000008 -0.000000214 19 6 -0.000000306 -0.000001747 -0.000000916 20 6 -0.000000197 -0.000000475 -0.000000361 21 6 -0.000000045 -0.000000652 -0.000000305 22 6 -0.000000138 -0.000001044 -0.000000500 23 6 -0.000000308 -0.000001297 -0.000000779 24 6 -0.000000453 -0.000001126 -0.000000795 25 6 -0.000000419 -0.000000710 -0.000000566 26 6 -0.000000019 0.000000517 0.000000242 27 6 -0.000000209 0.000000326 0.000000030 28 6 -0.000000279 0.000000556 0.000000039 29 6 -0.000000112 0.000000898 0.000000348 30 6 0.000000085 0.000001089 0.000000549 31 6 0.000000107 0.000000921 0.000000424 32 1 0.000001053 -0.000001134 0.000000107 33 1 0.000000926 0.000000213 0.000000609 34 1 -0.000000166 -0.000000142 -0.000000168 35 1 -0.000000040 0.000000946 0.000000395 36 1 0.000000004 0.000000286 0.000000131 37 1 0.000000128 -0.000000477 -0.000000117 38 1 0.000000019 -0.000001187 -0.000000495 39 1 -0.000000606 -0.000001323 -0.000000950 40 1 -0.000000505 -0.000000602 -0.000000557 41 1 -0.000000330 0.000000038 -0.000000165 42 1 -0.000000156 0.000001040 0.000000373 43 1 0.000000205 0.000001387 0.000000732 44 1 0.000000643 0.000000454 0.000000610 45 1 0.000000536 0.000000052 0.000000309 46 1 -0.000000789 0.000000538 -0.000000230 47 1 -0.000000791 0.000001038 -0.000000013 48 1 -0.000000689 0.000000993 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000608 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 0.000000029 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= 2.96D-11 DEPred=-4.32D-12 R=-6.85D+00 Trust test=-6.85D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.57278880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425220D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 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 0.000017 0.000004 NO Predicted change in Energy=-5.698722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979442 6.699204 2 9 0 -1.993400 10.817138 2.790044 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110923 11.214481 5.090747 6 7 0 2.125433 10.941164 5.939229 7 7 0 2.681442 12.650950 4.565651 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766272 4.199841 11.972368 10 6 0 3.039739 11.827361 5.584468 11 6 0 1.459942 12.231504 4.281591 12 6 0 -0.109707 10.439035 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379650 15 6 0 -1.369708 7.119358 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277655 8.054276 18 6 0 -0.864022 7.030414 7.772158 19 6 0 2.981168 4.681892 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110574 6.362925 10.063665 22 6 0 0.820030 5.787083 10.912864 23 6 0 2.016341 5.273747 10.389949 24 6 0 2.265935 5.345741 9.012313 25 6 0 1.325513 5.920990 8.171960 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709535 0.659561 29 6 0 0.339074 10.493222 0.044143 30 6 0 -0.779466 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997231 11.884329 6.085032 33 1 0 0.802089 12.631980 3.522954 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979397 4.143959 36 1 0 -2.733842 7.070006 8.960847 37 1 0 -1.020674 6.776310 10.485660 38 1 0 0.630844 5.739806 11.979831 39 1 0 3.190904 4.948736 8.607882 40 1 0 1.514024 5.969857 7.105402 41 1 0 1.960965 8.672113 2.421672 42 1 0 0.462182 10.806224 -0.986532 43 1 0 -1.566011 11.471827 0.357068 44 1 0 -0.941685 11.087886 4.836112 45 1 0 -0.251797 10.115168 6.146514 46 1 0 -0.489982 6.497028 3.635539 47 1 0 -2.265064 6.519400 3.637534 48 1 0 -1.371446 7.427341 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446987 3.884319 5.610107 2.852394 0.000000 6 N 5.938582 5.186283 6.195719 3.086688 1.350502 7 N 7.633005 5.326330 5.677801 4.515619 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141581 9.011315 10.179035 10 C 7.218848 5.844813 6.183277 4.074113 2.083198 11 C 6.596153 4.018795 5.280785 3.826964 1.345691 12 C 4.088702 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715541 3.808666 5.597502 2.963547 5.059276 16 C 1.737234 4.233783 7.162047 2.932704 4.268572 17 C 1.714640 6.346360 9.526145 4.977155 5.927503 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582982 12.242191 7.976690 9.179308 20 C 3.982868 7.642692 9.472002 4.748935 6.060293 21 C 4.699278 8.734450 10.829097 6.071586 7.054046 22 C 6.073834 9.959772 11.624507 6.958524 7.964817 23 C 6.764682 10.225740 11.204226 6.763324 8.012093 24 C 6.297187 9.316370 9.898738 5.606872 7.152261 25 C 4.981853 7.997029 8.962354 4.468999 6.128701 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715115 31 C 5.611391 1.354436 4.068842 3.688089 3.682703 32 H 8.006541 6.919790 6.823527 4.796576 3.125392 33 H 6.777112 3.412560 5.102253 4.320577 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851026 37 H 4.423465 8.746256 11.360603 6.574189 7.303845 38 H 6.770122 10.822114 12.673301 7.979558 8.812606 39 H 7.122451 9.755121 9.735622 5.795049 7.480382 40 H 4.926398 7.377023 7.952510 3.622035 5.632709 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374141 2.555514 4.510065 5.769501 5.444256 44 H 4.150817 2.316420 6.159255 3.361929 2.072212 45 H 3.497266 3.846015 6.772769 2.721230 2.044538 46 H 4.208526 4.651717 5.471329 2.630654 5.189883 47 H 3.463543 4.388917 6.572895 3.945770 5.962625 48 H 4.611341 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445731 0.000000 9 N 9.194375 11.289710 7.632513 0.000000 10 C 1.321800 1.358184 5.749472 9.975578 0.000000 11 C 2.203547 1.322380 5.676520 11.356708 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970499 10.011733 4.295823 14 C 4.612068 5.903649 2.477588 10.051342 5.733579 15 C 5.743616 6.945637 3.172191 10.364944 6.792592 16 C 4.717727 6.437403 1.305059 8.894107 5.991221 17 C 6.038451 8.044371 2.306736 7.760535 7.354150 18 C 5.252660 7.378511 1.378669 6.862473 6.560185 19 C 8.261058 10.413446 6.486665 1.163211 9.126779 20 C 5.643293 7.882908 2.462904 5.393126 6.869454 21 C 6.555225 8.806973 3.732661 4.832392 7.736132 22 C 7.280500 9.532295 4.877858 3.510303 8.354871 23 C 7.206970 9.422735 5.089866 2.592215 8.190839 24 C 6.385323 8.562215 4.252119 3.510844 7.372943 25 C 5.552217 7.754765 2.871216 4.833503 6.672249 26 C 4.023641 4.382610 4.427036 11.345403 4.659532 27 C 4.397730 4.502632 5.181923 11.509090 4.787843 28 C 5.483455 5.080324 6.531408 12.822022 5.635275 29 C 6.176065 5.530508 7.208081 13.915275 6.306245 30 C 5.916408 5.428754 6.690540 13.790251 6.208803 31 C 4.909163 4.873858 5.366007 12.571994 5.434686 32 H 2.101058 2.151169 6.370476 9.683254 1.081943 33 H 3.232411 2.149312 6.169837 12.299590 3.147114 34 H 3.262023 5.057116 1.907288 8.163256 4.409798 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908589 8.932525 3.350790 7.717421 8.207716 37 H 6.921996 9.124887 4.073554 5.635897 8.125376 38 H 8.110289 10.341128 5.835953 3.493201 9.152145 39 H 6.645760 8.713397 4.891959 3.494518 7.515275 40 H 5.142730 7.242252 2.525484 5.647382 6.241105 41 H 4.189135 4.576776 4.923734 10.699352 4.595935 42 H 7.123958 6.257385 8.281095 14.916245 7.131939 43 H 6.713336 6.094535 7.452685 14.704768 6.976034 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767044 9.223694 3.752560 46 H 5.647807 6.985255 2.990135 9.638230 6.683539 47 H 6.642760 7.932543 3.470416 10.546412 7.752801 48 H 6.086724 6.954826 4.179229 11.326939 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214535 4.789571 4.817726 3.915581 4.672537 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394232 8.972027 8.928024 8.919940 9.263373 20 C 7.400214 5.369015 5.282798 4.933538 5.478287 21 C 8.386842 6.411906 6.528337 6.146303 6.769058 22 C 9.268971 7.492019 7.594922 7.344602 7.885188 23 C 9.275343 7.683392 7.629001 7.543366 7.934269 24 C 8.393038 6.839673 6.597892 6.599035 6.872941 25 C 7.414556 5.641179 5.342679 5.237062 5.562509 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622775 3.664309 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601432 4.874306 5.925386 34 H 4.414066 2.665860 1.923667 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131686 5.747491 5.877019 4.951739 5.671660 37 H 8.625721 6.564961 6.820696 6.312896 7.046773 38 H 10.104081 8.352783 8.556479 8.275316 8.863563 39 H 8.645908 7.296828 6.939018 7.074728 7.214824 40 H 6.869138 5.155115 4.627036 4.613640 4.791254 41 H 4.047171 3.828714 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028531 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718375 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224444 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777426 7.956294 7.073801 8.928092 7.173412 33 H 5.731558 7.623404 7.225593 11.307016 8.092834 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379930 5.139739 5.008939 9.885368 6.130798 45 H 2.556608 3.927223 3.540232 8.132839 4.485809 46 H 2.766990 4.796156 4.187603 8.573796 5.083958 47 H 2.690425 4.482097 4.395357 9.435854 5.582046 48 H 3.436361 5.706849 5.403199 10.241528 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031161 7.922440 6.712282 27 C 8.698170 9.605366 9.359122 8.136810 7.052802 28 C 10.081420 10.988588 10.717536 9.473040 8.413663 29 C 10.846768 11.853614 11.708623 10.518433 9.377622 30 C 10.332338 11.439339 11.457360 10.361724 9.131678 31 C 8.978984 10.109988 10.189820 9.146862 7.884981 32 H 7.949182 8.401130 8.133636 7.370176 6.859648 33 H 9.105762 10.072919 10.137732 9.239328 8.180746 34 H 5.103197 5.998819 5.846317 4.729862 3.535678 35 H 6.804421 8.074366 8.403194 7.546273 6.171285 36 H 2.932185 4.252795 5.275710 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040215 8.662875 7.388796 6.406114 42 H 11.923833 12.919576 12.745510 11.534613 10.415797 43 H 11.065135 12.224334 12.325102 11.275017 10.012255 44 H 7.095302 8.254034 8.567335 7.791130 6.554761 45 H 5.426172 6.526808 6.825726 6.107308 4.917466 46 H 6.440709 7.428298 7.307538 6.150628 4.920056 47 H 6.779489 7.936278 8.091797 7.127108 5.814753 48 H 7.831961 8.934998 8.935016 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616329 6.436195 7.197891 7.207488 33 H 3.174467 3.708081 4.121961 4.109841 3.623776 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340737 9.143904 10.514526 11.166451 10.527531 38 H 10.055706 10.629361 12.014949 12.850710 12.390326 39 H 8.144589 8.173928 9.455441 10.593011 10.578304 40 H 5.893385 6.117247 7.455106 8.467746 8.313730 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637023 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040853 4.990949 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860977 8.761014 8.544533 5.215983 5.207847 37 H 9.150451 8.404567 9.278502 5.631548 6.818164 38 H 11.044740 9.156221 10.911010 7.022305 8.942666 39 H 9.441105 7.424108 9.518148 5.019121 8.084068 40 H 7.126772 6.495264 7.597675 2.752095 5.630491 41 H 3.369654 5.280618 4.270405 3.172604 4.523829 42 H 3.390749 7.979091 4.876924 6.933497 6.066673 43 H 2.136507 7.995586 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022950 46 H 4.246891 7.426850 6.270546 2.645875 3.063030 47 H 4.426081 8.601689 6.839897 3.874086 2.512168 48 H 3.062227 7.887437 5.749500 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312198 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302935 4.960188 4.306942 0.000000 40 H 4.764176 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804098 10.085934 7.324307 5.425797 42 H 11.096136 12.249500 13.922055 11.567578 9.485579 43 H 9.734725 11.177372 13.144234 11.543608 9.235708 44 H 6.030641 7.107272 9.061321 8.306245 6.113461 45 H 4.832601 5.528773 7.345096 6.678513 4.606646 46 H 5.807075 6.876320 8.453215 6.377328 4.041522 47 H 5.372204 6.965008 8.864986 7.545789 5.158451 48 H 6.702995 8.111936 9.924033 8.087226 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671823115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2608 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1110 586. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000036 0.000000721 0.000000296 2 9 0.000000306 0.000001099 0.000000688 3 9 -0.000000459 0.000000349 -0.000000117 4 8 -0.000000147 -0.000000060 -0.000000092 5 7 0.000000595 -0.000000128 0.000000352 6 7 0.000000861 -0.000000691 0.000000195 7 7 0.000000994 -0.000000576 0.000000518 8 7 -0.000000245 0.000000101 -0.000000182 9 7 -0.000000406 -0.000002059 -0.000001143 10 6 0.000000953 -0.000000654 0.000000129 11 6 0.000001076 -0.000000056 0.000000421 12 6 0.000000424 0.000000122 0.000000405 13 6 0.000000032 0.000000316 0.000000117 14 6 -0.000000194 0.000000686 0.000000218 15 6 -0.000000627 0.000000800 -0.000000028 16 6 -0.000000075 0.000000474 0.000000057 17 6 -0.000000086 0.000000284 0.000000134 18 6 -0.000000185 -0.000000064 -0.000000032 19 6 -0.000000462 -0.000001672 -0.000001059 20 6 -0.000000171 -0.000000501 -0.000000249 21 6 -0.000000036 -0.000000636 -0.000000272 22 6 0.000000008 -0.000001081 -0.000000556 23 6 -0.000000304 -0.000001304 -0.000000724 24 6 -0.000000463 -0.000001165 -0.000000684 25 6 -0.000000347 -0.000000773 -0.000000563 26 6 -0.000000047 0.000000553 0.000000222 27 6 -0.000000213 0.000000356 -0.000000000 28 6 -0.000000241 0.000000506 0.000000108 29 6 -0.000000131 0.000000916 0.000000322 30 6 0.000000089 0.000001101 0.000000495 31 6 0.000000155 0.000000894 0.000000506 32 1 0.000000989 -0.000001146 0.000000100 33 1 0.000000896 0.000000178 0.000000629 34 1 -0.000000172 -0.000000137 -0.000000150 35 1 -0.000000033 0.000000930 0.000000389 36 1 0.000000057 0.000000279 0.000000144 37 1 0.000000137 -0.000000422 -0.000000132 38 1 0.000000032 -0.000001148 -0.000000514 39 1 -0.000000644 -0.000001352 -0.000000958 40 1 -0.000000541 -0.000000621 -0.000000601 41 1 -0.000000333 0.000000056 -0.000000189 42 1 -0.000000156 0.000001042 0.000000364 43 1 0.000000193 0.000001391 0.000000731 44 1 0.000000648 0.000000475 0.000000553 45 1 0.000000532 0.000000046 0.000000370 46 1 -0.000000810 0.000000536 -0.000000244 47 1 -0.000000795 0.000001044 -0.000000010 48 1 -0.000000689 0.000000995 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000609 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 0.000000041 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= 1.05D-11 DEPred=-5.70D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.81980279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 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0.01325 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.499003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993401 10.817128 2.790041 3 9 0 2.391263 9.345373 -0.041541 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110912 11.214487 5.090748 6 7 0 2.125429 10.941171 5.939222 7 7 0 2.681415 12.650977 4.565660 8 7 0 -0.489312 7.380100 6.492296 9 7 0 3.766263 4.199820 11.972364 10 6 0 3.039724 11.827380 5.584467 11 6 0 1.459918 12.231521 4.281600 12 6 0 -0.109712 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344481 4.379647 15 6 0 -1.369695 7.119350 3.455899 16 6 0 -1.475287 7.895655 5.810215 17 6 0 -2.183641 7.277664 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981161 4.681876 11.262225 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110551 6.362969 10.063670 22 6 0 0.820051 5.787122 10.912869 23 6 0 2.016337 5.273736 10.389947 24 6 0 2.265910 5.345684 9.012304 25 6 0 1.325491 5.920939 8.171952 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188316 9.284865 1.974578 28 6 0 1.302961 9.709543 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997218 11.884354 6.085028 33 1 0 0.802058 12.631998 3.522971 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979386 4.143952 36 1 0 -2.733835 7.070019 8.960851 37 1 0 -1.020630 6.776395 10.485668 38 1 0 0.630883 5.739882 11.979841 39 1 0 3.190860 4.948640 8.607868 40 1 0 1.513984 5.969772 7.105390 41 1 0 1.960975 8.672123 2.421675 42 1 0 0.462189 10.806229 -0.986529 43 1 0 -1.566010 11.471821 0.357066 44 1 0 -0.941694 11.087878 4.836111 45 1 0 -0.251801 10.115163 6.146514 46 1 0 -0.489968 6.497023 3.635541 47 1 0 -2.265050 6.519390 3.637529 48 1 0 -1.371430 7.427332 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639042 4.246564 4.795749 0.000000 5 N 5.446974 3.884315 5.610104 2.852397 0.000000 6 N 5.938574 5.186279 6.195705 3.086685 1.350502 7 N 7.632991 5.326325 5.677808 4.515631 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141585 9.011318 10.179051 10 C 7.218838 5.844808 6.183270 4.074118 2.083198 11 C 6.596137 4.018790 5.280796 3.826976 1.345691 12 C 4.088689 3.015402 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715550 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233781 7.162049 2.932703 4.268571 17 C 1.714640 6.346353 9.526146 4.977152 5.927492 18 C 2.543228 6.358945 8.775521 4.072237 5.347594 19 C 8.188872 11.582983 12.242193 7.976692 9.179323 20 C 3.982868 7.642690 9.472003 4.748935 6.060296 21 C 4.699280 8.734435 10.829086 6.071570 7.054017 22 C 6.073835 9.959759 11.624497 6.958512 7.964796 23 C 6.764681 10.225741 11.204228 6.763326 8.012105 24 C 6.297184 9.316383 9.898754 5.606890 7.152305 25 C 4.981851 7.997042 8.962371 4.469019 6.128745 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006533 6.919785 6.823515 4.796580 3.125392 33 H 6.777092 3.412555 5.102276 4.320592 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851014 37 H 4.423468 8.746227 11.360581 6.574161 7.303786 38 H 6.770124 10.822095 12.673284 7.979538 8.812567 39 H 7.122448 9.755144 9.735650 5.795079 7.480451 40 H 4.926392 7.377049 7.952541 3.622078 5.632786 41 H 6.561018 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150799 2.316419 6.159255 3.361929 2.072212 45 H 3.497251 3.846016 6.772768 2.721229 2.044539 46 H 4.208533 4.651719 5.471336 2.630653 5.189885 47 H 3.463556 4.388916 6.572898 3.945770 5.962625 48 H 4.611348 3.467550 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445741 0.000000 9 N 9.194397 11.289739 7.632512 0.000000 10 C 1.321800 1.358184 5.749483 9.975608 0.000000 11 C 2.203547 1.322380 5.676527 11.356729 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422621 2.970500 10.011735 4.295824 14 C 4.612068 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945643 3.172187 10.364935 6.792594 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038446 8.044360 2.306736 7.760533 7.354144 18 C 5.252662 7.378512 1.378669 6.862472 6.560188 19 C 8.261078 10.413472 6.486665 1.163211 9.126807 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555197 8.806942 3.732657 4.832392 7.736103 22 C 7.280480 9.532274 4.877855 3.510302 8.354851 23 C 7.206987 9.422756 5.089865 2.592215 8.190862 24 C 6.385377 8.562277 4.252121 3.510843 7.373008 25 C 5.552271 7.754824 2.871220 4.833503 6.672311 26 C 4.023633 4.382613 4.427037 11.345405 4.659528 27 C 4.397719 4.502640 5.181924 11.509092 4.787838 28 C 5.483442 5.080330 6.531409 12.822025 5.635268 29 C 6.176054 5.530509 7.208082 13.915278 6.306236 30 C 5.916399 5.428752 6.690540 13.790254 6.208795 31 C 4.909156 4.873856 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370488 9.683291 1.081943 33 H 3.232411 2.149312 6.169843 12.299609 3.147114 34 H 3.262026 5.057130 1.907289 8.163257 4.409808 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908582 8.932510 3.350790 7.717417 8.207706 37 H 6.921937 9.124820 4.073546 5.635898 8.125312 38 H 8.110250 10.341083 5.835949 3.493201 9.152102 39 H 6.645843 8.713494 4.891964 3.494517 7.515375 40 H 5.142821 7.242349 2.525491 5.647382 6.241207 41 H 4.189124 4.576788 4.923737 10.699355 4.595933 42 H 7.123946 6.257385 8.281096 14.916248 7.131930 43 H 6.713329 6.094530 7.452685 14.704771 6.976025 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767047 9.223700 3.752562 46 H 5.647805 6.985266 2.990130 9.638219 6.683543 47 H 6.642759 7.932548 3.470413 10.546403 7.752804 48 H 6.086719 6.954831 4.179225 11.326930 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214522 4.789559 4.817722 3.915582 4.672543 18 C 6.681031 4.387794 4.270128 3.670766 4.346688 19 C 10.394251 8.972033 8.928026 8.919939 9.263366 20 C 7.400219 5.369014 5.282798 4.933538 5.478284 21 C 8.386812 6.411880 6.528321 6.146299 6.769061 22 C 9.268950 7.491999 7.594910 7.344598 7.885189 23 C 9.275358 7.683396 7.629003 7.543364 7.934262 24 C 8.393088 6.839700 6.597909 6.599038 6.872928 25 C 7.414605 5.641208 5.342697 5.237065 5.562497 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534612 3.622776 3.664313 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715292 5.090102 4.354547 5.125932 5.093429 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601440 4.874309 5.925395 34 H 4.414078 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168901 1.093366 2.154239 36 H 8.131670 5.747478 5.877015 4.951740 5.671667 37 H 8.625658 6.564911 6.820668 6.312886 7.046780 38 H 10.104038 8.352750 8.556460 8.275310 8.863567 39 H 8.645988 7.296873 6.939045 7.074734 7.214806 40 H 6.869222 5.155170 4.627072 4.613647 4.791233 41 H 4.047184 3.828713 2.726225 3.862670 3.817602 42 H 5.547983 6.138403 5.438438 6.176504 6.056736 43 H 5.013517 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189652 2.811292 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091299 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290469 6.763031 27 C 4.872042 7.236138 6.550308 10.519609 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967941 12.730928 9.097447 31 C 4.534336 6.862808 6.616150 11.491723 7.770021 32 H 6.777429 7.956290 7.073807 8.928126 7.173426 33 H 5.731556 7.623388 7.225588 11.307033 8.092836 34 H 2.423435 4.173217 3.158106 7.099992 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829008 2.741445 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035270 2.687833 4.592446 2.152612 41 H 4.888047 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139724 5.008932 9.885372 6.130795 45 H 2.556606 3.927209 3.540225 8.132844 4.485807 46 H 2.766990 4.796161 4.187602 8.573785 5.083954 47 H 2.690427 4.482106 4.395359 9.435845 5.582045 48 H 3.436362 5.706854 5.403198 10.241520 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036410 9.077368 9.031162 7.922456 6.712299 27 C 8.698157 9.605356 9.359124 8.136826 7.052819 28 C 10.081407 10.988577 10.717538 9.473056 8.413679 29 C 10.846755 11.853603 11.708625 10.518448 9.377637 30 C 10.332324 11.439328 11.457362 10.361738 9.131693 31 C 8.978970 10.109977 10.189821 9.146877 7.884996 32 H 7.949154 8.401111 8.133664 7.370249 6.859716 33 H 9.105731 10.072896 10.137744 9.239373 8.180790 34 H 5.103183 5.998808 5.846318 4.729877 3.535698 35 H 6.804417 8.074363 8.403194 7.546277 6.171290 36 H 2.932192 4.252799 5.275707 5.288991 4.291954 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247636 9.040205 8.662877 7.388814 6.406133 42 H 11.923821 12.919565 12.745511 11.534627 10.415812 43 H 11.065121 12.224322 12.325103 11.275030 10.012268 44 H 7.095275 8.254013 8.567338 7.791155 6.554786 45 H 5.426143 6.526786 6.825730 6.107336 4.917496 46 H 6.440712 7.428297 7.307529 6.150611 4.920039 47 H 6.779500 7.936286 8.091790 7.127088 5.814733 48 H 7.831962 8.934997 8.935009 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616322 6.436184 7.197880 7.207479 33 H 3.174480 3.708101 4.121982 4.109857 3.623784 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340710 9.143879 10.514501 11.166425 10.527504 38 H 10.055687 10.629342 12.014930 12.850692 12.390307 39 H 8.144616 8.173956 9.455469 10.593038 10.578329 40 H 5.893417 6.117281 7.455137 8.467775 8.313758 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324187 3.653423 4.731946 5.436459 5.219784 47 H 4.007328 4.726415 5.637026 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471666 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040862 4.990962 0.000000 35 H 2.835396 7.123701 4.775458 3.474626 0.000000 36 H 7.860972 8.761007 8.544512 5.215981 5.207847 37 H 9.150424 8.404503 9.278439 5.631524 6.818154 38 H 11.044721 9.156177 10.910968 7.022288 8.942660 39 H 9.441130 7.424221 9.518222 5.019148 8.084076 40 H 7.126801 6.495372 7.597751 2.752138 5.630499 41 H 3.369654 5.280612 4.270428 3.172605 4.523830 42 H 3.390749 7.979079 4.876939 6.933497 6.066672 43 H 2.136507 7.995576 4.120280 6.556898 4.579148 44 H 2.813146 5.156260 2.673821 3.644905 2.556494 45 H 4.109436 4.603039 3.785242 2.558526 3.022953 46 H 4.246894 7.426853 6.270560 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062229 7.887435 5.749511 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712207 2.456503 0.000000 39 H 6.302924 4.960189 4.306942 0.000000 40 H 4.764163 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804075 10.085916 7.324338 5.425834 42 H 11.096135 12.249475 13.922036 11.567604 9.485607 43 H 9.734721 11.177345 13.144214 11.543632 9.235734 44 H 6.030625 7.107222 9.061288 8.306286 6.113509 45 H 4.832586 5.528719 7.345061 6.678558 4.606702 46 H 5.807081 6.876328 8.453219 6.377305 4.041493 47 H 5.372216 6.965030 8.865000 7.545759 5.158414 48 H 6.703001 8.111940 9.924034 8.087210 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410516 47 H 4.896106 6.869989 5.981361 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669470351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000021 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 1530. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000020 0.000000721 0.000000366 2 9 0.000000334 0.000001107 0.000000654 3 9 -0.000000438 0.000000326 -0.000000121 4 8 -0.000000145 -0.000000036 -0.000000119 5 7 0.000000837 -0.000000216 0.000000337 6 7 0.000000621 -0.000000495 0.000000254 7 7 0.000001106 -0.000000532 0.000000320 8 7 -0.000000079 0.000000006 -0.000000016 9 7 -0.000000381 -0.000002086 -0.000001121 10 6 0.000000965 -0.000000844 0.000000217 11 6 0.000000721 -0.000000103 0.000000516 12 6 0.000000578 0.000000254 0.000000321 13 6 0.000000017 0.000000277 0.000000211 14 6 -0.000000164 0.000000609 0.000000145 15 6 -0.000000690 0.000000858 -0.000000014 16 6 -0.000000299 0.000000471 0.000000147 17 6 0.000000008 0.000000290 0.000000040 18 6 -0.000000098 -0.000000055 -0.000000077 19 6 -0.000000389 -0.000001681 -0.000000995 20 6 -0.000000199 -0.000000451 -0.000000425 21 6 -0.000000046 -0.000000652 -0.000000329 22 6 -0.000000171 -0.000001029 -0.000000491 23 6 -0.000000234 -0.000001345 -0.000000733 24 6 -0.000000451 -0.000001122 -0.000000801 25 6 -0.000000453 -0.000000687 -0.000000561 26 6 0.000000020 0.000000511 0.000000197 27 6 -0.000000221 0.000000323 0.000000047 28 6 -0.000000295 0.000000565 0.000000042 29 6 -0.000000082 0.000000885 0.000000333 30 6 0.000000058 0.000001094 0.000000588 31 6 0.000000073 0.000000930 0.000000426 32 1 0.000001053 -0.000001150 0.000000117 33 1 0.000000950 0.000000204 0.000000645 34 1 -0.000000173 -0.000000129 -0.000000184 35 1 -0.000000023 0.000000952 0.000000400 36 1 -0.000000013 0.000000286 0.000000126 37 1 0.000000131 -0.000000490 -0.000000115 38 1 0.000000010 -0.000001185 -0.000000498 39 1 -0.000000609 -0.000001320 -0.000000959 40 1 -0.000000493 -0.000000608 -0.000000550 41 1 -0.000000346 0.000000044 -0.000000160 42 1 -0.000000157 0.000001044 0.000000365 43 1 0.000000203 0.000001392 0.000000725 44 1 0.000000646 0.000000453 0.000000638 45 1 0.000000540 0.000000059 0.000000316 46 1 -0.000000776 0.000000537 -0.000000226 47 1 -0.000000781 0.000001035 -0.000000018 48 1 -0.000000687 0.000000985 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000033 Search for a local minimum. Step number 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= -4.55D-11 DEPred=-1.50D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.44694021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00001 -0.00001 -1.55477 D15 2.58225 -0.00000 0.00000 -0.00001 -0.00001 2.58224 D16 0.54377 -0.00000 0.00000 -0.00001 -0.00001 0.54376 D17 1.55441 -0.00000 0.00000 -0.00001 -0.00001 1.55440 D18 -0.59176 -0.00000 0.00000 -0.00001 -0.00001 -0.59177 D19 -2.63024 -0.00000 0.00000 -0.00001 -0.00001 -2.63025 D20 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 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0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.122303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817136 2.790043 3 9 0 2.391254 9.345362 -0.041545 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110920 11.214482 5.090747 6 7 0 2.125432 10.941166 5.939228 7 7 0 2.681436 12.650956 4.565652 8 7 0 -0.489314 7.380106 6.492299 9 7 0 3.766270 4.199837 11.972367 10 6 0 3.039735 11.827365 5.584467 11 6 0 1.459936 12.231508 4.281593 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379650 15 6 0 -1.369705 7.119356 3.455901 16 6 0 -1.475290 7.895659 5.810217 17 6 0 -2.183645 7.277657 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681889 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110569 6.362935 10.063666 22 6 0 0.820035 5.787092 10.912865 23 6 0 2.016340 5.273745 10.389948 24 6 0 2.265929 5.345728 9.012310 25 6 0 1.325507 5.920978 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302955 9.709537 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997228 11.884335 6.085030 33 1 0 0.802082 12.631983 3.522958 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979395 4.143957 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020664 6.776329 10.485662 38 1 0 0.630853 5.739824 11.979834 39 1 0 3.190894 4.948714 8.607878 40 1 0 1.514015 5.969837 7.105399 41 1 0 1.960967 8.672115 2.421673 42 1 0 0.462184 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087884 4.836112 45 1 0 -0.251797 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265061 6.519398 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927370 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446984 3.884318 5.610106 2.852394 0.000000 6 N 5.938580 5.186282 6.195715 3.086688 1.350502 7 N 7.633001 5.326329 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011316 10.179038 10 C 7.218846 5.844812 6.183274 4.074114 2.083198 11 C 6.596149 4.018793 5.280787 3.826966 1.345691 12 C 4.088699 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927500 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582982 12.242191 7.976690 9.179311 20 C 3.982868 7.642691 9.472002 4.748935 6.060294 21 C 4.699279 8.734446 10.829094 6.071582 7.054039 22 C 6.073834 9.959769 11.624505 6.958521 7.964812 23 C 6.764682 10.225740 11.204226 6.763325 8.012096 24 C 6.297186 9.316373 9.898741 5.606876 7.152271 25 C 4.981853 7.997032 8.962358 4.469003 6.128711 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624380 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682702 32 H 8.006539 6.919789 6.823522 4.796577 3.125392 33 H 6.777107 3.412559 5.102257 4.320580 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851023 37 H 4.423466 8.746249 11.360598 6.574182 7.303831 38 H 6.770122 10.822110 12.673297 7.979553 8.812597 39 H 7.122450 9.755126 9.735628 5.795056 7.480398 40 H 4.926397 7.377029 7.952517 3.622045 5.632727 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150812 2.316420 6.159255 3.361929 2.072212 45 H 3.497262 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463546 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194380 11.289716 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975585 0.000000 11 C 2.203547 1.322380 5.676522 11.356712 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038450 8.044368 2.306736 7.760535 7.354149 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261062 10.413452 6.486665 1.163211 9.126786 20 C 5.643295 7.882910 2.462904 5.393125 6.869457 21 C 6.555219 8.806966 3.732660 4.832392 7.736125 22 C 7.280495 9.532290 4.877857 3.510303 8.354866 23 C 7.206974 9.422740 5.089866 2.592215 8.190844 24 C 6.385335 8.562230 4.252119 3.510843 7.372958 25 C 5.552230 7.754779 2.871217 4.833503 6.672263 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509090 4.787841 28 C 5.483451 5.080324 6.531408 12.822022 5.635272 29 C 6.176062 5.530506 7.208081 13.915275 6.306242 30 C 5.916406 5.428752 6.690540 13.790251 6.208800 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370479 9.683262 1.081943 33 H 3.232411 2.149312 6.169839 12.299594 3.147114 34 H 3.262024 5.057119 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932521 3.350790 7.717420 8.207713 37 H 6.921983 9.124872 4.073552 5.635897 8.125362 38 H 8.110280 10.341118 5.835952 3.493201 9.152135 39 H 6.645779 8.713419 4.891960 3.494518 7.515298 40 H 5.142752 7.242274 2.525486 5.647382 6.241129 41 H 4.189132 4.576778 4.923735 10.699352 4.595934 42 H 7.123955 6.257383 8.281095 14.916245 7.131936 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985257 2.990134 9.638227 6.683539 47 H 6.642760 7.932543 3.470415 10.546410 7.752802 48 H 6.086723 6.954826 4.179228 11.326937 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214531 4.789568 4.817725 3.915581 4.672539 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394236 8.972027 8.928024 8.919940 9.263371 20 C 7.400215 5.369015 5.282798 4.933538 5.478286 21 C 8.386835 6.411900 6.528333 6.146302 6.769059 22 C 9.268966 7.492014 7.594919 7.344601 7.885188 23 C 9.275347 7.683392 7.629002 7.543365 7.934267 24 C 8.393050 6.839679 6.597896 6.599035 6.872938 25 C 7.414567 5.641185 5.342683 5.237063 5.562506 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655283 29 C 4.715287 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874306 5.925387 34 H 4.414068 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131682 5.747487 5.877018 4.951739 5.671661 37 H 8.625707 6.564949 6.820690 6.312894 7.046774 38 H 10.104071 8.352775 8.556474 8.275314 8.863564 39 H 8.645926 7.296838 6.939024 7.074729 7.214819 40 H 6.869157 5.155127 4.627045 4.613642 4.791249 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491721 7.770021 32 H 6.777427 7.956293 7.073803 8.928100 7.173416 33 H 5.731557 7.623400 7.225592 11.307020 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784472 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059195 9.629652 13.924253 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139734 5.008937 9.885368 6.130797 45 H 2.556608 3.927219 3.540230 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083956 47 H 2.690426 4.482099 4.395358 9.435851 5.582045 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036421 9.077376 9.031161 7.922443 6.712286 27 C 8.698167 9.605364 9.359122 8.136813 7.052806 28 C 10.081417 10.988585 10.717536 9.473043 8.413666 29 C 10.846764 11.853611 11.708623 10.518436 9.377625 30 C 10.332334 11.439337 11.457360 10.361727 9.131682 31 C 8.978981 10.109985 10.189820 9.146865 7.884985 32 H 7.949176 8.401126 8.133642 7.370193 6.859664 33 H 9.105755 10.072914 10.137734 9.239338 8.180756 34 H 5.103193 5.998816 5.846317 4.729865 3.535683 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932186 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247644 9.040212 8.662875 7.388800 6.406118 42 H 11.923830 12.919573 12.745510 11.534616 10.415800 43 H 11.065132 12.224331 12.325102 11.275020 10.012258 44 H 7.095296 8.254028 8.567335 7.791135 6.554766 45 H 5.426165 6.526803 6.825727 6.107314 4.917472 46 H 6.440710 7.428297 7.307536 6.150624 4.920052 47 H 6.779491 7.936280 8.091796 7.127103 5.814748 48 H 7.831961 8.934997 8.935015 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616326 6.436191 7.197887 7.207485 33 H 3.174469 3.708085 4.121965 4.109844 3.623776 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340731 9.143898 10.514520 11.166445 10.527525 38 H 10.055701 10.629356 12.014944 12.850706 12.390321 39 H 8.144595 8.173934 9.455447 10.593017 10.578309 40 H 5.893392 6.117255 7.455113 8.467753 8.313736 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007327 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040855 4.990952 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761012 8.544528 5.215983 5.207847 37 H 9.150445 8.404553 9.278488 5.631543 6.818162 38 H 11.044735 9.156211 10.911001 7.022301 8.942664 39 H 9.441111 7.424134 9.518165 5.019127 8.084070 40 H 7.126779 6.495289 7.597692 2.752105 5.630493 41 H 3.369654 5.280616 4.270410 3.172604 4.523829 42 H 3.390749 7.979087 4.876926 6.933497 6.066673 43 H 2.136507 7.995583 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022951 46 H 4.246892 7.426850 6.270549 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874086 2.512168 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312202 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804092 10.085929 7.324314 5.425805 42 H 11.096136 12.249494 13.922050 11.567583 9.485586 43 H 9.734724 11.177366 13.144229 11.543613 9.235714 44 H 6.030636 7.107260 9.061313 8.306254 6.113472 45 H 4.832597 5.528760 7.345088 6.678523 4.606659 46 H 5.807076 6.876322 8.453216 6.377323 4.041515 47 H 5.372207 6.965013 8.864989 7.545782 5.158442 48 H 6.702996 8.111937 9.924033 8.087222 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671784708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000016 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3287 3025. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2820 2699. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000047 0.000000718 0.000000289 2 9 0.000000308 0.000001098 0.000000686 3 9 -0.000000461 0.000000349 -0.000000115 4 8 -0.000000148 -0.000000059 -0.000000099 5 7 0.000000532 -0.000000075 0.000000309 6 7 0.000000923 -0.000000718 0.000000234 7 7 0.000000938 -0.000000573 0.000000490 8 7 -0.000000229 0.000000085 -0.000000153 9 7 -0.000000465 -0.000002025 -0.000001196 10 6 0.000000938 -0.000000661 0.000000134 11 6 0.000001158 -0.000000049 0.000000420 12 6 0.000000408 0.000000082 0.000000405 13 6 0.000000046 0.000000341 0.000000124 14 6 -0.000000192 0.000000674 0.000000222 15 6 -0.000000621 0.000000795 -0.000000029 16 6 -0.000000127 0.000000488 0.000000055 17 6 -0.000000047 0.000000282 0.000000123 18 6 -0.000000186 -0.000000074 -0.000000010 19 6 -0.000000158 -0.000001857 -0.000000786 20 6 -0.000000185 -0.000000490 -0.000000266 21 6 -0.000000036 -0.000000626 -0.000000326 22 6 -0.000000160 -0.000001001 -0.000000499 23 6 -0.000000426 -0.000001230 -0.000000822 24 6 -0.000000448 -0.000001147 -0.000000883 25 6 -0.000000395 -0.000000753 -0.000000558 26 6 -0.000000041 0.000000547 0.000000227 27 6 -0.000000207 0.000000354 -0.000000006 28 6 -0.000000247 0.000000508 0.000000101 29 6 -0.000000132 0.000000911 0.000000325 30 6 0.000000094 0.000001099 0.000000489 31 6 0.000000140 0.000000910 0.000000503 32 1 0.000000992 -0.000001144 0.000000105 33 1 0.000000900 0.000000171 0.000000641 34 1 -0.000000171 -0.000000142 -0.000000141 35 1 -0.000000035 0.000000931 0.000000389 36 1 0.000000053 0.000000278 0.000000144 37 1 0.000000145 -0.000000432 -0.000000128 38 1 0.000000049 -0.000001166 -0.000000485 39 1 -0.000000611 -0.000001366 -0.000000944 40 1 -0.000000531 -0.000000622 -0.000000587 41 1 -0.000000332 0.000000054 -0.000000186 42 1 -0.000000157 0.000001042 0.000000367 43 1 0.000000195 0.000001390 0.000000731 44 1 0.000000651 0.000000482 0.000000553 45 1 0.000000530 0.000000045 0.000000374 46 1 -0.000000814 0.000000538 -0.000000245 47 1 -0.000000797 0.000001042 -0.000000010 48 1 -0.000000690 0.000000996 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000042 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= 8.64D-12 DEPred=-9.12D-12 R=-9.47D-01 Trust test=-9.47D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.45585697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 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0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.285702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979451 6.699204 2 9 0 -1.993401 10.817127 2.790040 3 9 0 2.391266 9.345375 -0.041539 4 8 0 1.083788 8.428270 4.480477 5 7 0 1.110910 11.214488 5.090748 6 7 0 2.125428 10.941173 5.939221 7 7 0 2.681411 12.650981 4.565660 8 7 0 -0.489312 7.380099 6.492296 9 7 0 3.766262 4.199817 11.972364 10 6 0 3.039722 11.827384 5.584466 11 6 0 1.459914 12.231524 4.281601 12 6 0 -0.109713 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344480 4.379647 15 6 0 -1.369693 7.119349 3.455899 16 6 0 -1.475287 7.895655 5.810215 17 6 0 -2.183640 7.277666 8.054279 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981160 4.681872 11.262224 20 6 0 0.123651 6.433700 8.681930 21 6 0 -0.110548 6.362975 10.063671 22 6 0 0.820054 5.787128 10.912869 23 6 0 2.016336 5.273734 10.389946 24 6 0 2.265905 5.345675 9.012303 25 6 0 1.325487 5.920931 8.171951 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188317 9.284866 1.974579 28 6 0 1.302963 9.709545 0.659566 29 6 0 0.339081 10.493227 0.044145 30 6 0 -0.779462 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997216 11.884359 6.085026 33 1 0 0.802053 12.632000 3.522972 34 1 0 0.898582 7.980669 5.330049 35 1 0 -2.210881 8.979384 4.143951 36 1 0 -2.733834 7.070022 8.960852 37 1 0 -1.020624 6.776408 10.485670 38 1 0 0.630889 5.739893 11.979842 39 1 0 3.190853 4.948625 8.607866 40 1 0 1.513978 5.969759 7.105388 41 1 0 1.960976 8.672124 2.421676 42 1 0 0.462191 10.806230 -0.986529 43 1 0 -1.566009 11.471821 0.357066 44 1 0 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6.346352 9.526146 4.977152 5.927491 18 C 2.543228 6.358945 8.775521 4.072236 5.347594 19 C 8.188872 11.582984 12.242194 7.976692 9.179326 20 C 3.982868 7.642690 9.472003 4.748935 6.060297 21 C 4.699280 8.734432 10.829084 6.071568 7.054013 22 C 6.073835 9.959758 11.624496 6.958510 7.964793 23 C 6.764681 10.225741 11.204228 6.763326 8.012107 24 C 6.297184 9.316385 9.898756 5.606892 7.152312 25 C 4.981850 7.997044 8.962373 4.469021 6.128752 26 C 5.267949 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666052 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931755 2.343705 3.610220 4.799928 4.715111 31 C 5.611384 1.354436 4.068841 3.688089 3.682698 32 H 8.006532 6.919784 6.823512 4.796581 3.125392 33 H 6.777088 3.412553 5.102278 4.320594 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249605 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448626 7.257269 10.605985 6.040930 6.851011 37 H 4.423468 8.746223 11.360577 6.574157 7.303778 38 H 6.770124 10.822092 12.673281 7.979535 8.812561 39 H 7.122447 9.755147 9.735654 5.795084 7.480462 40 H 4.926392 7.377053 7.952546 3.622085 5.632798 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374135 2.555514 4.510065 5.769501 5.444250 44 H 4.150795 2.316420 6.159255 3.361929 2.072212 45 H 3.497249 3.846017 6.772768 2.721228 2.044539 46 H 4.208535 4.651720 5.471337 2.630653 5.189885 47 H 3.463559 4.388917 6.572899 3.945770 5.962625 48 H 4.611350 3.467551 4.882064 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445744 0.000000 9 N 9.194402 11.289745 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975614 0.000000 11 C 2.203547 1.322380 5.676529 11.356733 2.087242 12 C 2.434907 3.603320 3.376462 10.049194 3.473856 13 C 3.298016 4.422622 2.970500 10.011736 4.295824 14 C 4.612069 5.903653 2.477587 10.051341 5.733582 15 C 5.743614 6.945644 3.172186 10.364934 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038445 8.044358 2.306736 7.760533 7.354143 18 C 5.252663 7.378513 1.378669 6.862472 6.560190 19 C 8.261082 10.413478 6.486665 1.163211 9.126813 20 C 5.643303 7.882918 2.462904 5.393125 6.869467 21 C 6.555194 8.806939 3.732656 4.832392 7.736100 22 C 7.280478 9.532271 4.877855 3.510303 8.354849 23 C 7.206991 9.422760 5.089865 2.592216 8.190866 24 C 6.385386 8.562288 4.252122 3.510843 7.373019 25 C 5.552280 7.754834 2.871221 4.833503 6.672321 26 C 4.023632 4.382613 4.427037 11.345406 4.659527 27 C 4.397718 4.502640 5.181925 11.509093 4.787837 28 C 5.483440 5.080329 6.531409 12.822026 5.635266 29 C 6.176052 5.530507 7.208082 13.915278 6.306234 30 C 5.916398 5.428750 6.690540 13.790254 6.208793 31 C 4.909155 4.873855 5.366007 12.571997 5.434678 32 H 2.101058 2.151168 6.370491 9.683298 1.081943 33 H 3.232411 2.149312 6.169844 12.299612 3.147114 34 H 3.262028 5.057132 1.907289 8.163258 4.409810 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908581 8.932507 3.350790 7.717417 8.207705 37 H 6.921929 9.124811 4.073545 5.635898 8.125304 38 H 8.110245 10.341078 5.835949 3.493201 9.152096 39 H 6.645857 8.713509 4.891965 3.494518 7.515392 40 H 5.142837 7.242365 2.525492 5.647383 6.241223 41 H 4.189123 4.576789 4.923737 10.699356 4.595933 42 H 7.123944 6.257383 8.281096 14.916249 7.131928 43 H 6.713327 6.094527 7.452685 14.704771 6.976023 44 H 3.262763 3.955167 4.085977 10.978903 4.118081 45 H 2.525169 4.187267 2.767047 9.223701 3.752562 46 H 5.647805 6.985267 2.990128 9.638217 6.683544 47 H 6.642759 7.932548 3.470412 10.546401 7.752804 48 H 6.086718 6.954831 4.179224 11.326929 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969526 2.522581 1.504341 2.481250 17 C 7.214520 4.789557 4.817721 3.915582 4.672544 18 C 6.681031 4.387793 4.270127 3.670766 4.346688 19 C 10.394255 8.972034 8.928027 8.919939 9.263364 20 C 7.400220 5.369013 5.282797 4.933537 5.478284 21 C 8.386808 6.411875 6.528319 6.146298 6.769061 22 C 9.268947 7.491996 7.594909 7.344597 7.885189 23 C 9.275361 7.683396 7.629003 7.543364 7.934261 24 C 8.393097 6.839705 6.597911 6.599038 6.872926 25 C 7.414612 5.641212 5.342699 5.237066 5.562494 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534612 3.622776 3.664313 28 C 4.416350 4.729797 3.809706 4.770112 4.655285 29 C 4.715291 5.090102 4.354547 5.125932 5.093430 30 C 4.372146 4.400193 3.851721 4.424444 4.634140 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858710 3.601441 4.874309 5.925395 34 H 4.414080 2.665862 1.923668 2.470437 3.065841 35 H 4.906128 2.736190 2.168901 1.093366 2.154239 36 H 8.131667 5.747475 5.877014 4.951740 5.671668 37 H 8.625649 6.564904 6.820663 6.312885 7.046781 38 H 10.104033 8.352745 8.556457 8.275309 8.863568 39 H 8.646001 7.296880 6.939049 7.074734 7.214803 40 H 6.869235 5.155178 4.627077 4.613648 4.791229 41 H 4.047185 3.828713 2.726225 3.862670 3.817602 42 H 5.547982 6.138403 5.438438 6.176504 6.056737 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189652 2.811291 4.223432 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091300 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722659 3.028536 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452350 2.424896 23 C 6.327705 5.206812 4.270269 1.429005 2.800910 24 C 5.545474 4.944578 3.764669 2.452422 2.425324 25 C 4.161931 3.764113 2.486911 3.718375 1.402648 26 C 3.865292 6.247908 5.756145 10.290470 6.763031 27 C 4.872042 7.236138 6.550308 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745299 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967940 12.730929 9.097447 31 C 4.534335 6.862807 6.616149 11.491724 7.770021 32 H 6.777431 7.956290 7.073809 8.928133 7.173429 33 H 5.731555 7.623385 7.225588 11.307036 8.092836 34 H 2.423435 4.173216 3.158106 7.099993 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940735 37 H 4.829007 2.741447 2.729871 4.583054 2.163397 38 H 6.866411 5.069159 4.648098 2.675473 3.408062 39 H 6.187463 5.883542 4.634031 2.675957 3.408616 40 H 3.784475 4.035269 2.687832 4.592447 2.152612 41 H 4.888047 7.130818 6.269246 9.752855 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521811 8.787462 8.671934 13.627275 9.876283 44 H 3.379922 5.139720 5.008930 9.885373 6.130794 45 H 2.556605 3.927207 3.540224 8.132845 4.485807 46 H 2.766990 4.796162 4.187602 8.573784 5.083952 47 H 2.690427 4.482108 4.395359 9.435844 5.582044 48 H 3.436362 5.706855 5.403198 10.241519 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036408 9.077366 9.031162 7.922458 6.712301 27 C 8.698155 9.605354 9.359124 8.136828 7.052822 28 C 10.081405 10.988575 10.717538 9.473058 8.413681 29 C 10.846752 11.853601 11.708625 10.518450 9.377639 30 C 10.332322 11.439326 11.457362 10.361740 9.131695 31 C 8.978967 10.109975 10.189821 9.146879 7.884998 32 H 7.949151 8.401110 8.133670 7.370262 6.859728 33 H 9.105726 10.072893 10.137746 9.239380 8.180797 34 H 5.103181 5.998806 5.846318 4.729879 3.535700 35 H 6.804416 8.074362 8.403194 7.546278 6.171290 36 H 2.932193 4.252800 5.275707 5.288990 4.291953 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159754 3.411009 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247634 9.040203 8.662877 7.388816 6.406135 42 H 11.923819 12.919564 12.745512 11.534629 10.415814 43 H 11.065118 12.224321 12.325103 11.275032 10.012270 44 H 7.095271 8.254010 8.567338 7.791158 6.554789 45 H 5.426138 6.526783 6.825730 6.107339 4.917500 46 H 6.440712 7.428297 7.307528 6.150608 4.920036 47 H 6.779502 7.936286 8.091789 7.127085 5.814729 48 H 7.831962 8.934997 8.935008 7.822205 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627690 5.616320 6.436182 7.197877 7.207476 33 H 3.174481 3.708103 4.121984 4.109858 3.623783 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220694 37 H 8.340706 9.143875 10.514498 11.166422 10.527500 38 H 10.055684 10.629340 12.014927 12.850689 12.390304 39 H 8.144619 8.173960 9.455472 10.593041 10.578332 40 H 5.893422 6.117286 7.455142 8.467779 8.313762 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653423 4.731947 5.436460 5.219785 47 H 4.007329 4.726415 5.637026 5.956953 5.402402 48 H 2.666403 3.192201 3.926339 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471665 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040864 4.990964 0.000000 35 H 2.835396 7.123701 4.775457 3.474625 0.000000 36 H 7.860971 8.761007 8.544509 5.215980 5.207847 37 H 9.150420 8.404495 9.278430 5.631520 6.818153 38 H 11.044718 9.156172 10.910962 7.022285 8.942659 39 H 9.441134 7.424240 9.518233 5.019152 8.084077 40 H 7.126805 6.495390 7.597762 2.752145 5.630500 41 H 3.369654 5.280611 4.270430 3.172605 4.523830 42 H 3.390749 7.979076 4.876939 6.933497 6.066671 43 H 2.136507 7.995573 4.120279 6.556898 4.579148 44 H 2.813147 5.156260 2.673820 3.644905 2.556493 45 H 4.109436 4.603040 3.785242 2.558526 3.022954 46 H 4.246895 7.426854 6.270561 2.645870 3.063030 47 H 4.426082 8.601692 6.839902 3.874083 2.512167 48 H 3.062230 7.887435 5.749511 3.741713 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312221 0.000000 38 H 4.712208 2.456504 0.000000 39 H 6.302923 4.960189 4.306942 0.000000 40 H 4.764161 4.301302 4.959133 2.472259 0.000000 41 H 8.207849 8.804071 10.085914 7.324342 5.425839 42 H 11.096134 12.249471 13.922033 11.567607 9.485611 43 H 9.734720 11.177341 13.144211 11.543635 9.235738 44 H 6.030621 7.107214 9.061282 8.306292 6.113515 45 H 4.832584 5.528710 7.345056 6.678564 4.606710 46 H 5.807082 6.876329 8.453219 6.377301 4.041488 47 H 5.372218 6.965033 8.865002 7.545754 5.158408 48 H 6.703002 8.111941 9.924034 8.087207 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494517 6.390572 6.054328 4.766694 4.410515 47 H 4.896106 6.869989 5.981361 4.904992 4.824704 48 H 3.557334 5.128211 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722067 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669093411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000024 0.000000727 0.000000371 2 9 0.000000333 0.000001108 0.000000655 3 9 -0.000000437 0.000000324 -0.000000120 4 8 -0.000000151 -0.000000036 -0.000000112 5 7 0.000000877 -0.000000248 0.000000399 6 7 0.000000551 -0.000000449 0.000000149 7 7 0.000001187 -0.000000463 0.000000303 8 7 -0.000000108 0.000000011 -0.000000002 9 7 -0.000000379 -0.000002086 -0.000001119 10 6 0.000000958 -0.000000901 0.000000277 11 6 0.000000639 -0.000000198 0.000000546 12 6 0.000000623 0.000000292 0.000000328 13 6 0.000000026 0.000000304 0.000000217 14 6 -0.000000173 0.000000613 0.000000128 15 6 -0.000000685 0.000000853 -0.000000017 16 6 -0.000000224 0.000000439 0.000000190 17 6 0.000000004 0.000000283 0.000000065 18 6 -0.000000088 -0.000000026 -0.000000176 19 6 -0.000000477 -0.000001630 -0.000001074 20 6 -0.000000192 -0.000000461 -0.000000408 21 6 -0.000000033 -0.000000660 -0.000000322 22 6 -0.000000095 -0.000001067 -0.000000507 23 6 -0.000000227 -0.000001347 -0.000000727 24 6 -0.000000456 -0.000001129 -0.000000721 25 6 -0.000000444 -0.000000693 -0.000000548 26 6 0.000000006 0.000000509 0.000000201 27 6 -0.000000225 0.000000323 0.000000050 28 6 -0.000000293 0.000000567 0.000000033 29 6 -0.000000091 0.000000887 0.000000339 30 6 0.000000061 0.000001090 0.000000589 31 6 0.000000086 0.000000923 0.000000419 32 1 0.000001066 -0.000001141 0.000000114 33 1 0.000000940 0.000000222 0.000000620 34 1 -0.000000172 -0.000000130 -0.000000187 35 1 -0.000000028 0.000000952 0.000000399 36 1 -0.000000016 0.000000288 0.000000127 37 1 0.000000124 -0.000000489 -0.000000113 38 1 0.000000009 -0.000001187 -0.000000508 39 1 -0.000000616 -0.000001311 -0.000000954 40 1 -0.000000494 -0.000000604 -0.000000548 41 1 -0.000000343 0.000000042 -0.000000160 42 1 -0.000000156 0.000001043 0.000000365 43 1 0.000000205 0.000001391 0.000000725 44 1 0.000000646 0.000000446 0.000000638 45 1 0.000000538 0.000000060 0.000000299 46 1 -0.000000778 0.000000537 -0.000000225 47 1 -0.000000785 0.000001034 -0.000000017 48 1 -0.000000688 0.000000986 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000041 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= -2.55D-11 DEPred=-1.29D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.35260278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 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0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000026 0.000004 NO Predicted change in Energy=-1.250255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391254 9.345362 -0.041545 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110920 11.214482 5.090748 6 7 0 2.125431 10.941165 5.939229 7 7 0 2.681436 12.650955 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766271 4.199838 11.972366 10 6 0 3.039735 11.827364 5.584468 11 6 0 1.459936 12.231507 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379649 15 6 0 -1.369705 7.119356 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772157 19 6 0 2.981167 4.681889 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110568 6.362936 10.063666 22 6 0 0.820035 5.787093 10.912865 23 6 0 2.016340 5.273745 10.389948 24 6 0 2.265929 5.345727 9.012310 25 6 0 1.325507 5.920977 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302955 9.709537 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884334 6.085032 33 1 0 0.802083 12.631983 3.522958 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210885 8.979394 4.143957 36 1 0 -2.733841 7.070010 8.960848 37 1 0 -1.020663 6.776331 10.485661 38 1 0 0.630854 5.739826 11.979834 39 1 0 3.190893 4.948713 8.607878 40 1 0 1.514014 5.969836 7.105399 41 1 0 1.960967 8.672115 2.421673 42 1 0 0.462184 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087884 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265061 6.519397 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610106 2.852394 0.000000 6 N 5.938579 5.186283 6.195716 3.086688 1.350502 7 N 7.633001 5.326329 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179037 10 C 7.218844 5.844812 6.183275 4.074113 2.083198 11 C 6.596149 4.018794 5.280787 3.826966 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932704 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179311 20 C 3.982868 7.642691 9.472002 4.748935 6.060293 21 C 4.699278 8.734446 10.829094 6.071581 7.054038 22 C 6.073834 9.959768 11.624504 6.958521 7.964811 23 C 6.764682 10.225740 11.204225 6.763324 8.012095 24 C 6.297186 9.316373 9.898741 5.606876 7.152271 25 C 4.981853 7.997032 8.962358 4.469003 6.128711 26 C 5.267952 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844042 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068842 3.688089 3.682702 32 H 8.006538 6.919789 6.823523 4.796576 3.125392 33 H 6.777107 3.412559 5.102256 4.320580 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746249 11.360597 6.574182 7.303829 38 H 6.770122 10.822109 12.673296 7.979552 8.812595 39 H 7.122450 9.755126 9.735628 5.795056 7.480398 40 H 4.926397 7.377030 7.952517 3.622046 5.632727 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374140 2.555514 4.510065 5.769501 5.444255 44 H 4.150811 2.316421 6.159255 3.361929 2.072212 45 H 3.497261 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463547 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445733 0.000000 9 N 9.194379 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356711 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743615 6.945638 3.172190 10.364942 6.792592 16 C 4.717727 6.437403 1.305059 8.894107 5.991221 17 C 6.038448 8.044367 2.306736 7.760535 7.354147 18 C 5.252659 7.378511 1.378669 6.862472 6.560185 19 C 8.261061 10.413450 6.486665 1.163211 9.126784 20 C 5.643294 7.882908 2.462903 5.393126 6.869455 21 C 6.555217 8.806964 3.732660 4.832392 7.736123 22 C 7.280493 9.532288 4.877857 3.510303 8.354864 23 C 7.206973 9.422738 5.089866 2.592215 8.190842 24 C 6.385335 8.562229 4.252119 3.510844 7.372957 25 C 5.552229 7.754778 2.871217 4.833503 6.672263 26 C 4.023640 4.382610 4.427036 11.345403 4.659531 27 C 4.397728 4.502633 5.181923 11.509089 4.787841 28 C 5.483452 5.080324 6.531408 12.822022 5.635272 29 C 6.176062 5.530507 7.208081 13.915275 6.306242 30 C 5.916406 5.428753 6.690540 13.790251 6.208801 31 C 4.909162 4.873857 5.366007 12.571994 5.434685 32 H 2.101058 2.151169 6.370479 9.683260 1.081943 33 H 3.232411 2.149312 6.169839 12.299593 3.147114 34 H 3.262024 5.057118 1.907288 8.163256 4.409800 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932520 3.350790 7.717420 8.207712 37 H 6.921980 9.124870 4.073552 5.635897 8.125359 38 H 8.110278 10.341115 5.835952 3.493201 9.152132 39 H 6.645780 8.713419 4.891960 3.494518 7.515298 40 H 5.142752 7.242274 2.525486 5.647382 6.241129 41 H 4.189133 4.576778 4.923734 10.699352 4.595934 42 H 7.123955 6.257384 8.281095 14.916245 7.131937 43 H 6.713335 6.094534 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223694 3.752560 46 H 5.647806 6.985257 2.990134 9.638227 6.683539 47 H 6.642760 7.932543 3.470415 10.546410 7.752801 48 H 6.086723 6.954826 4.179228 11.326937 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214531 4.789567 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394235 8.972027 8.928024 8.919940 9.263371 20 C 7.400214 5.369014 5.282797 4.933538 5.478286 21 C 8.386834 6.411899 6.528333 6.146302 6.769059 22 C 9.268965 7.492013 7.594919 7.344601 7.885188 23 C 9.275346 7.683392 7.629001 7.543365 7.934267 24 C 8.393049 6.839679 6.597896 6.599035 6.872938 25 C 7.414567 5.641185 5.342683 5.237063 5.562506 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601433 4.874307 5.925387 34 H 4.414068 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747487 5.877017 4.951739 5.671662 37 H 8.625705 6.564948 6.820689 6.312893 7.046775 38 H 10.104069 8.352774 8.556474 8.275314 8.863564 39 H 8.645927 7.296838 6.939024 7.074729 7.214819 40 H 6.869158 5.155128 4.627045 4.613642 4.791249 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491721 7.770021 32 H 6.777426 7.956292 7.073801 8.928098 7.173414 33 H 5.731558 7.623400 7.225591 11.307019 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675958 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139734 5.008937 9.885368 6.130797 45 H 2.556608 3.927219 3.540230 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083956 47 H 2.690426 4.482099 4.395358 9.435851 5.582045 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077376 9.031161 7.922444 6.712286 27 C 8.698166 9.605363 9.359122 8.136813 7.052806 28 C 10.081416 10.988584 10.717536 9.473043 8.413666 29 C 10.846764 11.853611 11.708623 10.518436 9.377625 30 C 10.332334 11.439336 11.457360 10.361727 9.131682 31 C 8.978980 10.109985 10.189819 9.146866 7.884985 32 H 7.949173 8.401123 8.133640 7.370192 6.859663 33 H 9.105753 10.072912 10.137734 9.239338 8.180756 34 H 5.103193 5.998816 5.846317 4.729865 3.535683 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247644 9.040211 8.662874 7.388800 6.406118 42 H 11.923830 12.919573 12.745510 11.534616 10.415800 43 H 11.065131 12.224331 12.325102 11.275020 10.012258 44 H 7.095295 8.254028 8.567335 7.791136 6.554767 45 H 5.426164 6.526802 6.825726 6.107314 4.917472 46 H 6.440710 7.428298 7.307536 6.150624 4.920052 47 H 6.779492 7.936280 8.091795 7.127103 5.814748 48 H 7.831961 8.934998 8.935015 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616327 6.436192 7.197888 7.207486 33 H 3.174469 3.708084 4.121965 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340730 9.143897 10.514520 11.166444 10.527524 38 H 10.055701 10.629356 12.014944 12.850705 12.390321 39 H 8.144595 8.173934 9.455447 10.593017 10.578309 40 H 5.893393 6.117255 7.455114 8.467753 8.313737 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436455 5.219781 47 H 4.007327 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040855 4.990952 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860975 8.761010 8.544527 5.215982 5.207847 37 H 9.150444 8.404550 9.278486 5.631542 6.818162 38 H 11.044735 9.156207 10.910999 7.022300 8.942664 39 H 9.441111 7.424134 9.518165 5.019128 8.084070 40 H 7.126779 6.495289 7.597693 2.752106 5.630493 41 H 3.369654 5.280616 4.270409 3.172604 4.523829 42 H 3.390749 7.979088 4.876926 6.933497 6.066673 43 H 2.136507 7.995583 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426850 6.270548 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312203 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804092 10.085929 7.324314 5.425806 42 H 11.096136 12.249493 13.922050 11.567584 9.485586 43 H 9.734724 11.177366 13.144228 11.543614 9.235715 44 H 6.030636 7.107259 9.061312 8.306255 6.113473 45 H 4.832596 5.528759 7.345087 6.678523 4.606660 46 H 5.807077 6.876322 8.453216 6.377322 4.041514 47 H 5.372208 6.965013 8.864989 7.545781 5.158441 48 H 6.702997 8.111937 9.924033 8.087222 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672055840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2996 944. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3054 2486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000006 0.000000734 0.000000257 2 9 0.000000310 0.000001099 0.000000684 3 9 -0.000000460 0.000000349 -0.000000121 4 8 -0.000000168 -0.000000054 -0.000000101 5 7 0.000000639 -0.000000014 0.000000321 6 7 0.000000879 -0.000000696 0.000000164 7 7 0.000000922 -0.000000478 0.000000393 8 7 -0.000000293 0.000000088 -0.000000094 9 7 -0.000000419 -0.000002052 -0.000001154 10 6 0.000000931 -0.000000789 0.000000265 11 6 0.000001061 -0.000000130 0.000000426 12 6 0.000000411 0.000000097 0.000000417 13 6 0.000000066 0.000000369 0.000000108 14 6 -0.000000198 0.000000683 0.000000208 15 6 -0.000000607 0.000000781 -0.000000034 16 6 -0.000000056 0.000000475 0.000000062 17 6 -0.000000006 0.000000264 0.000000145 18 6 -0.000000143 -0.000000069 -0.000000075 19 6 -0.000000330 -0.000001756 -0.000000940 20 6 -0.000000204 -0.000000486 -0.000000265 21 6 -0.000000017 -0.000000639 -0.000000305 22 6 -0.000000076 -0.000001042 -0.000000526 23 6 -0.000000372 -0.000001258 -0.000000769 24 6 -0.000000461 -0.000001149 -0.000000801 25 6 -0.000000367 -0.000000771 -0.000000538 26 6 -0.000000035 0.000000540 0.000000226 27 6 -0.000000230 0.000000362 0.000000010 28 6 -0.000000232 0.000000489 0.000000125 29 6 -0.000000136 0.000000919 0.000000311 30 6 0.000000083 0.000001106 0.000000485 31 6 0.000000159 0.000000890 0.000000533 32 1 0.000001018 -0.000001125 0.000000104 33 1 0.000000929 0.000000165 0.000000652 34 1 -0.000000165 -0.000000143 -0.000000141 35 1 -0.000000043 0.000000930 0.000000388 36 1 0.000000047 0.000000273 0.000000156 37 1 0.000000125 -0.000000436 -0.000000129 38 1 0.000000034 -0.000001172 -0.000000511 39 1 -0.000000626 -0.000001340 -0.000000945 40 1 -0.000000531 -0.000000606 -0.000000593 41 1 -0.000000334 0.000000057 -0.000000196 42 1 -0.000000156 0.000001042 0.000000362 43 1 0.000000194 0.000001393 0.000000730 44 1 0.000000653 0.000000475 0.000000549 45 1 0.000000528 0.000000045 0.000000368 46 1 -0.000000823 0.000000542 -0.000000246 47 1 -0.000000803 0.000001042 -0.000000007 48 1 -0.000000691 0.000000998 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000608 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 0.000000026 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= 2.18D-11 DEPred=-1.25D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.27825508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14391 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55477 0.00000 0.00000 0.00001 0.00001 -1.55477 D15 2.58224 0.00000 0.00000 0.00001 0.00001 2.58225 D16 0.54376 0.00000 0.00000 0.00001 0.00001 0.54377 D17 1.55440 -0.00000 0.00000 0.00001 0.00001 1.55441 D18 -0.59177 0.00000 0.00000 0.00001 0.00001 -0.59176 D19 -2.63025 0.00000 0.00000 0.00001 0.00001 -2.63024 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92937 0.00000 0.00000 0.00000 0.00000 0.92938 D31 3.04389 0.00000 0.00000 0.00000 0.00000 3.04390 D32 -1.12514 0.00000 0.00000 0.00000 0.00000 -1.12513 D33 3.05776 0.00000 0.00000 0.00000 0.00000 3.05776 D34 -1.11090 0.00000 0.00000 0.00000 0.00000 -1.11090 D35 1.00325 -0.00000 0.00000 0.00000 0.00000 1.00325 D36 -1.13861 0.00000 0.00000 0.00000 0.00000 -1.13861 D37 0.97591 -0.00000 0.00000 0.00000 0.00000 0.97591 D38 3.09006 -0.00000 0.00000 0.00000 0.00000 3.09007 D39 -1.05801 -0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11581 -0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02640 -0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08106 0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D49 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D50 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 D51 -1.05709 0.00000 0.00000 0.00000 0.00000 -1.05709 D52 -2.10966 -0.00000 0.00000 -0.00000 -0.00000 -2.10966 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00836 0.00000 0.00000 0.00000 0.00000 1.00836 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05346 -0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08733 0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36270 -0.00000 0.00000 -0.00001 -0.00001 2.36269 D64 -0.80738 -0.00000 0.00000 -0.00000 -0.00000 -0.80738 D65 -1.76928 -0.00000 0.00000 -0.00001 -0.00001 -1.76929 D66 1.34383 -0.00000 0.00000 -0.00000 -0.00000 1.34382 D67 0.30239 -0.00000 0.00000 -0.00001 -0.00001 0.30238 D68 -2.86769 -0.00000 0.00000 -0.00000 -0.00000 -2.86769 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02273 D73 2.86930 -0.00000 0.00000 -0.00002 -0.00002 2.86928 D74 -0.27339 -0.00000 0.00000 -0.00002 -0.00002 -0.27340 D75 -0.28805 -0.00000 0.00000 -0.00002 -0.00002 -0.28807 D76 2.85246 -0.00000 0.00000 -0.00002 -0.00002 2.85244 D77 3.13056 -0.00000 0.00000 -0.00000 -0.00000 3.13056 D78 -0.02961 -0.00000 0.00000 -0.00000 -0.00000 -0.02961 D79 -0.00996 0.00000 0.00000 -0.00000 -0.00000 -0.00996 D80 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D81 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D82 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D83 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 -0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.232309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699205 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391260 9.345369 -0.041543 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110914 11.214486 5.090747 6 7 0 2.125431 10.941171 5.939222 7 7 0 2.681420 12.650973 4.565656 8 7 0 -0.489313 7.380102 6.492297 9 7 0 3.766263 4.199822 11.972365 10 6 0 3.039727 11.827378 5.584465 11 6 0 1.459922 12.231518 4.281597 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344482 4.379648 15 6 0 -1.369697 7.119351 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183642 7.277663 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681877 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110557 6.362957 10.063669 22 6 0 0.820045 5.787111 10.912868 23 6 0 2.016337 5.273737 10.389947 24 6 0 2.265915 5.345697 9.012307 25 6 0 1.325496 5.920951 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974577 28 6 0 1.302959 9.709541 0.659564 29 6 0 0.339078 10.493225 0.044144 30 6 0 -0.779464 10.860587 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997221 11.884351 6.085026 33 1 0 0.802064 12.631994 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979389 4.143954 36 1 0 -2.733836 7.070018 8.960851 37 1 0 -1.020641 6.776373 10.485666 38 1 0 0.630872 5.739861 11.979839 39 1 0 3.190870 4.948662 8.607872 40 1 0 1.513994 5.969793 7.105393 41 1 0 1.960973 8.672120 2.421674 42 1 0 0.462187 10.806227 -0.986530 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941692 11.087879 4.836112 45 1 0 -0.251798 10.115164 6.146514 46 1 0 -0.489970 6.497024 3.635542 47 1 0 -2.265052 6.519392 3.637531 48 1 0 -1.371433 7.427334 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884315 5.610105 2.852397 0.000000 6 N 5.938577 5.186279 6.195708 3.086687 1.350502 7 N 7.632993 5.326324 5.677806 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141585 9.011318 10.179050 10 C 7.218841 5.844808 6.183271 4.074117 2.083198 11 C 6.596140 4.018789 5.280794 3.826974 1.345691 12 C 4.088691 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526146 4.977153 5.927495 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179323 20 C 3.982868 7.642690 9.472004 4.748936 6.060297 21 C 4.699279 8.734438 10.829089 6.071575 7.054026 22 C 6.073834 9.959763 11.624501 6.958516 7.964804 23 C 6.764681 10.225741 11.204229 6.763326 8.012105 24 C 6.297185 9.316380 9.898751 5.606886 7.152297 25 C 4.981851 7.997039 8.962367 4.469014 6.128736 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155982 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006536 6.919785 6.823517 4.796580 3.125392 33 H 6.777095 3.412554 5.102272 4.320589 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040931 6.851017 37 H 4.423467 8.746234 11.360587 6.574168 7.303803 38 H 6.770123 10.822100 12.673289 7.979544 8.812579 39 H 7.122448 9.755139 9.735645 5.795073 7.480437 40 H 4.926394 7.377043 7.952534 3.622068 5.632769 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374136 2.555514 4.510065 5.769501 5.444251 44 H 4.150801 2.316419 6.159256 3.361929 2.072212 45 H 3.497254 3.846016 6.772768 2.721228 2.044539 46 H 4.208532 4.651719 5.471334 2.630653 5.189884 47 H 3.463554 4.388917 6.572897 3.945770 5.962625 48 H 4.611347 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452414 6.445741 0.000000 9 N 9.194397 11.289738 7.632513 0.000000 10 C 1.321800 1.358184 5.749483 9.975607 0.000000 11 C 2.203547 1.322380 5.676526 11.356728 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970500 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172187 10.364936 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991223 17 C 6.038448 8.044363 2.306736 7.760534 7.354147 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261077 10.413471 6.486665 1.163211 9.126806 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555207 8.806953 3.732658 4.832392 7.736114 22 C 7.280489 9.532283 4.877856 3.510303 8.354861 23 C 7.206987 9.422755 5.089865 2.592215 8.190861 24 C 6.385367 8.562267 4.252121 3.510843 7.372997 25 C 5.552261 7.754813 2.871219 4.833503 6.672300 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635268 29 C 6.176055 5.530507 7.208082 13.915278 6.306237 30 C 5.916400 5.428750 6.690540 13.790254 6.208795 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151169 6.370488 9.683289 1.081943 33 H 3.232411 2.149312 6.169842 12.299608 3.147114 34 H 3.262027 5.057128 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932514 3.350790 7.717418 8.207710 37 H 6.921955 9.124840 4.073548 5.635898 8.125332 38 H 8.110264 10.341099 5.835950 3.493201 9.152117 39 H 6.645827 8.713475 4.891963 3.494518 7.515355 40 H 5.142802 7.242328 2.525490 5.647383 6.241185 41 H 4.189127 4.576786 4.923737 10.699356 4.595934 42 H 7.123948 6.257383 8.281096 14.916249 7.131931 43 H 6.713329 6.094529 7.452685 14.704771 6.976026 44 H 3.262762 3.955168 4.085977 10.978902 4.118081 45 H 2.525168 4.187267 2.767046 9.223700 3.752561 46 H 5.647805 6.985264 2.990130 9.638220 6.683542 47 H 6.642760 7.932546 3.470413 10.546404 7.752803 48 H 6.086720 6.954829 4.179226 11.326931 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214525 4.789562 4.817723 3.915582 4.672542 18 C 6.681032 4.387795 4.270129 3.670766 4.346688 19 C 10.394250 8.972032 8.928027 8.919939 9.263367 20 C 7.400219 5.369015 5.282798 4.933538 5.478284 21 C 8.386821 6.411887 6.528326 6.146300 6.769060 22 C 9.268958 7.492005 7.594914 7.344599 7.885188 23 C 9.275358 7.683396 7.629003 7.543365 7.934263 24 C 8.393079 6.839695 6.597905 6.599037 6.872930 25 C 7.414595 5.641201 5.342693 5.237064 5.562499 26 C 3.319224 2.518462 1.525002 2.538021 2.997936 27 C 3.752184 3.588007 2.534612 3.622775 3.664312 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093429 30 C 4.372146 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414076 2.665862 1.923668 2.470437 3.065842 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131673 5.747480 5.877015 4.951739 5.671665 37 H 8.625676 6.564924 6.820675 6.312889 7.046778 38 H 10.104052 8.352759 8.556465 8.275312 8.863565 39 H 8.645972 7.296863 6.939039 7.074732 7.214809 40 H 6.869204 5.155157 4.627064 4.613645 4.791237 41 H 4.047182 3.828714 2.726224 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875443 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956293 7.073809 8.928125 7.173427 33 H 5.731556 7.623391 7.225590 11.307032 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139726 5.008933 9.885372 6.130795 45 H 2.556606 3.927212 3.540227 8.132844 4.485808 46 H 2.766990 4.796160 4.187602 8.573787 5.083954 47 H 2.690426 4.482104 4.395358 9.435846 5.582044 48 H 3.436362 5.706853 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036414 9.077371 9.031163 7.922452 6.712295 27 C 8.698161 9.605359 9.359124 8.136823 7.052816 28 C 10.081411 10.988581 10.717538 9.473053 8.413676 29 C 10.846758 11.853607 11.708625 10.518445 9.377634 30 C 10.332328 11.439331 11.457362 10.361735 9.131690 31 C 8.978973 10.109980 10.189821 9.146873 7.884993 32 H 7.949166 8.401122 8.133663 7.370237 6.859704 33 H 9.105740 10.072904 10.137744 9.239364 8.180781 34 H 5.103187 5.998811 5.846318 4.729874 3.535693 35 H 6.804418 8.074364 8.403194 7.546276 6.171289 36 H 2.932190 4.252798 5.275708 5.288993 4.291956 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247639 9.040208 8.662878 7.388810 6.406129 42 H 11.923824 12.919569 12.745512 11.534625 10.415809 43 H 11.065124 12.224326 12.325103 11.275027 10.012265 44 H 7.095282 8.254018 8.567338 7.791149 6.554780 45 H 5.426150 6.526792 6.825730 6.107329 4.917489 46 H 6.440710 7.428296 7.307530 6.150614 4.920042 47 H 6.779496 7.936283 8.091791 7.127092 5.814737 48 H 7.831961 8.934996 8.935010 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197881 7.207479 33 H 3.174476 3.708097 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340717 9.143885 10.514508 11.166432 10.527511 38 H 10.055692 10.629348 12.014936 12.850697 12.390312 39 H 8.144610 8.173950 9.455463 10.593032 10.578323 40 H 5.893410 6.117273 7.455130 8.467769 8.313751 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731945 5.436458 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040862 4.990960 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761011 8.544516 5.215982 5.207847 37 H 9.150431 8.404524 9.278456 5.631530 6.818157 38 H 11.044726 9.156194 10.910981 7.022293 8.942662 39 H 9.441125 7.424199 9.518207 5.019142 8.084074 40 H 7.126794 6.495350 7.597734 2.752128 5.630497 41 H 3.369654 5.280614 4.270424 3.172605 4.523829 42 H 3.390749 7.979080 4.876935 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558526 3.022953 46 H 4.246894 7.426853 6.270557 2.645871 3.063030 47 H 4.426082 8.601691 6.839900 3.874084 2.512167 48 H 3.062229 7.887435 5.749508 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712205 2.456503 0.000000 39 H 6.302927 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804081 10.085922 7.324331 5.425826 42 H 11.096135 12.249481 13.922042 11.567598 9.485601 43 H 9.734721 11.177352 13.144219 11.543627 9.235728 44 H 6.030627 7.107234 9.061296 8.306277 6.113497 45 H 4.832589 5.528733 7.345071 6.678547 4.606689 46 H 5.807080 6.876326 8.453217 6.377309 4.041499 47 H 5.372213 6.965024 8.864996 7.545765 5.158422 48 H 6.703000 8.111939 9.924033 8.087213 5.702657 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390570 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981361 4.904993 4.824704 48 H 3.557333 5.128209 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669479367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3293 1983. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000005 0.000000718 0.000000341 2 9 0.000000318 0.000001113 0.000000664 3 9 -0.000000452 0.000000333 -0.000000116 4 8 -0.000000135 -0.000000039 -0.000000129 5 7 0.000000743 -0.000000216 0.000000331 6 7 0.000000703 -0.000000513 0.000000222 7 7 0.000001085 -0.000000531 0.000000357 8 7 -0.000000138 0.000000052 -0.000000099 9 7 -0.000000378 -0.000002080 -0.000001119 10 6 0.000000956 -0.000000822 0.000000226 11 6 0.000000849 -0.000000100 0.000000524 12 6 0.000000520 0.000000206 0.000000350 13 6 0.000000018 0.000000318 0.000000193 14 6 -0.000000181 0.000000651 0.000000170 15 6 -0.000000660 0.000000828 -0.000000014 16 6 -0.000000186 0.000000433 0.000000152 17 6 -0.000000053 0.000000282 0.000000087 18 6 -0.000000136 -0.000000028 -0.000000125 19 6 -0.000000551 -0.000001597 -0.000001139 20 6 -0.000000189 -0.000000472 -0.000000364 21 6 -0.000000036 -0.000000669 -0.000000251 22 6 -0.000000002 -0.000001107 -0.000000552 23 6 -0.000000221 -0.000001347 -0.000000698 24 6 -0.000000464 -0.000001140 -0.000000636 25 6 -0.000000362 -0.000000736 -0.000000560 26 6 -0.000000008 0.000000519 0.000000228 27 6 -0.000000215 0.000000329 0.000000029 28 6 -0.000000270 0.000000545 0.000000055 29 6 -0.000000108 0.000000899 0.000000339 30 6 0.000000078 0.000001092 0.000000547 31 6 0.000000099 0.000000918 0.000000444 32 1 0.000001036 -0.000001144 0.000000104 33 1 0.000000920 0.000000198 0.000000618 34 1 -0.000000165 -0.000000140 -0.000000164 35 1 -0.000000034 0.000000942 0.000000396 36 1 0.000000009 0.000000286 0.000000133 37 1 0.000000114 -0.000000473 -0.000000125 38 1 0.000000002 -0.000001179 -0.000000524 39 1 -0.000000632 -0.000001302 -0.000000961 40 1 -0.000000510 -0.000000591 -0.000000577 41 1 -0.000000334 0.000000041 -0.000000168 42 1 -0.000000156 0.000001041 0.000000369 43 1 0.000000204 0.000001390 0.000000731 44 1 0.000000643 0.000000466 0.000000607 45 1 0.000000545 0.000000055 0.000000324 46 1 -0.000000791 0.000000539 -0.000000231 47 1 -0.000000790 0.000001040 -0.000000013 48 1 -0.000000689 0.000000993 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000608 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 0.000000033 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= 8.32D-11 DEPred=-4.23D-12 R=-1.97D+01 Trust test=-1.97D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.33900837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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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=-8.994006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979444 6.699205 2 9 0 -1.993399 10.817138 2.790044 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083783 8.428268 4.480475 5 7 0 1.110922 11.214482 5.090746 6 7 0 2.125434 10.941166 5.939227 7 7 0 2.681441 12.650952 4.565648 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766271 4.199840 11.972367 10 6 0 3.039739 11.827363 5.584465 11 6 0 1.459940 12.231505 4.281590 12 6 0 -0.109707 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352520 8.344488 4.379651 15 6 0 -1.369707 7.119358 3.455902 16 6 0 -1.475291 7.895661 5.810218 17 6 0 -2.183646 7.277656 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981167 4.681891 11.262228 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110575 6.362923 10.063665 22 6 0 0.820029 5.787081 10.912864 23 6 0 2.016340 5.273746 10.389949 24 6 0 2.265935 5.345741 9.012313 25 6 0 1.325513 5.920990 8.171961 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188308 9.284858 1.974576 28 6 0 1.302953 9.709535 0.659561 29 6 0 0.339074 10.493222 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997231 11.884332 6.085029 33 1 0 0.802087 12.631980 3.522954 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979397 4.143959 36 1 0 -2.733842 7.070007 8.960848 37 1 0 -1.020675 6.776307 10.485660 38 1 0 0.630843 5.739803 11.979831 39 1 0 3.190904 4.948737 8.607882 40 1 0 1.514025 5.969858 7.105403 41 1 0 1.960965 8.672113 2.421672 42 1 0 0.462182 10.806224 -0.986532 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941685 11.087885 4.836113 45 1 0 -0.251795 10.115167 6.146514 46 1 0 -0.489981 6.497028 3.635540 47 1 0 -2.265064 6.519400 3.637535 48 1 0 -1.371445 7.427341 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446987 3.884318 5.610106 2.852394 0.000000 6 N 5.938583 5.186283 6.195718 3.086689 1.350502 7 N 7.633005 5.326328 5.677799 4.515620 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179037 10 C 7.218849 5.844812 6.183275 4.074113 2.083198 11 C 6.596153 4.018793 5.280785 3.826965 1.345691 12 C 4.088702 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715542 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268573 17 C 1.714640 6.346359 9.526145 4.977155 5.927503 18 C 2.543228 6.358949 8.775520 4.072238 5.347597 19 C 8.188873 11.582981 12.242191 7.976690 9.179310 20 C 3.982869 7.642692 9.472002 4.748936 6.060295 21 C 4.699278 8.734450 10.829098 6.071586 7.054048 22 C 6.073834 9.959772 11.624508 6.958525 7.964820 23 C 6.764682 10.225740 11.204226 6.763325 8.012095 24 C 6.297187 9.316370 9.898738 5.606872 7.152263 25 C 4.981853 7.997029 8.962354 4.468998 6.128702 26 C 5.267953 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624380 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611390 1.354436 4.068842 3.688089 3.682702 32 H 8.006542 6.919789 6.823524 4.796577 3.125392 33 H 6.777111 3.412558 5.102253 4.320578 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040934 6.851027 37 H 4.423466 8.746257 11.360604 6.574190 7.303848 38 H 6.770122 10.822115 12.673302 7.979558 8.812609 39 H 7.122451 9.755120 9.735622 5.795049 7.480383 40 H 4.926398 7.377023 7.952509 3.622035 5.632709 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444254 44 H 4.150815 2.316420 6.159255 3.361929 2.072212 45 H 3.497266 3.846016 6.772769 2.721229 2.044538 46 H 4.208526 4.651718 5.471329 2.630653 5.189883 47 H 3.463543 4.388917 6.572895 3.945770 5.962625 48 H 4.611341 3.467548 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445733 0.000000 9 N 9.194379 11.289714 7.632513 0.000000 10 C 1.321800 1.358184 5.749475 9.975583 0.000000 11 C 2.203547 1.322380 5.676521 11.356710 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298019 4.422616 2.970499 10.011733 4.295823 14 C 4.612069 5.903649 2.477587 10.051342 5.733580 15 C 5.743616 6.945637 3.172191 10.364943 6.792592 16 C 4.717729 6.437404 1.305059 8.894107 5.991222 17 C 6.038453 8.044371 2.306736 7.760535 7.354152 18 C 5.252662 7.378513 1.378669 6.862472 6.560188 19 C 8.261061 10.413450 6.486665 1.163211 9.126784 20 C 5.643296 7.882910 2.462904 5.393126 6.869457 21 C 6.555229 8.806977 3.732661 4.832392 7.736136 22 C 7.280504 9.532299 4.877858 3.510302 8.354876 23 C 7.206974 9.422738 5.089866 2.592215 8.190843 24 C 6.385325 8.562218 4.252119 3.510843 7.372946 25 C 5.552219 7.754767 2.871216 4.833503 6.672251 26 C 4.023641 4.382609 4.427036 11.345403 4.659531 27 C 4.397729 4.502631 5.181923 11.509090 4.787842 28 C 5.483454 5.080323 6.531408 12.822022 5.635273 29 C 6.176063 5.530506 7.208081 13.915275 6.306242 30 C 5.916407 5.428752 6.690540 13.790251 6.208800 31 C 4.909162 4.873856 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370479 9.683260 1.081943 33 H 3.232411 2.149312 6.169838 12.299592 3.147114 34 H 3.262024 5.057117 1.907288 8.163256 4.409800 35 H 5.086765 6.131312 3.322083 10.947809 6.144511 36 H 6.908590 8.932525 3.350790 7.717421 8.207717 37 H 6.922001 9.124891 4.073554 5.635897 8.125382 38 H 8.110294 10.341133 5.835953 3.493201 9.152151 39 H 6.645762 8.713399 4.891959 3.494518 7.515277 40 H 5.142731 7.242253 2.525484 5.647382 6.241107 41 H 4.189135 4.576776 4.923735 10.699352 4.595935 42 H 7.123956 6.257382 8.281095 14.916245 7.131937 43 H 6.713335 6.094532 7.452685 14.704768 6.976031 44 H 3.262761 3.955170 4.085977 10.978896 4.118082 45 H 2.525165 4.187268 2.767045 9.223694 3.752560 46 H 5.647807 6.985255 2.990135 9.638228 6.683539 47 H 6.642761 7.932542 3.470416 10.546411 7.752802 48 H 6.086724 6.954825 4.179229 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214535 4.789571 4.817726 3.915581 4.672537 18 C 6.681034 4.387799 4.270130 3.670766 4.346688 19 C 10.394234 8.972027 8.928024 8.919940 9.263372 20 C 7.400216 5.369015 5.282798 4.933538 5.478286 21 C 8.386845 6.411907 6.528337 6.146304 6.769058 22 C 9.268974 7.492020 7.594923 7.344602 7.885188 23 C 9.275346 7.683392 7.629002 7.543365 7.934268 24 C 8.393040 6.839673 6.597892 6.599035 6.872940 25 C 7.414557 5.641178 5.342679 5.237062 5.562509 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715286 5.090103 4.354547 5.125932 5.093426 30 C 4.372145 4.400193 3.851721 4.424444 4.634137 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601432 4.874305 5.925385 34 H 4.414067 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131686 5.747490 5.877019 4.951739 5.671660 37 H 8.625724 6.564962 6.820697 6.312896 7.046772 38 H 10.104084 8.352784 8.556480 8.275316 8.863563 39 H 8.645910 7.296827 6.939017 7.074728 7.214823 40 H 6.869139 5.155114 4.627036 4.613640 4.791254 41 H 4.047171 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056733 43 H 5.013517 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178995 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777427 7.956296 7.073804 8.928098 7.173417 33 H 5.731558 7.623404 7.225593 11.307018 8.092835 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379929 5.139737 5.008938 9.885367 6.130798 45 H 2.556609 3.927223 3.540232 8.132838 4.485809 46 H 2.766990 4.796157 4.187603 8.573794 5.083957 47 H 2.690425 4.482097 4.395357 9.435852 5.582045 48 H 3.436361 5.706849 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077380 9.031161 7.922440 6.712282 27 C 8.698171 9.605367 9.359122 8.136810 7.052802 28 C 10.081420 10.988588 10.717536 9.473040 8.413663 29 C 10.846768 11.853615 11.708623 10.518433 9.377622 30 C 10.332338 11.439340 11.457361 10.361724 9.131678 31 C 8.978985 10.109989 10.189820 9.146862 7.884981 32 H 7.949187 8.401136 8.133641 7.370180 6.859651 33 H 9.105764 10.072921 10.137734 9.239329 8.180747 34 H 5.103197 5.998819 5.846317 4.729862 3.535678 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932185 4.252796 5.275711 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247648 9.040215 8.662875 7.388796 6.406114 42 H 11.923834 12.919577 12.745510 11.534613 10.415797 43 H 11.065135 12.224334 12.325102 11.275017 10.012255 44 H 7.095303 8.254034 8.567335 7.791130 6.554760 45 H 5.426173 6.526809 6.825726 6.107307 4.917465 46 H 6.440709 7.428297 7.307538 6.150628 4.920056 47 H 6.779488 7.936277 8.091796 7.127107 5.814753 48 H 7.831960 8.934997 8.935016 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616328 6.436193 7.197889 7.207486 33 H 3.174466 3.708081 4.121961 4.109841 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340738 9.143905 10.514527 11.166452 10.527532 38 H 10.055707 10.629362 12.014949 12.850711 12.390326 39 H 8.144588 8.173928 9.455441 10.593011 10.578303 40 H 5.893384 6.117246 7.455106 8.467746 8.313730 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637023 5.956951 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040855 4.990950 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860976 8.761016 8.544532 5.215984 5.207847 37 H 9.150452 8.404573 9.278504 5.631549 6.818165 38 H 11.044741 9.156228 10.911013 7.022306 8.942666 39 H 9.441105 7.424112 9.518149 5.019121 8.084068 40 H 7.126772 6.495266 7.597675 2.752094 5.630491 41 H 3.369654 5.280617 4.270406 3.172604 4.523829 42 H 3.390749 7.979088 4.876923 6.933497 6.066672 43 H 2.136507 7.995583 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022951 46 H 4.246891 7.426851 6.270546 2.645874 3.063030 47 H 4.426081 8.601689 6.839896 3.874086 2.512168 48 H 3.062227 7.887436 5.749499 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312197 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306941 0.000000 40 H 4.764177 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804099 10.085935 7.324307 5.425797 42 H 11.096136 12.249501 13.922055 11.567577 9.485579 43 H 9.734725 11.177373 13.144234 11.543608 9.235708 44 H 6.030639 7.107273 9.061321 8.306244 6.113460 45 H 4.832601 5.528775 7.345097 6.678512 4.606645 46 H 5.807075 6.876320 8.453214 6.377328 4.041521 47 H 5.372204 6.965007 8.864985 7.545788 5.158451 48 H 6.702995 8.111936 9.924032 8.087225 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410516 47 H 4.896102 6.869987 5.981360 4.904995 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671743495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000016 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2144 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2960 930. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000032 0.000000735 0.000000280 2 9 0.000000306 0.000001100 0.000000688 3 9 -0.000000459 0.000000349 -0.000000120 4 8 -0.000000152 -0.000000060 -0.000000096 5 7 0.000000634 -0.000000121 0.000000379 6 7 0.000000819 -0.000000647 0.000000103 7 7 0.000001045 -0.000000491 0.000000471 8 7 -0.000000291 0.000000100 -0.000000129 9 7 -0.000000450 -0.000002031 -0.000001184 10 6 0.000000938 -0.000000745 0.000000219 11 6 0.000001005 -0.000000153 0.000000455 12 6 0.000000444 0.000000144 0.000000423 13 6 0.000000036 0.000000357 0.000000115 14 6 -0.000000196 0.000000700 0.000000208 15 6 -0.000000612 0.000000785 -0.000000032 16 6 0.000000011 0.000000432 0.000000114 17 6 -0.000000042 0.000000265 0.000000145 18 6 -0.000000146 -0.000000052 -0.000000113 19 6 -0.000000231 -0.000001817 -0.000000849 20 6 -0.000000183 -0.000000500 -0.000000240 21 6 -0.000000060 -0.000000617 -0.000000334 22 6 -0.000000129 -0.000001021 -0.000000513 23 6 -0.000000363 -0.000001265 -0.000000772 24 6 -0.000000457 -0.000001141 -0.000000856 25 6 -0.000000394 -0.000000749 -0.000000578 26 6 -0.000000057 0.000000549 0.000000228 27 6 -0.000000223 0.000000360 0.000000006 28 6 -0.000000233 0.000000497 0.000000117 29 6 -0.000000144 0.000000922 0.000000319 30 6 0.000000093 0.000001100 0.000000485 31 6 0.000000171 0.000000884 0.000000520 32 1 0.000001011 -0.000001129 0.000000102 33 1 0.000000894 0.000000187 0.000000611 34 1 -0.000000172 -0.000000141 -0.000000145 35 1 -0.000000044 0.000000930 0.000000384 36 1 0.000000056 0.000000279 0.000000147 37 1 0.000000142 -0.000000438 -0.000000133 38 1 0.000000035 -0.000001169 -0.000000483 39 1 -0.000000609 -0.000001354 -0.000000951 40 1 -0.000000537 -0.000000612 -0.000000576 41 1 -0.000000330 0.000000054 -0.000000194 42 1 -0.000000155 0.000001041 0.000000364 43 1 0.000000194 0.000001390 0.000000732 44 1 0.000000650 0.000000472 0.000000547 45 1 0.000000533 0.000000045 0.000000350 46 1 -0.000000819 0.000000540 -0.000000245 47 1 -0.000000803 0.000001041 -0.000000008 48 1 -0.000000691 0.000000997 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000608 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 0.000000029 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= -9.37D-11 DEPred=-8.99D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.67721764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 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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 0.000018 0.000004 NO Predicted change in Energy=-6.178311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083786 8.428270 4.480476 5 7 0 1.110916 11.214485 5.090747 6 7 0 2.125432 10.941169 5.939224 7 7 0 2.681425 12.650969 4.565656 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766265 4.199826 11.972366 10 6 0 3.039730 11.827375 5.584466 11 6 0 1.459926 12.231516 4.281596 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344484 4.379648 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063668 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016338 5.273739 10.389948 24 6 0 2.265919 5.345705 9.012308 25 6 0 1.325499 5.920958 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884347 6.085028 33 1 0 0.802069 12.631992 3.522964 34 1 0 0.898580 7.980670 5.330049 35 1 0 -2.210883 8.979390 4.143955 36 1 0 -2.733838 7.070015 8.960850 37 1 0 -1.020647 6.776362 10.485665 38 1 0 0.630867 5.739851 11.979838 39 1 0 3.190877 4.948676 8.607874 40 1 0 1.514000 5.969805 7.105395 41 1 0 1.960971 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471823 0.357067 44 1 0 -0.941691 11.087881 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884316 5.610106 2.852396 0.000000 6 N 5.938578 5.186280 6.195710 3.086687 1.350502 7 N 7.632996 5.326326 5.677806 4.515627 2.192191 8 N 2.556053 5.270877 7.406148 2.760566 4.384924 9 N 9.349230 12.699510 13.141585 9.011318 10.179047 10 C 7.218842 5.844809 6.183273 4.074116 2.083198 11 C 6.596143 4.018790 5.280793 3.826972 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179319 20 C 3.982868 7.642691 9.472004 4.748936 6.060296 21 C 4.699279 8.734440 10.829091 6.071577 7.054029 22 C 6.073834 9.959764 11.624502 6.958517 7.964806 23 C 6.764682 10.225740 11.204228 6.763326 8.012102 24 C 6.297185 9.316378 9.898749 5.606884 7.152290 25 C 4.981852 7.997037 8.962365 4.469011 6.128729 26 C 5.267951 2.374889 3.627073 2.359808 3.018254 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715113 31 C 5.611387 1.354436 4.068841 3.688089 3.682700 32 H 8.006537 6.919786 6.823520 4.796579 3.125392 33 H 6.777099 3.412556 5.102269 4.320587 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249601 35 H 2.845804 2.292962 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746238 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755135 9.735641 5.795068 7.480426 40 H 4.926394 7.377039 7.952530 3.622062 5.632757 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125425 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150805 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772769 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194392 11.289732 7.632513 0.000000 10 C 1.321800 1.358184 5.749480 9.975601 0.000000 11 C 2.203547 1.322380 5.676525 11.356724 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038449 8.044365 2.306736 7.760534 7.354147 18 C 5.252663 7.378513 1.378669 6.862472 6.560189 19 C 8.261073 10.413466 6.486665 1.163211 9.126800 20 C 5.643300 7.882915 2.462904 5.393125 6.869463 21 C 6.555210 8.806956 3.732659 4.832392 7.736116 22 C 7.280490 9.532284 4.877856 3.510303 8.354862 23 C 7.206983 9.422751 5.089866 2.592215 8.190856 24 C 6.385358 8.562256 4.252120 3.510843 7.372986 25 C 5.552252 7.754804 2.871219 4.833503 6.672289 26 C 4.023636 4.382612 4.427037 11.345405 4.659529 27 C 4.397723 4.502637 5.181924 11.509093 4.787840 28 C 5.483447 5.080328 6.531409 12.822025 5.635270 29 C 6.176057 5.530508 7.208082 13.915278 6.306239 30 C 5.916402 5.428752 6.690540 13.790254 6.208797 31 C 4.909158 4.873856 5.366007 12.571996 5.434682 32 H 2.101058 2.151168 6.370485 9.683282 1.081943 33 H 3.232411 2.149312 6.169841 12.299604 3.147114 34 H 3.262025 5.057125 1.907289 8.163257 4.409805 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932516 3.350790 7.717418 8.207711 37 H 6.921962 9.124848 4.073549 5.635898 8.125339 38 H 8.110268 10.341103 5.835951 3.493201 9.152122 39 H 6.645813 8.713460 4.891962 3.494518 7.515340 40 H 5.142788 7.242314 2.525488 5.647382 6.241170 41 H 4.189128 4.576785 4.923736 10.699356 4.595935 42 H 7.123950 6.257385 8.281096 14.916248 7.131933 43 H 6.713331 6.094531 7.452685 14.704770 6.976028 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223698 3.752561 46 H 5.647806 6.985263 2.990132 9.638222 6.683542 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681032 4.387796 4.270129 3.670766 4.346688 19 C 10.394246 8.972031 8.928026 8.919939 9.263368 20 C 7.400218 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268960 7.492007 7.594916 7.344599 7.885188 23 C 9.275355 7.683395 7.629003 7.543365 7.934264 24 C 8.393071 6.839690 6.597903 6.599037 6.872933 25 C 7.414587 5.641197 5.342690 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752183 3.588007 2.534612 3.622775 3.664311 28 C 4.416347 4.729798 3.809706 4.770111 4.655283 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372147 4.400193 3.851721 4.424444 4.634138 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637670 7.643384 33 H 1.081055 2.858711 3.601437 4.874308 5.925391 34 H 4.414074 2.665861 1.923668 2.470437 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625683 6.564931 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645960 7.296856 6.939035 7.074731 7.214812 40 H 6.869191 5.155149 4.627059 4.613644 4.791241 41 H 4.047180 3.828714 2.726224 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811293 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091295 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616151 11.491723 7.770021 32 H 6.777429 7.956293 7.073807 8.928118 7.173423 33 H 5.731557 7.623394 7.225590 11.307029 8.092836 34 H 2.423436 4.173218 3.158107 7.099992 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059195 9.629652 13.924256 10.616625 43 H 6.521812 8.787464 8.671936 13.627274 9.876284 44 H 3.379925 5.139729 5.008935 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031162 7.922450 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052813 28 C 10.081413 10.988582 10.717538 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332329 11.439333 11.457362 10.361733 9.131688 31 C 8.978975 10.109981 10.189821 9.146871 7.884991 32 H 7.949168 8.401122 8.133657 7.370225 6.859693 33 H 9.105744 10.072906 10.137741 9.239357 8.180775 34 H 5.103189 5.998812 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291958 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040209 8.662877 7.388808 6.406127 42 H 11.923826 12.919570 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012263 44 H 7.095286 8.254021 8.567337 7.791146 6.554776 45 H 5.426154 6.526795 6.825729 6.107325 4.917484 46 H 6.440711 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627693 5.616325 6.436188 7.197884 7.207482 33 H 3.174475 3.708095 4.121976 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514511 11.166435 10.527515 38 H 10.055695 10.629350 12.014938 12.850700 12.390315 39 H 8.144606 8.173946 9.455459 10.593028 10.578320 40 H 5.893405 6.117268 7.455126 8.467765 8.313747 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653420 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040860 4.990958 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761011 8.544520 5.215982 5.207847 37 H 9.150434 8.404531 9.278464 5.631534 6.818158 38 H 11.044728 9.156198 10.910986 7.022295 8.942663 39 H 9.441121 7.424181 9.518196 5.019138 8.084073 40 H 7.126790 6.495333 7.597723 2.752122 5.630496 41 H 3.369654 5.280615 4.270420 3.172605 4.523829 42 H 3.390749 7.979083 4.876934 6.933497 6.066671 43 H 2.136507 7.995579 4.120279 6.556898 4.579149 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246893 7.426853 6.270555 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887436 5.749507 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302929 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804084 10.085924 7.324327 5.425821 42 H 11.096135 12.249485 13.922044 11.567595 9.485597 43 H 9.734722 11.177356 13.144222 11.543623 9.235724 44 H 6.030630 7.107241 9.061301 8.306271 6.113490 45 H 4.832592 5.528740 7.345075 6.678541 4.606681 46 H 5.807078 6.876325 8.453217 6.377313 4.041504 47 H 5.372211 6.965021 8.864994 7.545770 5.158428 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766695 4.410516 47 H 4.896104 6.869988 5.981360 4.904994 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669749526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2361 1318. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000069 0.000000735 0.000000356 2 9 0.000000317 0.000001112 0.000000664 3 9 -0.000000444 0.000000330 -0.000000118 4 8 -0.000000148 -0.000000037 -0.000000118 5 7 0.000000903 -0.000000254 0.000000431 6 7 0.000000541 -0.000000460 0.000000088 7 7 0.000001200 -0.000000435 0.000000323 8 7 -0.000000190 0.000000039 -0.000000021 9 7 -0.000000426 -0.000002052 -0.000001163 10 6 0.000000956 -0.000000899 0.000000296 11 6 0.000000643 -0.000000217 0.000000542 12 6 0.000000597 0.000000296 0.000000358 13 6 0.000000012 0.000000306 0.000000195 14 6 -0.000000182 0.000000649 0.000000127 15 6 -0.000000666 0.000000836 -0.000000017 16 6 -0.000000079 0.000000399 0.000000197 17 6 -0.000000016 0.000000270 0.000000106 18 6 -0.000000084 -0.000000004 -0.000000238 19 6 -0.000000333 -0.000001729 -0.000000940 20 6 -0.000000199 -0.000000475 -0.000000364 21 6 -0.000000048 -0.000000651 -0.000000312 22 6 -0.000000126 -0.000001052 -0.000000503 23 6 -0.000000290 -0.000001308 -0.000000770 24 6 -0.000000454 -0.000001125 -0.000000775 25 6 -0.000000427 -0.000000704 -0.000000567 26 6 -0.000000015 0.000000518 0.000000228 27 6 -0.000000219 0.000000328 0.000000039 28 6 -0.000000278 0.000000553 0.000000046 29 6 -0.000000108 0.000000900 0.000000341 30 6 0.000000076 0.000001091 0.000000560 31 6 0.000000110 0.000000911 0.000000430 32 1 0.000001063 -0.000001133 0.000000108 33 1 0.000000935 0.000000217 0.000000610 34 1 -0.000000168 -0.000000136 -0.000000177 35 1 -0.000000040 0.000000948 0.000000396 36 1 0.000000001 0.000000286 0.000000129 37 1 0.000000128 -0.000000480 -0.000000116 38 1 0.000000016 -0.000001187 -0.000000495 39 1 -0.000000606 -0.000001322 -0.000000952 40 1 -0.000000503 -0.000000602 -0.000000553 41 1 -0.000000334 0.000000040 -0.000000167 42 1 -0.000000155 0.000001041 0.000000369 43 1 0.000000204 0.000001389 0.000000730 44 1 0.000000641 0.000000447 0.000000615 45 1 0.000000535 0.000000054 0.000000304 46 1 -0.000000786 0.000000537 -0.000000229 47 1 -0.000000791 0.000001037 -0.000000013 48 1 -0.000000688 0.000000991 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000033 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= 2.00D-11 DEPred=-6.18D-12 R=-3.24D+00 Trust test=-3.24D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.98837558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14157 D30 0.92938 -0.00000 0.00000 -0.00000 -0.00000 0.92937 D31 3.04390 -0.00000 0.00000 -0.00000 -0.00000 3.04389 D32 -1.12514 -0.00000 0.00000 -0.00000 -0.00000 -1.12514 D33 3.05776 -0.00000 0.00000 -0.00000 -0.00000 3.05776 D34 -1.11090 -0.00000 0.00000 -0.00000 -0.00000 -1.11091 D35 1.00325 0.00000 0.00000 -0.00000 -0.00000 1.00325 D36 -1.13861 -0.00000 0.00000 -0.00000 -0.00000 -1.13861 D37 0.97591 0.00000 0.00000 -0.00000 -0.00000 0.97591 D38 3.09006 0.00000 0.00000 -0.00000 -0.00000 3.09006 D39 -1.05801 0.00000 0.00000 -0.00000 -0.00000 -1.05801 D40 1.07170 -0.00000 0.00000 -0.00000 -0.00000 1.07170 D41 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D42 3.11581 0.00000 0.00000 -0.00000 -0.00000 3.11581 D43 -1.03767 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D44 1.02640 0.00000 0.00000 -0.00000 -0.00000 1.02639 D45 1.00835 -0.00000 0.00000 -0.00000 -0.00000 1.00835 D46 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D47 -1.08106 -0.00000 0.00000 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0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-7.028067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993400 10.817138 2.790044 3 9 0 2.391250 9.345357 -0.041547 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110923 11.214480 5.090747 6 7 0 2.125433 10.941163 5.939229 7 7 0 2.681444 12.650948 4.565651 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766272 4.199843 11.972368 10 6 0 3.039740 11.827359 5.584468 11 6 0 1.459943 12.231503 4.281591 12 6 0 -0.109707 10.439035 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369708 7.119359 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277654 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981168 4.681894 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110576 6.362923 10.063665 22 6 0 0.820029 5.787081 10.912864 23 6 0 2.016341 5.273748 10.389949 24 6 0 2.265936 5.345744 9.012313 25 6 0 1.325514 5.920993 8.171961 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709535 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436123 2.099960 32 1 0 3.997232 11.884327 6.085033 33 1 0 0.802091 12.631979 3.522954 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210885 8.979398 4.143959 36 1 0 -2.733843 7.070005 8.960847 37 1 0 -1.020676 6.776305 10.485659 38 1 0 0.630842 5.739802 11.979831 39 1 0 3.190907 4.948742 8.607882 40 1 0 1.514027 5.969862 7.105403 41 1 0 1.960964 8.672112 2.421671 42 1 0 0.462181 10.806224 -0.986532 43 1 0 -1.566011 11.471827 0.357068 44 1 0 -0.941685 11.087887 4.836111 45 1 0 -0.251797 10.115168 6.146514 46 1 0 -0.489982 6.497029 3.635539 47 1 0 -2.265065 6.519401 3.637534 48 1 0 -1.371447 7.427342 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446988 3.884319 5.610107 2.852393 0.000000 6 N 5.938582 5.186284 6.195720 3.086688 1.350502 7 N 7.633006 5.326331 5.677801 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141581 9.011315 10.179033 10 C 7.218849 5.844814 6.183278 4.074112 2.083198 11 C 6.596154 4.018795 5.280785 3.826963 1.345691 12 C 4.088703 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715541 3.808666 5.597502 2.963547 5.059276 16 C 1.737234 4.233784 7.162047 2.932704 4.268572 17 C 1.714640 6.346360 9.526145 4.977155 5.927503 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242191 7.976690 9.179307 20 C 3.982868 7.642692 9.472002 4.748936 6.060292 21 C 4.699278 8.734451 10.829098 6.071587 7.054047 22 C 6.073834 9.959772 11.624508 6.958525 7.964818 23 C 6.764683 10.225740 11.204226 6.763324 8.012092 24 C 6.297187 9.316369 9.898737 5.606872 7.152258 25 C 4.981853 7.997028 8.962353 4.468997 6.128698 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715116 31 C 5.611391 1.354436 4.068842 3.688089 3.682703 32 H 8.006541 6.919791 6.823527 4.796576 3.125392 33 H 6.777113 3.412561 5.102252 4.320576 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851027 37 H 4.423465 8.746257 11.360605 6.574190 7.303848 38 H 6.770121 10.822115 12.673303 7.979559 8.812608 39 H 7.122451 9.755120 9.735621 5.795048 7.480378 40 H 4.926398 7.377022 7.952508 3.622033 5.632704 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444256 44 H 4.150818 2.316420 6.159254 3.361929 2.072212 45 H 3.497266 3.846015 6.772769 2.721230 2.044538 46 H 4.208525 4.651717 5.471329 2.630654 5.189882 47 H 3.463542 4.388917 6.572895 3.945770 5.962625 48 H 4.611340 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445731 0.000000 9 N 9.194374 11.289707 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975575 0.000000 11 C 2.203547 1.322380 5.676519 11.356706 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970498 10.011733 4.295823 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743616 6.945637 3.172191 10.364944 6.792591 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038451 8.044371 2.306736 7.760535 7.354150 18 C 5.252659 7.378511 1.378669 6.862473 6.560184 19 C 8.261056 10.413444 6.486665 1.163211 9.126777 20 C 5.643292 7.882907 2.462904 5.393126 6.869453 21 C 6.555226 8.806974 3.732661 4.832392 7.736133 22 C 7.280500 9.532295 4.877858 3.510303 8.354871 23 C 7.206969 9.422733 5.089866 2.592215 8.190836 24 C 6.385319 8.562211 4.252119 3.510844 7.372938 25 C 5.552213 7.754761 2.871216 4.833503 6.672244 26 C 4.023642 4.382610 4.427036 11.345403 4.659532 27 C 4.397731 4.502632 5.181923 11.509090 4.787843 28 C 5.483455 5.080324 6.531408 12.822022 5.635275 29 C 6.176065 5.530508 7.208081 13.915275 6.306245 30 C 5.916408 5.428755 6.690540 13.790251 6.208803 31 C 4.909164 4.873859 5.366007 12.571994 5.434686 32 H 2.101058 2.151169 6.370475 9.683251 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262022 5.057115 1.907288 8.163256 4.409797 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908589 8.932525 3.350790 7.717421 8.207716 37 H 6.921999 9.124891 4.073554 5.635897 8.125380 38 H 8.110291 10.341130 5.835954 3.493201 9.152147 39 H 6.645754 8.713390 4.891959 3.494518 7.515268 40 H 5.142724 7.242245 2.525484 5.647382 6.241099 41 H 4.189136 4.576776 4.923734 10.699352 4.595936 42 H 7.123959 6.257385 8.281095 14.916245 7.131940 43 H 6.713337 6.094536 7.452685 14.704768 6.976035 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767044 9.223694 3.752560 46 H 5.647807 6.985255 2.990136 9.638230 6.683538 47 H 6.642760 7.932542 3.470417 10.546413 7.752801 48 H 6.086724 6.954825 4.179229 11.326940 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214535 4.789572 4.817726 3.915581 4.672537 18 C 6.681032 4.387799 4.270130 3.670766 4.346688 19 C 10.394230 8.972026 8.928024 8.919940 9.263374 20 C 7.400213 5.369015 5.282798 4.933538 5.478287 21 C 8.386843 6.411907 6.528338 6.146304 6.769058 22 C 9.268972 7.492020 7.594923 7.344602 7.885188 23 C 9.275342 7.683391 7.629001 7.543366 7.934269 24 C 8.393035 6.839671 6.597892 6.599035 6.872942 25 C 7.414552 5.641177 5.342678 5.237062 5.562510 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770111 4.655281 29 C 4.715288 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601432 4.874306 5.925385 34 H 4.414065 2.665860 1.923667 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131687 5.747491 5.877019 4.951738 5.671659 37 H 8.625724 6.564964 6.820698 6.312896 7.046772 38 H 10.104083 8.352784 8.556480 8.275316 8.863563 39 H 8.645903 7.296825 6.939016 7.074728 7.214825 40 H 6.869133 5.155112 4.627035 4.613640 4.791256 41 H 4.047170 3.828714 2.726224 3.862668 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701135 5.099706 5.346521 44 H 2.717198 1.091096 2.189653 2.811295 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777425 7.956294 7.073800 8.928090 7.173411 33 H 5.731558 7.623405 7.225593 11.307015 8.092833 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069153 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924254 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379930 5.139740 5.008940 9.885367 6.130798 45 H 2.556608 3.927224 3.540232 8.132839 4.485809 46 H 2.766990 4.796156 4.187603 8.573797 5.083958 47 H 2.690425 4.482096 4.395357 9.435854 5.582046 48 H 3.436361 5.706849 5.403199 10.241529 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077380 9.031161 7.922439 6.712281 27 C 8.698171 9.605367 9.359122 8.136809 7.052801 28 C 10.081421 10.988588 10.717536 9.473040 8.413662 29 C 10.846768 11.853615 11.708623 10.518432 9.377621 30 C 10.332339 11.439340 11.457360 10.361723 9.131678 31 C 8.978985 10.109989 10.189820 9.146862 7.884981 32 H 7.949182 8.401130 8.133633 7.370171 6.859643 33 H 9.105763 10.072920 10.137731 9.239325 8.180744 34 H 5.103197 5.998819 5.846317 4.729861 3.535677 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932184 4.252795 5.275711 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247648 9.040215 8.662875 7.388795 6.406113 42 H 11.923834 12.919577 12.745510 11.534612 10.415796 43 H 11.065136 12.224335 12.325102 11.275016 10.012254 44 H 7.095304 8.254035 8.567335 7.791129 6.554759 45 H 5.426174 6.526809 6.825726 6.107306 4.917464 46 H 6.440709 7.428298 7.307539 6.150630 4.920058 47 H 6.779488 7.936278 8.091798 7.127109 5.814755 48 H 7.831961 8.934998 8.935017 7.822220 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436196 7.197892 7.207489 33 H 3.174466 3.708080 4.121961 4.109841 3.623776 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340739 9.143905 10.514527 11.166452 10.527533 38 H 10.055707 10.629362 12.014950 12.850712 12.390327 39 H 8.144587 8.173927 9.455440 10.593010 10.578302 40 H 5.893383 6.117245 7.455105 8.467745 8.313729 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731940 5.436453 5.219779 47 H 4.007327 4.726412 5.637023 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040852 4.990948 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860977 8.761014 8.544534 5.215984 5.207847 37 H 9.150453 8.404570 9.278505 5.631550 6.818165 38 H 11.044741 9.156223 10.911013 7.022306 8.942666 39 H 9.441104 7.424101 9.518144 5.019120 8.084068 40 H 7.126771 6.495257 7.597670 2.752093 5.630491 41 H 3.369654 5.280618 4.270404 3.172604 4.523829 42 H 3.390749 7.979093 4.876924 6.933497 6.066673 43 H 2.136507 7.995587 4.120279 6.556898 4.579150 44 H 2.813146 5.156260 2.673828 3.644904 2.556496 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246891 7.426850 6.270546 2.645875 3.063030 47 H 4.426081 8.601688 6.839897 3.874087 2.512168 48 H 3.062226 7.887437 5.749500 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312196 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306942 0.000000 40 H 4.764177 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804099 10.085935 7.324306 5.425795 42 H 11.096136 12.249501 13.922056 11.567577 9.485578 43 H 9.734726 11.177374 13.144235 11.543607 9.235707 44 H 6.030642 7.107275 9.061323 8.306243 6.113459 45 H 4.832602 5.528776 7.345098 6.678510 4.606643 46 H 5.807074 6.876320 8.453215 6.377330 4.041524 47 H 5.372203 6.965006 8.864985 7.545791 5.158453 48 H 6.702994 8.111936 9.924033 8.087227 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128207 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672001603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2583 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2361 1318. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000731 0.000000265 2 9 0.000000311 0.000001099 0.000000684 3 9 -0.000000458 0.000000349 -0.000000121 4 8 -0.000000159 -0.000000059 -0.000000098 5 7 0.000000630 -0.000000059 0.000000316 6 7 0.000000879 -0.000000693 0.000000202 7 7 0.000000935 -0.000000534 0.000000441 8 7 -0.000000276 0.000000088 -0.000000111 9 7 -0.000000413 -0.000002055 -0.000001150 10 6 0.000000948 -0.000000730 0.000000205 11 6 0.000001065 -0.000000076 0.000000422 12 6 0.000000403 0.000000105 0.000000409 13 6 0.000000045 0.000000336 0.000000108 14 6 -0.000000191 0.000000689 0.000000215 15 6 -0.000000618 0.000000790 -0.000000030 16 6 -0.000000076 0.000000481 0.000000039 17 6 -0.000000020 0.000000266 0.000000134 18 6 -0.000000139 -0.000000083 -0.000000021 19 6 -0.000000323 -0.000001758 -0.000000933 20 6 -0.000000191 -0.000000492 -0.000000257 21 6 -0.000000022 -0.000000634 -0.000000341 22 6 -0.000000107 -0.000001030 -0.000000522 23 6 -0.000000365 -0.000001264 -0.000000775 24 6 -0.000000456 -0.000001147 -0.000000820 25 6 -0.000000400 -0.000000753 -0.000000533 26 6 -0.000000031 0.000000545 0.000000219 27 6 -0.000000230 0.000000362 0.000000011 28 6 -0.000000232 0.000000491 0.000000129 29 6 -0.000000129 0.000000919 0.000000307 30 6 0.000000079 0.000001108 0.000000491 31 6 0.000000155 0.000000886 0.000000534 32 1 0.000001003 -0.000001135 0.000000102 33 1 0.000000922 0.000000165 0.000000650 34 1 -0.000000166 -0.000000138 -0.000000149 35 1 -0.000000038 0.000000930 0.000000390 36 1 0.000000049 0.000000276 0.000000149 37 1 0.000000138 -0.000000438 -0.000000126 38 1 0.000000039 -0.000001168 -0.000000501 39 1 -0.000000622 -0.000001351 -0.000000945 40 1 -0.000000528 -0.000000615 -0.000000591 41 1 -0.000000336 0.000000058 -0.000000195 42 1 -0.000000155 0.000001043 0.000000360 43 1 0.000000192 0.000001393 0.000000729 44 1 0.000000650 0.000000476 0.000000552 45 1 0.000000531 0.000000046 0.000000371 46 1 -0.000000816 0.000000540 -0.000000245 47 1 -0.000000798 0.000001043 -0.000000009 48 1 -0.000000690 0.000000997 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000030 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= -2.73D-11 DEPred=-7.03D-12 R= 3.88D+00 Trust test= 3.88D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.83350764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55477 0.00000 0.00000 0.00001 0.00001 -1.55477 D15 2.58224 0.00000 0.00000 0.00001 0.00001 2.58225 D16 0.54376 0.00000 0.00000 0.00001 0.00001 0.54377 D17 1.55440 0.00000 0.00000 0.00001 0.00001 1.55441 D18 -0.59177 0.00000 0.00000 0.00001 0.00001 -0.59176 D19 -2.63025 0.00000 0.00000 0.00001 0.00001 -2.63024 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 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-0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-6.789946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083786 8.428269 4.480475 5 7 0 1.110916 11.214485 5.090747 6 7 0 2.125432 10.941169 5.939223 7 7 0 2.681425 12.650969 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766265 4.199826 11.972367 10 6 0 3.039730 11.827374 5.584465 11 6 0 1.459926 12.231516 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344484 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277660 8.054277 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110561 6.362951 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016338 5.273739 10.389948 24 6 0 2.265919 5.345706 9.012308 25 6 0 1.325499 5.920958 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997224 11.884347 6.085027 33 1 0 0.802069 12.631992 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070014 8.960849 37 1 0 -1.020648 6.776361 10.485665 38 1 0 0.630866 5.739850 11.979838 39 1 0 3.190877 4.948677 8.607874 40 1 0 1.514001 5.969806 7.105395 41 1 0 1.960971 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986531 43 1 0 -1.566011 11.471824 0.357067 44 1 0 -0.941690 11.087881 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446980 3.884316 5.610106 2.852396 0.000000 6 N 5.938579 5.186280 6.195710 3.086687 1.350502 7 N 7.632997 5.326325 5.677807 4.515628 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384924 9 N 9.349230 12.699510 13.141586 9.011318 10.179047 10 C 7.218843 5.844809 6.183273 4.074117 2.083198 11 C 6.596143 4.018790 5.280793 3.826972 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446305 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179320 20 C 3.982868 7.642691 9.472004 4.748936 6.060296 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225740 11.204229 6.763326 8.012102 24 C 6.297185 9.316378 9.898749 5.606884 7.152290 25 C 4.981852 7.997037 8.962366 4.469011 6.128729 26 C 5.267951 2.374889 3.627073 2.359808 3.018254 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715113 31 C 5.611387 1.354436 4.068841 3.688089 3.682700 32 H 8.006538 6.919786 6.823519 4.796579 3.125392 33 H 6.777099 3.412555 5.102269 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249601 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746238 11.360591 6.574173 7.303811 38 H 6.770123 10.822102 12.673292 7.979547 8.812585 39 H 7.122449 9.755135 9.735641 5.795068 7.480426 40 H 4.926394 7.377039 7.952530 3.622062 5.632757 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150805 2.316419 6.159255 3.361929 2.072212 45 H 3.497258 3.846016 6.772769 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463550 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194392 11.289732 7.632513 0.000000 10 C 1.321800 1.358184 5.749480 9.975601 0.000000 11 C 2.203547 1.322380 5.676525 11.356724 2.087242 12 C 2.434906 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364939 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038450 8.044365 2.306736 7.760534 7.354148 18 C 5.252663 7.378513 1.378669 6.862472 6.560189 19 C 8.261074 10.413466 6.486665 1.163211 9.126801 20 C 5.643300 7.882915 2.462904 5.393125 6.869463 21 C 6.555211 8.806957 3.732658 4.832392 7.736118 22 C 7.280491 9.532285 4.877856 3.510303 8.354863 23 C 7.206984 9.422751 5.089866 2.592215 8.190857 24 C 6.385358 8.562256 4.252120 3.510843 7.372986 25 C 5.552252 7.754804 2.871219 4.833503 6.672289 26 C 4.023636 4.382612 4.427037 11.345406 4.659529 27 C 4.397723 4.502638 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822026 5.635270 29 C 6.176057 5.530508 7.208082 13.915279 6.306239 30 C 5.916402 5.428752 6.690540 13.790254 6.208797 31 C 4.909158 4.873856 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370485 9.683283 1.081943 33 H 3.232411 2.149312 6.169841 12.299604 3.147114 34 H 3.262025 5.057125 1.907289 8.163258 4.409805 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207712 37 H 6.921963 9.124849 4.073549 5.635898 8.125341 38 H 8.110269 10.341105 5.835951 3.493201 9.152123 39 H 6.645813 8.713459 4.891962 3.494518 7.515339 40 H 5.142787 7.242313 2.525488 5.647383 6.241169 41 H 4.189128 4.576785 4.923736 10.699356 4.595934 42 H 7.123950 6.257385 8.281096 14.916249 7.131933 43 H 6.713331 6.094531 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223698 3.752561 46 H 5.647805 6.985263 2.990132 9.638223 6.683542 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179227 11.326934 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672540 18 C 6.681032 4.387796 4.270129 3.670766 4.346688 19 C 10.394246 8.972031 8.928026 8.919940 9.263369 20 C 7.400218 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411891 6.528328 6.146300 6.769060 22 C 9.268961 7.492008 7.594916 7.344599 7.885188 23 C 9.275355 7.683395 7.629003 7.543365 7.934264 24 C 8.393071 6.839690 6.597903 6.599037 6.872933 25 C 7.414587 5.641197 5.342690 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752183 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655283 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676204 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637670 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925391 34 H 4.414074 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131677 5.747483 5.877017 4.951739 5.671664 37 H 8.625684 6.564931 6.820679 6.312890 7.046777 38 H 10.104058 8.352764 8.556468 8.275313 8.863565 39 H 8.645959 7.296856 6.939035 7.074732 7.214813 40 H 6.869191 5.155148 4.627058 4.613644 4.791241 41 H 4.047180 3.828714 2.726225 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091295 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862810 6.616151 11.491723 7.770021 32 H 6.777429 7.956294 7.073807 8.928119 7.173424 33 H 5.731556 7.623394 7.225591 11.307029 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139729 5.008935 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922450 6.712293 27 C 8.698163 9.605361 9.359124 8.136821 7.052814 28 C 10.081413 10.988583 10.717539 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332330 11.439333 11.457362 10.361733 9.131688 31 C 8.978975 10.109982 10.189821 9.146871 7.884991 32 H 7.949169 8.401124 8.133658 7.370225 6.859693 33 H 9.105744 10.072907 10.137741 9.239357 8.180775 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247642 9.040210 8.662878 7.388808 6.406127 42 H 11.923826 12.919571 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012263 44 H 7.095286 8.254022 8.567337 7.791145 6.554776 45 H 5.426155 6.526796 6.825729 6.107325 4.917484 46 H 6.440711 7.428297 7.307533 6.150618 4.920046 47 H 6.779495 7.936282 8.091793 7.127096 5.814741 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627693 5.616324 6.436188 7.197883 7.207481 33 H 3.174475 3.708095 4.121976 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514512 11.166436 10.527515 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144606 8.173947 9.455459 10.593029 10.578320 40 H 5.893405 6.117268 7.455126 8.467765 8.313747 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653420 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040860 4.990958 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860974 8.761013 8.544520 5.215982 5.207847 37 H 9.150435 8.404533 9.278465 5.631534 6.818158 38 H 11.044729 9.156200 10.910987 7.022296 8.942663 39 H 9.441121 7.424181 9.518195 5.019138 8.084073 40 H 7.126790 6.495332 7.597722 2.752122 5.630496 41 H 3.369654 5.280615 4.270421 3.172605 4.523829 42 H 3.390749 7.979083 4.876934 6.933497 6.066671 43 H 2.136507 7.995578 4.120279 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246893 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887436 5.749507 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302929 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324327 5.425821 42 H 11.096135 12.249485 13.922045 11.567595 9.485597 43 H 9.734722 11.177356 13.144222 11.543623 9.235724 44 H 6.030631 7.107242 9.061301 8.306270 6.113490 45 H 4.832593 5.528741 7.345076 6.678540 4.606680 46 H 5.807078 6.876325 8.453217 6.377314 4.041504 47 H 5.372211 6.965020 8.864994 7.545771 5.158429 48 H 6.702998 8.111938 9.924033 8.087217 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766695 4.410516 47 H 4.896104 6.869987 5.981360 4.904994 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669550258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3054 2486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000027 0.000000710 0.000000362 2 9 0.000000317 0.000001112 0.000000666 3 9 -0.000000452 0.000000332 -0.000000111 4 8 -0.000000129 -0.000000040 -0.000000131 5 7 0.000000732 -0.000000239 0.000000331 6 7 0.000000701 -0.000000521 0.000000258 7 7 0.000001091 -0.000000569 0.000000384 8 7 -0.000000107 0.000000049 -0.000000119 9 7 -0.000000377 -0.000002084 -0.000001118 10 6 0.000000953 -0.000000778 0.000000171 11 6 0.000000862 -0.000000063 0.000000515 12 6 0.000000531 0.000000210 0.000000339 13 6 0.000000009 0.000000296 0.000000212 14 6 -0.000000173 0.000000635 0.000000169 15 6 -0.000000669 0.000000838 -0.000000013 16 6 -0.000000220 0.000000442 0.000000162 17 6 -0.000000067 0.000000295 0.000000067 18 6 -0.000000162 -0.000000024 -0.000000112 19 6 -0.000000585 -0.000001571 -0.000001170 20 6 -0.000000183 -0.000000468 -0.000000385 21 6 -0.000000033 -0.000000675 -0.000000218 22 6 0.000000024 -0.000001117 -0.000000556 23 6 -0.000000207 -0.000001358 -0.000000690 24 6 -0.000000465 -0.000001146 -0.000000598 25 6 -0.000000342 -0.000000743 -0.000000566 26 6 -0.000000011 0.000000521 0.000000233 27 6 -0.000000194 0.000000321 0.000000019 28 6 -0.000000286 0.000000563 0.000000032 29 6 -0.000000104 0.000000891 0.000000350 30 6 0.000000088 0.000001087 0.000000552 31 6 0.000000083 0.000000937 0.000000416 32 1 0.000001031 -0.000001152 0.000000110 33 1 0.000000917 0.000000199 0.000000620 34 1 -0.000000171 -0.000000137 -0.000000166 35 1 -0.000000030 0.000000947 0.000000396 36 1 0.000000004 0.000000285 0.000000130 37 1 0.000000109 -0.000000474 -0.000000124 38 1 -0.000000001 -0.000001177 -0.000000534 39 1 -0.000000640 -0.000001299 -0.000000963 40 1 -0.000000509 -0.000000593 -0.000000581 41 1 -0.000000334 0.000000039 -0.000000160 42 1 -0.000000157 0.000001040 0.000000374 43 1 0.000000206 0.000001388 0.000000732 44 1 0.000000642 0.000000467 0.000000614 45 1 0.000000543 0.000000054 0.000000325 46 1 -0.000000785 0.000000538 -0.000000230 47 1 -0.000000786 0.000001039 -0.000000015 48 1 -0.000000688 0.000000991 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000608 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 0.000000036 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= 3.77D-11 DEPred=-6.79D-12 R=-5.56D+00 Trust test=-5.56D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.52826186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425220D-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 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 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-0.00000 1.85599 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 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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=-9.342332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993399 10.817140 2.790044 3 9 0 2.391249 9.345355 -0.041548 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110924 11.214481 5.090746 6 7 0 2.125435 10.941164 5.939228 7 7 0 2.681445 12.650948 4.565648 8 7 0 -0.489315 7.380109 6.492301 9 7 0 3.766272 4.199843 11.972368 10 6 0 3.039741 11.827359 5.584466 11 6 0 1.459944 12.231503 4.281589 12 6 0 -0.109706 10.439036 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344489 4.379651 15 6 0 -1.369710 7.119359 3.455902 16 6 0 -1.475291 7.895661 5.810219 17 6 0 -2.183647 7.277654 8.054276 18 6 0 -0.864023 7.030415 7.772158 19 6 0 2.981168 4.681894 11.262228 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110579 6.362916 10.063665 22 6 0 0.820026 5.787074 10.912863 23 6 0 2.016341 5.273748 10.389949 24 6 0 2.265939 5.345750 9.012315 25 6 0 1.325517 5.920998 8.171962 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188307 9.284857 1.974575 28 6 0 1.302951 9.709533 0.659561 29 6 0 0.339073 10.493221 0.044142 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891987 10.436124 2.099960 32 1 0 3.997234 11.884328 6.085029 33 1 0 0.802092 12.631978 3.522952 34 1 0 0.898577 7.980671 5.330049 35 1 0 -2.210885 8.979399 4.143960 36 1 0 -2.733844 7.070004 8.960847 37 1 0 -1.020682 6.776293 10.485658 38 1 0 0.630837 5.739791 11.979830 39 1 0 3.190912 4.948752 8.607884 40 1 0 1.514031 5.969872 7.105405 41 1 0 1.960964 8.672111 2.421671 42 1 0 0.462181 10.806222 -0.986532 43 1 0 -1.566010 11.471828 0.357068 44 1 0 -0.941684 11.087887 4.836112 45 1 0 -0.251795 10.115168 6.146514 46 1 0 -0.489984 6.497029 3.635540 47 1 0 -2.265066 6.519402 3.637536 48 1 0 -1.371448 7.427343 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446990 3.884319 5.610107 2.852394 0.000000 6 N 5.938585 5.186283 6.195720 3.086689 1.350502 7 N 7.633008 5.326330 5.677800 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699507 13.141581 9.011315 10.179034 10 C 7.218851 5.844813 6.183277 4.074113 2.083198 11 C 6.596156 4.018794 5.280784 3.826963 1.345691 12 C 4.088705 3.015403 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346361 9.526145 4.977155 5.927506 18 C 2.543228 6.358949 8.775520 4.072238 5.347597 19 C 8.188873 11.582981 12.242190 7.976690 9.179308 20 C 3.982869 7.642692 9.472002 4.748936 6.060294 21 C 4.699278 8.734453 10.829100 6.071589 7.054053 22 C 6.073834 9.959774 11.624510 6.958527 7.964823 23 C 6.764683 10.225740 11.204226 6.763325 8.012094 24 C 6.297187 9.316368 9.898736 5.606870 7.152255 25 C 4.981854 7.997027 8.962352 4.468995 6.128694 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931761 2.343705 3.610220 4.799928 4.715115 31 C 5.611391 1.354436 4.068842 3.688089 3.682702 32 H 8.006544 6.919790 6.823527 4.796576 3.125392 33 H 6.777114 3.412559 5.102251 4.320576 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257278 10.605984 6.040934 6.851030 37 H 4.423465 8.746262 11.360608 6.574194 7.303857 38 H 6.770121 10.822118 12.673305 7.979562 8.812615 39 H 7.122451 9.755117 9.735618 5.795044 7.480372 40 H 4.926399 7.377019 7.952505 3.622028 5.632696 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444255 44 H 4.150819 2.316420 6.159255 3.361929 2.072212 45 H 3.497269 3.846016 6.772769 2.721229 2.044538 46 H 4.208524 4.651717 5.471328 2.630654 5.189882 47 H 3.463540 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445731 0.000000 9 N 9.194375 11.289709 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975578 0.000000 11 C 2.203547 1.322380 5.676520 11.356707 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970498 10.011732 4.295823 14 C 4.612069 5.903649 2.477588 10.051342 5.733579 15 C 5.743617 6.945636 3.172191 10.364944 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038454 8.044374 2.306736 7.760535 7.354154 18 C 5.252662 7.378513 1.378669 6.862472 6.560187 19 C 8.261058 10.413446 6.486665 1.163211 9.126779 20 C 5.643295 7.882909 2.462904 5.393126 6.869456 21 C 6.555234 8.806982 3.732662 4.832391 7.736141 22 C 7.280507 9.532303 4.877859 3.510302 8.354879 23 C 7.206971 9.422735 5.089866 2.592215 8.190839 24 C 6.385316 8.562208 4.252118 3.510843 7.372936 25 C 5.552210 7.754758 2.871216 4.833503 6.672241 26 C 4.023642 4.382609 4.427036 11.345402 4.659531 27 C 4.397731 4.502631 5.181923 11.509089 4.787843 28 C 5.483455 5.080323 6.531408 12.822022 5.635274 29 C 6.176065 5.530507 7.208081 13.915275 6.306244 30 C 5.916408 5.428753 6.690540 13.790251 6.208802 31 C 4.909163 4.873857 5.366007 12.571994 5.434685 32 H 2.101058 2.151169 6.370477 9.683254 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262023 5.057115 1.907288 8.163255 4.409798 35 H 5.086765 6.131312 3.322083 10.947809 6.144510 36 H 6.908592 8.932528 3.350790 7.717421 8.207720 37 H 6.922010 9.124902 4.073555 5.635897 8.125392 38 H 8.110301 10.341141 5.835954 3.493201 9.152158 39 H 6.645748 8.713383 4.891958 3.494518 7.515261 40 H 5.142716 7.242237 2.525482 5.647382 6.241090 41 H 4.189136 4.576776 4.923734 10.699352 4.595936 42 H 7.123958 6.257384 8.281095 14.916245 7.131939 43 H 6.713336 6.094534 7.452685 14.704768 6.976033 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985255 2.990136 9.638230 6.683539 47 H 6.642760 7.932542 3.470417 10.546413 7.752801 48 H 6.086724 6.954825 4.179229 11.326940 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214537 4.789573 4.817727 3.915581 4.672536 18 C 6.681034 4.387800 4.270130 3.670767 4.346688 19 C 10.394231 8.972026 8.928024 8.919940 9.263374 20 C 7.400215 5.369016 5.282798 4.933538 5.478287 21 C 8.386850 6.411912 6.528340 6.146304 6.769057 22 C 9.268978 7.492023 7.594925 7.344603 7.885188 23 C 9.275344 7.683392 7.629001 7.543366 7.934269 24 C 8.393032 6.839668 6.597890 6.599035 6.872943 25 C 7.414549 5.641174 5.342676 5.237062 5.562511 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715286 5.090103 4.354547 5.125932 5.093426 30 C 4.372146 4.400193 3.851721 4.424444 4.634136 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601431 4.874305 5.925384 34 H 4.414065 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131690 5.747493 5.877020 4.951738 5.671658 37 H 8.625734 6.564971 6.820702 6.312898 7.046771 38 H 10.104091 8.352790 8.556483 8.275317 8.863562 39 H 8.645897 7.296820 6.939013 7.074727 7.214826 40 H 6.869125 5.155105 4.627030 4.613639 4.791258 41 H 4.047170 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056732 43 H 5.013518 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161929 3.764120 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616153 11.491721 7.770022 32 H 6.777427 7.956298 7.073803 8.928093 7.173414 33 H 5.731558 7.623407 7.225594 11.307016 8.092835 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940738 37 H 4.829015 2.741436 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675957 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379930 5.139741 5.008940 9.885367 6.130799 45 H 2.556609 3.927226 3.540233 8.132838 4.485810 46 H 2.766990 4.796155 4.187603 8.573797 5.083958 47 H 2.690425 4.482095 4.395357 9.435854 5.582046 48 H 3.436361 5.706848 5.403199 10.241529 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036427 9.077382 9.031161 7.922438 6.712280 27 C 8.698173 9.605369 9.359122 8.136807 7.052799 28 C 10.081423 10.988590 10.717536 9.473038 8.413660 29 C 10.846771 11.853617 11.708623 10.518431 9.377619 30 C 10.332341 11.439342 11.457361 10.361722 9.131676 31 C 8.978987 10.109991 10.189820 9.146860 7.884979 32 H 7.949192 8.401139 8.133636 7.370168 6.859640 33 H 9.105769 10.072925 10.137732 9.239322 8.180740 34 H 5.103200 5.998821 5.846317 4.729859 3.535675 35 H 6.804423 8.074367 8.403194 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247650 9.040217 8.662875 7.388794 6.406111 42 H 11.923836 12.919579 12.745510 11.534610 10.415795 43 H 11.065138 12.224337 12.325102 11.275015 10.012253 44 H 7.095308 8.254038 8.567335 7.791126 6.554756 45 H 5.426178 6.526813 6.825726 6.107303 4.917460 46 H 6.440708 7.428297 7.307539 6.150631 4.920059 47 H 6.779486 7.936277 8.091798 7.127111 5.814757 48 H 7.831960 8.934998 8.935017 7.822221 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616329 6.436195 7.197891 7.207488 33 H 3.174465 3.708079 4.121960 4.109839 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312451 9.600738 10.033386 9.220699 37 H 8.340743 9.143909 10.514531 11.166456 10.527536 38 H 10.055710 10.629365 12.014953 12.850714 12.390330 39 H 8.144584 8.173923 9.455436 10.593007 10.578299 40 H 5.893379 6.117241 7.455101 8.467741 8.313725 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731939 5.436453 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040853 4.990948 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860977 8.761018 8.544536 5.215984 5.207847 37 H 9.150457 8.404584 9.278514 5.631553 6.818166 38 H 11.044744 9.156235 10.911020 7.022309 8.942667 39 H 9.441101 7.424093 9.518138 5.019117 8.084067 40 H 7.126767 6.495248 7.597663 2.752087 5.630489 41 H 3.369654 5.280618 4.270404 3.172604 4.523829 42 H 3.390749 7.979091 4.876922 6.933497 6.066673 43 H 2.136507 7.995585 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673829 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246890 7.426850 6.270545 2.645875 3.063030 47 H 4.426081 8.601689 6.839896 3.874087 2.512168 48 H 3.062226 7.887437 5.749498 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302937 4.960188 4.306941 0.000000 40 H 4.764179 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804103 10.085938 7.324302 5.425791 42 H 11.096136 12.249505 13.922059 11.567573 9.485574 43 H 9.734726 11.177378 13.144237 11.543604 9.235704 44 H 6.030643 7.107282 9.061328 8.306238 6.113452 45 H 4.832604 5.528784 7.345103 6.678505 4.606636 46 H 5.807074 6.876319 8.453214 6.377332 4.041527 47 H 5.372202 6.965003 8.864983 7.545794 5.158457 48 H 6.702993 8.111935 9.924032 8.087228 5.702674 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494510 6.390564 6.054323 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904995 4.824704 48 H 3.557333 5.128207 4.538722 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671716562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000017 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2129 321. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000015 0.000000737 0.000000267 2 9 0.000000316 0.000001097 0.000000682 3 9 -0.000000453 0.000000349 -0.000000125 4 8 -0.000000156 -0.000000058 -0.000000095 5 7 0.000000629 -0.000000064 0.000000332 6 7 0.000000852 -0.000000678 0.000000152 7 7 0.000000980 -0.000000502 0.000000446 8 7 -0.000000273 0.000000085 -0.000000103 9 7 -0.000000437 -0.000002040 -0.000001171 10 6 0.000000944 -0.000000748 0.000000226 11 6 0.000001024 -0.000000132 0.000000440 12 6 0.000000425 0.000000122 0.000000416 13 6 0.000000045 0.000000361 0.000000099 14 6 -0.000000193 0.000000695 0.000000212 15 6 -0.000000615 0.000000786 -0.000000033 16 6 -0.000000052 0.000000456 0.000000081 17 6 -0.000000011 0.000000264 0.000000127 18 6 -0.000000131 -0.000000080 -0.000000049 19 6 -0.000000207 -0.000001830 -0.000000828 20 6 -0.000000192 -0.000000492 -0.000000253 21 6 -0.000000054 -0.000000613 -0.000000368 22 6 -0.000000172 -0.000000999 -0.000000500 23 6 -0.000000373 -0.000001260 -0.000000779 24 6 -0.000000454 -0.000001139 -0.000000904 25 6 -0.000000422 -0.000000739 -0.000000564 26 6 -0.000000039 0.000000547 0.000000210 27 6 -0.000000242 0.000000366 0.000000021 28 6 -0.000000230 0.000000487 0.000000137 29 6 -0.000000135 0.000000923 0.000000304 30 6 0.000000077 0.000001107 0.000000494 31 6 0.000000170 0.000000874 0.000000544 32 1 0.000001016 -0.000001132 0.000000107 33 1 0.000000910 0.000000175 0.000000635 34 1 -0.000000169 -0.000000142 -0.000000145 35 1 -0.000000040 0.000000928 0.000000386 36 1 0.000000053 0.000000278 0.000000151 37 1 0.000000148 -0.000000438 -0.000000131 38 1 0.000000040 -0.000001167 -0.000000478 39 1 -0.000000606 -0.000001361 -0.000000950 40 1 -0.000000534 -0.000000618 -0.000000574 41 1 -0.000000335 0.000000060 -0.000000198 42 1 -0.000000155 0.000001044 0.000000358 43 1 0.000000191 0.000001394 0.000000728 44 1 0.000000654 0.000000472 0.000000552 45 1 0.000000534 0.000000047 0.000000358 46 1 -0.000000818 0.000000540 -0.000000245 47 1 -0.000000801 0.000001041 -0.000000009 48 1 -0.000000690 0.000000996 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000035 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= -1.46D-11 DEPred=-9.34D-12 R= 1.56D+00 Trust test= 1.56D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.50255000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-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 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 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-0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-9.440412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979446 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083786 8.428269 4.480475 5 7 0 1.110917 11.214485 5.090746 6 7 0 2.125433 10.941169 5.939222 7 7 0 2.681424 12.650969 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199826 11.972367 10 6 0 3.039730 11.827375 5.584465 11 6 0 1.459926 12.231516 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344484 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277660 8.054277 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110561 6.362951 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016338 5.273739 10.389948 24 6 0 2.265919 5.345706 9.012308 25 6 0 1.325499 5.920958 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997224 11.884347 6.085026 33 1 0 0.802068 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070014 8.960849 37 1 0 -1.020648 6.776361 10.485665 38 1 0 0.630866 5.739851 11.979838 39 1 0 3.190877 4.948677 8.607875 40 1 0 1.514000 5.969805 7.105395 41 1 0 1.960971 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471824 0.357067 44 1 0 -0.941690 11.087881 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489973 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427336 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446980 3.884315 5.610105 2.852396 0.000000 6 N 5.938579 5.186280 6.195709 3.086686 1.350502 7 N 7.632997 5.326325 5.677807 4.515628 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384924 9 N 9.349230 12.699510 13.141586 9.011318 10.179047 10 C 7.218844 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018790 5.280793 3.826973 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977154 5.927498 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179320 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225740 11.204229 6.763326 8.012103 24 C 6.297185 9.316378 9.898750 5.606884 7.152290 25 C 4.981852 7.997037 8.962366 4.469011 6.128729 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682700 32 H 8.006538 6.919786 6.823519 4.796579 3.125392 33 H 6.777099 3.412555 5.102270 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746238 11.360591 6.574173 7.303811 38 H 6.770123 10.822102 12.673293 7.979547 8.812585 39 H 7.122449 9.755135 9.735641 5.795068 7.480426 40 H 4.926394 7.377039 7.952530 3.622062 5.632757 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150805 2.316419 6.159255 3.361929 2.072212 45 H 3.497258 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463550 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194393 11.289733 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975602 0.000000 11 C 2.203547 1.322380 5.676525 11.356724 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172189 10.364938 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038451 8.044366 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560190 19 C 8.261074 10.413467 6.486665 1.163211 9.126801 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555212 8.806958 3.732659 4.832392 7.736118 22 C 7.280491 9.532286 4.877856 3.510303 8.354863 23 C 7.206984 9.422752 5.089866 2.592215 8.190857 24 C 6.385358 8.562257 4.252120 3.510843 7.372987 25 C 5.552252 7.754804 2.871219 4.833503 6.672290 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787840 28 C 5.483446 5.080328 6.531409 12.822026 5.635270 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909158 4.873856 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370486 9.683284 1.081943 33 H 3.232411 2.149312 6.169841 12.299605 3.147114 34 H 3.262025 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207713 37 H 6.921964 9.124849 4.073549 5.635898 8.125341 38 H 8.110270 10.341105 5.835951 3.493201 9.152124 39 H 6.645813 8.713460 4.891962 3.494518 7.515340 40 H 5.142787 7.242314 2.525488 5.647382 6.241170 41 H 4.189127 4.576785 4.923737 10.699357 4.595935 42 H 7.123949 6.257385 8.281096 14.916249 7.131933 43 H 6.713330 6.094530 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223698 3.752561 46 H 5.647806 6.985263 2.990132 9.638223 6.683542 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179227 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672540 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394247 8.972031 8.928026 8.919940 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386826 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885189 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393072 6.839690 6.597903 6.599037 6.872933 25 C 7.414588 5.641197 5.342690 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655283 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424443 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414074 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131677 5.747483 5.877017 4.951739 5.671664 37 H 8.625684 6.564931 6.820679 6.312890 7.046777 38 H 10.104058 8.352764 8.556468 8.275313 8.863565 39 H 8.645960 7.296856 6.939035 7.074732 7.214813 40 H 6.869191 5.155148 4.627058 4.613644 4.791241 41 H 4.047181 3.828714 2.726225 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616151 11.491723 7.770021 32 H 6.777430 7.956295 7.073808 8.928120 7.173425 33 H 5.731556 7.623394 7.225591 11.307029 8.092836 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671935 13.627275 9.876284 44 H 3.379925 5.139729 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132842 4.485808 46 H 2.766990 4.796159 4.187603 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922450 6.712293 27 C 8.698163 9.605361 9.359125 8.136821 7.052814 28 C 10.081413 10.988583 10.717539 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332330 11.439333 11.457362 10.361733 9.131688 31 C 8.978975 10.109981 10.189821 9.146871 7.884991 32 H 7.949170 8.401124 8.133659 7.370226 6.859693 33 H 9.105744 10.072907 10.137742 9.239358 8.180775 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247642 9.040210 8.662878 7.388808 6.406127 42 H 11.923826 12.919571 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012263 44 H 7.095286 8.254021 8.567337 7.791145 6.554776 45 H 5.426155 6.526795 6.825729 6.107325 4.917484 46 H 6.440711 7.428297 7.307533 6.150618 4.920046 47 H 6.779495 7.936282 8.091793 7.127096 5.814741 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197883 7.207481 33 H 3.174476 3.708096 4.121977 4.109852 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514512 11.166436 10.527515 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144606 8.173947 9.455459 10.593029 10.578320 40 H 5.893405 6.117268 7.455126 8.467765 8.313747 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436457 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040860 4.990958 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860974 8.761013 8.544520 5.215982 5.207847 37 H 9.150434 8.404533 9.278464 5.631534 6.818158 38 H 11.044728 9.156200 10.910987 7.022296 8.942663 39 H 9.441121 7.424182 9.518196 5.019138 8.084073 40 H 7.126790 6.495333 7.597723 2.752122 5.630496 41 H 3.369654 5.280614 4.270422 3.172605 4.523830 42 H 3.390749 7.979082 4.876934 6.933497 6.066671 43 H 2.136507 7.995578 4.120279 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022952 46 H 4.246893 7.426853 6.270556 2.645873 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887436 5.749507 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324328 5.425821 42 H 11.096135 12.249485 13.922045 11.567595 9.485597 43 H 9.734722 11.177355 13.144222 11.543623 9.235724 44 H 6.030631 7.107242 9.061301 8.306270 6.113490 45 H 4.832593 5.528740 7.345075 6.678540 4.606680 46 H 5.807078 6.876325 8.453217 6.377314 4.041504 47 H 5.372211 6.965021 8.864994 7.545771 5.158429 48 H 6.702998 8.111938 9.924033 8.087216 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766695 4.410516 47 H 4.896104 6.869987 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669444618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000017 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2461 1408. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000059 0.000000726 0.000000382 2 9 0.000000311 0.000001113 0.000000667 3 9 -0.000000449 0.000000329 -0.000000109 4 8 -0.000000141 -0.000000040 -0.000000119 5 7 0.000000883 -0.000000302 0.000000451 6 7 0.000000524 -0.000000437 0.000000092 7 7 0.000001239 -0.000000443 0.000000333 8 7 -0.000000164 0.000000036 -0.000000037 9 7 -0.000000440 -0.000002045 -0.000001175 10 6 0.000000946 -0.000000885 0.000000266 11 6 0.000000652 -0.000000212 0.000000559 12 6 0.000000622 0.000000303 0.000000348 13 6 0.000000010 0.000000299 0.000000231 14 6 -0.000000179 0.000000632 0.000000120 15 6 -0.000000674 0.000000842 -0.000000015 16 6 -0.000000093 0.000000393 0.000000229 17 6 -0.000000034 0.000000276 0.000000104 18 6 -0.000000109 0.000000019 -0.000000275 19 6 -0.000000322 -0.000001730 -0.000000931 20 6 -0.000000196 -0.000000471 -0.000000388 21 6 -0.000000049 -0.000000660 -0.000000274 22 6 -0.000000114 -0.000001060 -0.000000501 23 6 -0.000000292 -0.000001307 -0.000000779 24 6 -0.000000454 -0.000001125 -0.000000754 25 6 -0.000000405 -0.000000709 -0.000000577 26 6 -0.000000026 0.000000514 0.000000246 27 6 -0.000000184 0.000000314 0.000000018 28 6 -0.000000297 0.000000580 0.000000006 29 6 -0.000000109 0.000000890 0.000000365 30 6 0.000000096 0.000001081 0.000000559 31 6 0.000000085 0.000000943 0.000000383 32 1 0.000001058 -0.000001135 0.000000107 33 1 0.000000923 0.000000229 0.000000596 34 1 -0.000000174 -0.000000135 -0.000000179 35 1 -0.000000040 0.000000955 0.000000394 36 1 -0.000000005 0.000000287 0.000000122 37 1 0.000000122 -0.000000484 -0.000000115 38 1 0.000000013 -0.000001189 -0.000000499 39 1 -0.000000608 -0.000001317 -0.000000952 40 1 -0.000000501 -0.000000600 -0.000000551 41 1 -0.000000331 0.000000034 -0.000000155 42 1 -0.000000156 0.000001038 0.000000379 43 1 0.000000210 0.000001385 0.000000734 44 1 0.000000637 0.000000450 0.000000621 45 1 0.000000533 0.000000052 0.000000298 46 1 -0.000000780 0.000000537 -0.000000226 47 1 -0.000000789 0.000001037 -0.000000014 48 1 -0.000000688 0.000000991 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000039 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= 9.09D-12 DEPred=-9.44D-12 R=-9.63D-01 Trust test=-9.63D-01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.88681083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425220D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 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0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.052264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979440 6.699204 2 9 0 -1.993399 10.817140 2.790044 3 9 0 2.391248 9.345355 -0.041548 4 8 0 1.083782 8.428268 4.480474 5 7 0 1.110925 11.214479 5.090747 6 7 0 2.125434 10.941162 5.939230 7 7 0 2.681448 12.650945 4.565650 8 7 0 -0.489315 7.380110 6.492300 9 7 0 3.766274 4.199846 11.972368 10 6 0 3.039742 11.827356 5.584469 11 6 0 1.459947 12.231500 4.281589 12 6 0 -0.109706 10.439036 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352522 8.344490 4.379651 15 6 0 -1.369711 7.119360 3.455902 16 6 0 -1.475292 7.895661 5.810219 17 6 0 -2.183648 7.277652 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981169 4.681896 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110579 6.362915 10.063664 22 6 0 0.820025 5.787074 10.912863 23 6 0 2.016342 5.273750 10.389949 24 6 0 2.265940 5.345753 9.012315 25 6 0 1.325518 5.921001 8.171962 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284857 1.974574 28 6 0 1.302950 9.709533 0.659560 29 6 0 0.339072 10.493221 0.044142 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997234 11.884323 6.085034 33 1 0 0.802096 12.631976 3.522952 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210886 8.979400 4.143961 36 1 0 -2.733844 7.070002 8.960846 37 1 0 -1.020683 6.776291 10.485658 38 1 0 0.630836 5.739790 11.979829 39 1 0 3.190914 4.948757 8.607885 40 1 0 1.514033 5.969876 7.105405 41 1 0 1.960963 8.672111 2.421671 42 1 0 0.462180 10.806222 -0.986533 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941683 11.087888 4.836111 45 1 0 -0.251797 10.115169 6.146513 46 1 0 -0.489985 6.497030 3.635539 47 1 0 -2.265068 6.519403 3.637535 48 1 0 -1.371450 7.427344 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927374 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446990 3.884320 5.610107 2.852393 0.000000 6 N 5.938584 5.186284 6.195722 3.086688 1.350502 7 N 7.633009 5.326332 5.677800 4.515616 2.192191 8 N 2.556053 5.270877 7.406147 2.760564 4.384919 9 N 9.349231 12.699507 13.141581 9.011315 10.179031 10 C 7.218850 5.844815 6.183279 4.074111 2.083198 11 C 6.596157 4.018796 5.280784 3.826961 1.345691 12 C 4.088706 3.015403 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715539 3.808665 5.597501 2.963548 5.059276 16 C 1.737234 4.233784 7.162047 2.932703 4.268572 17 C 1.714640 6.346361 9.526145 4.977155 5.927505 18 C 2.543228 6.358950 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242190 7.976689 9.179305 20 C 3.982869 7.642692 9.472002 4.748936 6.060292 21 C 4.699278 8.734453 10.829100 6.071589 7.054052 22 C 6.073834 9.959774 11.624510 6.958527 7.964822 23 C 6.764683 10.225740 11.204225 6.763324 8.012091 24 C 6.297187 9.316367 9.898735 5.606869 7.152251 25 C 4.981854 7.997026 8.962351 4.468994 6.128691 26 C 5.267954 2.374889 3.627073 2.359807 3.018256 27 C 6.424966 3.624381 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844044 3.617364 2.352948 4.949713 5.155986 30 C 6.931762 2.343705 3.610220 4.799927 4.715116 31 C 5.611392 1.354436 4.068842 3.688089 3.682704 32 H 8.006543 6.919792 6.823530 4.796575 3.125392 33 H 6.777117 3.412562 5.102249 4.320574 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249596 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257279 10.605984 6.040934 6.851029 37 H 4.423465 8.746262 11.360609 6.574195 7.303857 38 H 6.770121 10.822119 12.673305 7.979562 8.812614 39 H 7.122451 9.755116 9.735616 5.795043 7.480367 40 H 4.926399 7.377018 7.952503 3.622026 5.632691 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877506 4.504722 2.597775 5.994098 6.125428 43 H 7.374143 2.555514 4.510065 5.769501 5.444257 44 H 4.150822 2.316420 6.159254 3.361929 2.072212 45 H 3.497269 3.846015 6.772769 2.721230 2.044538 46 H 4.208524 4.651717 5.471328 2.630654 5.189882 47 H 3.463539 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467546 4.882061 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445729 0.000000 9 N 9.194370 11.289703 7.632513 0.000000 10 C 1.321800 1.358184 5.749470 9.975571 0.000000 11 C 2.203547 1.322380 5.676518 11.356703 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298019 4.422615 2.970498 10.011732 4.295823 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743616 6.945636 3.172192 10.364946 6.792591 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038452 8.044373 2.306735 7.760535 7.354152 18 C 5.252659 7.378511 1.378669 6.862473 6.560184 19 C 8.261053 10.413440 6.486666 1.163211 9.126773 20 C 5.643291 7.882905 2.462904 5.393126 6.869451 21 C 6.555231 8.806979 3.732662 4.832392 7.736137 22 C 7.280503 9.532299 4.877859 3.510303 8.354874 23 C 7.206966 9.422730 5.089866 2.592215 8.190833 24 C 6.385310 8.562201 4.252118 3.510844 7.372928 25 C 5.552204 7.754752 2.871216 4.833503 6.672235 26 C 4.023643 4.382610 4.427036 11.345402 4.659533 27 C 4.397732 4.502632 5.181923 11.509089 4.787844 28 C 5.483457 5.080324 6.531408 12.822022 5.635277 29 C 6.176067 5.530509 7.208081 13.915274 6.306247 30 C 5.916410 5.428756 6.690540 13.790251 6.208805 31 C 4.909165 4.873859 5.366007 12.571993 5.434688 32 H 2.101058 2.151169 6.370473 9.683245 1.081943 33 H 3.232411 2.149312 6.169836 12.299586 3.147114 34 H 3.262022 5.057113 1.907288 8.163255 4.409796 35 H 5.086764 6.131313 3.322083 10.947810 6.144510 36 H 6.908590 8.932528 3.350790 7.717421 8.207718 37 H 6.922009 9.124901 4.073555 5.635897 8.125390 38 H 8.110298 10.341138 5.835954 3.493201 9.152154 39 H 6.645741 8.713375 4.891958 3.494518 7.515252 40 H 5.142709 7.242230 2.525482 5.647382 6.241082 41 H 4.189137 4.576775 4.923734 10.699352 4.595936 42 H 7.123961 6.257386 8.281095 14.916245 7.131942 43 H 6.713338 6.094538 7.452685 14.704768 6.976036 44 H 3.262761 3.955171 4.085979 10.978895 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985253 2.990137 9.638232 6.683538 47 H 6.642760 7.932542 3.470417 10.546415 7.752801 48 H 6.086724 6.954825 4.179230 11.326941 6.993700 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214538 4.789574 4.817727 3.915581 4.672536 18 C 6.681033 4.387800 4.270130 3.670766 4.346688 19 C 10.394227 8.972026 8.928024 8.919940 9.263375 20 C 7.400213 5.369016 5.282798 4.933538 5.478287 21 C 8.386848 6.411912 6.528340 6.146304 6.769058 22 C 9.268976 7.492023 7.594925 7.344603 7.885188 23 C 9.275340 7.683391 7.629001 7.543366 7.934270 24 C 8.393027 6.839667 6.597889 6.599035 6.872944 25 C 7.414545 5.641172 5.342675 5.237062 5.562512 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372148 4.400193 3.851721 4.424444 4.634136 31 C 3.676205 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637668 7.643383 33 H 1.081055 2.858711 3.601430 4.874306 5.925384 34 H 4.414063 2.665860 1.923667 2.470438 3.065846 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131690 5.747494 5.877020 4.951738 5.671658 37 H 8.625735 6.564972 6.820703 6.312898 7.046771 38 H 10.104090 8.352790 8.556484 8.275317 8.863563 39 H 8.645891 7.296818 6.939012 7.074727 7.214828 40 H 6.869120 5.155103 4.627029 4.613639 4.791259 41 H 4.047168 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013521 5.081059 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774380 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224445 7.967943 12.730926 9.097448 31 C 4.534338 6.862814 6.616153 11.491721 7.770022 32 H 6.777425 7.956295 7.073799 8.928084 7.173409 33 H 5.731559 7.623408 7.225594 11.307013 8.092833 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080603 2.216027 6.607631 2.940738 37 H 4.829015 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379931 5.139743 5.008942 9.885367 6.130799 45 H 2.556609 3.927226 3.540233 8.132838 4.485810 46 H 2.766990 4.796155 4.187604 8.573798 5.083959 47 H 2.690425 4.482094 4.395357 9.435856 5.582047 48 H 3.436361 5.706848 5.403199 10.241530 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036428 9.077382 9.031161 7.922437 6.712279 27 C 8.698173 9.605369 9.359122 8.136806 7.052798 28 C 10.081423 10.988590 10.717536 9.473037 8.413659 29 C 10.846771 11.853617 11.708623 10.518430 9.377619 30 C 10.332341 11.439342 11.457360 10.361721 9.131675 31 C 8.978988 10.109991 10.189820 9.146859 7.884978 32 H 7.949187 8.401133 8.133629 7.370159 6.859632 33 H 9.105768 10.072924 10.137729 9.239318 8.180737 34 H 5.103200 5.998821 5.846317 4.729858 3.535674 35 H 6.804423 8.074367 8.403194 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247650 9.040217 8.662874 7.388792 6.406110 42 H 11.923836 12.919579 12.745510 11.534610 10.415794 43 H 11.065138 12.224337 12.325102 11.275014 10.012252 44 H 7.095309 8.254039 8.567335 7.791125 6.554756 45 H 5.426179 6.526813 6.825726 6.107302 4.917459 46 H 6.440709 7.428298 7.307541 6.150633 4.920061 47 H 6.779487 7.936277 8.091799 7.127113 5.814758 48 H 7.831960 8.934998 8.935018 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627698 5.616331 6.436198 7.197894 7.207491 33 H 3.174465 3.708077 4.121958 4.109839 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302186 8.312451 9.600738 10.033387 9.220700 37 H 8.340743 9.143909 10.514531 11.166457 10.527537 38 H 10.055710 10.629365 12.014953 12.850715 12.390330 39 H 8.144583 8.173922 9.455435 10.593006 10.578298 40 H 5.893378 6.117240 7.455100 8.467740 8.313724 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653416 4.731939 5.436452 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040851 4.990946 0.000000 35 H 2.835397 7.123699 4.775461 3.474625 0.000000 36 H 7.860978 8.761015 8.544538 5.215984 5.207847 37 H 9.150458 8.404581 9.278516 5.631554 6.818166 38 H 11.044744 9.156230 10.911019 7.022309 8.942667 39 H 9.441100 7.424083 9.518133 5.019116 8.084067 40 H 7.126766 6.495239 7.597658 2.752086 5.630489 41 H 3.369654 5.280619 4.270401 3.172604 4.523829 42 H 3.390749 7.979095 4.876922 6.933497 6.066673 43 H 2.136507 7.995589 4.120279 6.556898 4.579151 44 H 2.813146 5.156260 2.673829 3.644904 2.556496 45 H 4.109435 4.603037 3.785246 2.558525 3.022949 46 H 4.246890 7.426849 6.270544 2.645876 3.063030 47 H 4.426081 8.601688 6.839896 3.874087 2.512168 48 H 3.062226 7.887437 5.749498 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302938 4.960188 4.306942 0.000000 40 H 4.764179 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804103 10.085938 7.324301 5.425789 42 H 11.096137 12.249505 13.922059 11.567572 9.485573 43 H 9.734727 11.177378 13.144238 11.543603 9.235703 44 H 6.030645 7.107284 9.061329 8.306236 6.113451 45 H 4.832604 5.528785 7.345104 6.678504 4.606635 46 H 5.807073 6.876319 8.453215 6.377334 4.041529 47 H 5.372201 6.965003 8.864983 7.545796 5.158459 48 H 6.702993 8.111935 9.924032 8.087230 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482282 5.996111 4.538615 0.000000 45 H 4.566528 7.201921 6.089776 1.771802 0.000000 46 H 3.494510 6.390564 6.054323 4.766696 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824703 48 H 3.557334 5.128206 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672072672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1282 222. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000007 0.000000737 0.000000248 2 9 0.000000319 0.000001096 0.000000680 3 9 -0.000000452 0.000000349 -0.000000128 4 8 -0.000000168 -0.000000056 -0.000000093 5 7 0.000000640 -0.000000012 0.000000306 6 7 0.000000893 -0.000000712 0.000000192 7 7 0.000000903 -0.000000519 0.000000428 8 7 -0.000000286 0.000000083 -0.000000085 9 7 -0.000000402 -0.000002061 -0.000001140 10 6 0.000000952 -0.000000750 0.000000238 11 6 0.000001054 -0.000000093 0.000000405 12 6 0.000000397 0.000000100 0.000000414 13 6 0.000000056 0.000000345 0.000000082 14 6 -0.000000196 0.000000692 0.000000215 15 6 -0.000000613 0.000000788 -0.000000032 16 6 -0.000000085 0.000000494 0.000000011 17 6 0.000000003 0.000000262 0.000000134 18 6 -0.000000117 -0.000000105 0.000000007 19 6 -0.000000322 -0.000001761 -0.000000933 20 6 -0.000000194 -0.000000493 -0.000000241 21 6 -0.000000020 -0.000000624 -0.000000384 22 6 -0.000000126 -0.000001019 -0.000000517 23 6 -0.000000366 -0.000001264 -0.000000771 24 6 -0.000000454 -0.000001147 -0.000000847 25 6 -0.000000430 -0.000000744 -0.000000522 26 6 -0.000000020 0.000000548 0.000000196 27 6 -0.000000258 0.000000373 0.000000029 28 6 -0.000000220 0.000000472 0.000000158 29 6 -0.000000126 0.000000924 0.000000290 30 6 0.000000060 0.000001115 0.000000499 31 6 0.000000172 0.000000864 0.000000568 32 1 0.000001009 -0.000001132 0.000000104 33 1 0.000000931 0.000000160 0.000000662 34 1 -0.000000163 -0.000000139 -0.000000149 35 1 -0.000000036 0.000000925 0.000000392 36 1 0.000000052 0.000000275 0.000000153 37 1 0.000000144 -0.000000435 -0.000000126 38 1 0.000000043 -0.000001166 -0.000000495 39 1 -0.000000618 -0.000001358 -0.000000944 40 1 -0.000000528 -0.000000620 -0.000000589 41 1 -0.000000341 0.000000065 -0.000000203 42 1 -0.000000155 0.000001047 0.000000351 43 1 0.000000187 0.000001397 0.000000725 44 1 0.000000654 0.000000472 0.000000550 45 1 0.000000531 0.000000049 0.000000375 46 1 -0.000000819 0.000000540 -0.000000247 47 1 -0.000000799 0.000001042 -0.000000008 48 1 -0.000000690 0.000000996 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000609 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 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= 4.18D-11 DEPred=-1.05D-11 R=-3.98D+00 Trust test=-3.98D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.92752799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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=-1.105643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979446 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480475 5 7 0 1.110917 11.214485 5.090747 6 7 0 2.125433 10.941169 5.939222 7 7 0 2.681424 12.650970 4.565656 8 7 0 -0.489312 7.380103 6.492298 9 7 0 3.766264 4.199826 11.972367 10 6 0 3.039730 11.827375 5.584465 11 6 0 1.459925 12.231517 4.281597 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379648 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277660 8.054277 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681880 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787107 10.912868 23 6 0 2.016337 5.273739 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302957 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997224 11.884347 6.085026 33 1 0 0.802067 12.631993 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070013 8.960849 37 1 0 -1.020647 6.776363 10.485665 38 1 0 0.630867 5.739852 11.979838 39 1 0 3.190876 4.948675 8.607875 40 1 0 1.514000 5.969804 7.105395 41 1 0 1.960971 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986531 43 1 0 -1.566011 11.471824 0.357068 44 1 0 -0.941690 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637531 48 1 0 -1.371435 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446980 3.884315 5.610105 2.852396 0.000000 6 N 5.938579 5.186280 6.195709 3.086686 1.350502 7 N 7.632997 5.326325 5.677807 4.515629 2.192191 8 N 2.556053 5.270876 7.406149 2.760566 4.384924 9 N 9.349230 12.699510 13.141587 9.011318 10.179048 10 C 7.218844 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018790 5.280794 3.826973 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977154 5.927498 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179320 20 C 3.982868 7.642690 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054029 22 C 6.073834 9.959764 11.624503 6.958518 7.964806 23 C 6.764682 10.225740 11.204230 6.763327 8.012103 24 C 6.297185 9.316378 9.898750 5.606884 7.152291 25 C 4.981851 7.997037 8.962366 4.469012 6.128730 26 C 5.267951 2.374889 3.627073 2.359808 3.018254 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682700 32 H 8.006538 6.919785 6.823519 4.796579 3.125392 33 H 6.777099 3.412555 5.102271 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746237 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673293 7.979547 8.812584 39 H 7.122449 9.755136 9.735643 5.795069 7.480428 40 H 4.926394 7.377040 7.952531 3.622063 5.632759 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150805 2.316419 6.159255 3.361929 2.072212 45 H 3.497258 3.846016 6.772769 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463550 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452412 6.445739 0.000000 9 N 9.194393 11.289734 7.632513 0.000000 10 C 1.321800 1.358184 5.749481 9.975603 0.000000 11 C 2.203547 1.322380 5.676525 11.356725 2.087242 12 C 2.434906 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011736 4.295824 14 C 4.612068 5.903651 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172189 10.364939 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252663 7.378514 1.378669 6.862472 6.560190 19 C 8.261074 10.413468 6.486665 1.163211 9.126802 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555211 8.806957 3.732658 4.832392 7.736117 22 C 7.280491 9.532285 4.877856 3.510303 8.354863 23 C 7.206984 9.422752 5.089866 2.592215 8.190858 24 C 6.385359 8.562258 4.252121 3.510843 7.372988 25 C 5.552253 7.754805 2.871219 4.833503 6.672291 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509094 4.787840 28 C 5.483446 5.080329 6.531409 12.822027 5.635270 29 C 6.176056 5.530508 7.208082 13.915279 6.306239 30 C 5.916401 5.428752 6.690540 13.790254 6.208796 31 C 4.909157 4.873856 5.366007 12.571997 5.434681 32 H 2.101058 2.151169 6.370486 9.683284 1.081943 33 H 3.232411 2.149312 6.169841 12.299605 3.147114 34 H 3.262025 5.057126 1.907289 8.163258 4.409805 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207713 37 H 6.921962 9.124848 4.073549 5.635898 8.125340 38 H 8.110269 10.341104 5.835951 3.493201 9.152123 39 H 6.645815 8.713462 4.891963 3.494518 7.515342 40 H 5.142789 7.242316 2.525489 5.647383 6.241172 41 H 4.189127 4.576786 4.923737 10.699357 4.595934 42 H 7.123949 6.257385 8.281096 14.916250 7.131933 43 H 6.713330 6.094530 7.452685 14.704771 6.976027 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767045 9.223698 3.752561 46 H 5.647805 6.985264 2.990132 9.638223 6.683542 47 H 6.642759 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179227 11.326934 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672540 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394247 8.972031 8.928027 8.919940 9.263369 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268960 7.492007 7.594916 7.344599 7.885189 23 C 9.275356 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597903 6.599037 6.872933 25 C 7.414589 5.641197 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655283 29 C 4.715291 5.090103 4.354547 5.125932 5.093428 30 C 4.372147 4.400193 3.851721 4.424443 4.634138 31 C 3.676204 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637670 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414074 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131677 5.747483 5.877017 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863566 39 H 8.645962 7.296857 6.939036 7.074732 7.214813 40 H 6.869193 5.155149 4.627059 4.613645 4.791241 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547982 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777429 7.956295 7.073808 8.928120 7.173425 33 H 5.731556 7.623394 7.225590 11.307030 8.092836 34 H 2.423436 4.173218 3.158108 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752856 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671935 13.627275 9.876284 44 H 3.379925 5.139729 5.008934 9.885371 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187603 8.573790 5.083955 47 H 2.690426 4.482102 4.395358 9.435848 5.582045 48 H 3.436361 5.706852 5.403198 10.241523 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712294 27 C 8.698163 9.605361 9.359125 8.136822 7.052814 28 C 10.081413 10.988583 10.717539 9.473052 8.413675 29 C 10.846760 11.853608 11.708625 10.518444 9.377633 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949169 8.401124 8.133659 7.370227 6.859695 33 H 9.105743 10.072906 10.137742 9.239359 8.180776 34 H 5.103189 5.998813 5.846319 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252797 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247642 9.040210 8.662879 7.388809 6.406128 42 H 11.923826 12.919571 12.745513 11.534624 10.415808 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567337 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107325 4.917485 46 H 6.440711 7.428298 7.307533 6.150618 4.920046 47 H 6.779496 7.936283 8.091793 7.127096 5.814741 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197883 7.207481 33 H 3.174476 3.708096 4.121977 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340720 9.143889 10.514511 11.166435 10.527514 38 H 10.055695 10.629351 12.014939 12.850700 12.390314 39 H 8.144607 8.173948 9.455461 10.593030 10.578321 40 H 5.893406 6.117270 7.455127 8.467766 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937796 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471668 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040860 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544520 5.215982 5.207847 37 H 9.150434 8.404532 9.278463 5.631534 6.818158 38 H 11.044728 9.156199 10.910985 7.022295 8.942662 39 H 9.441122 7.424184 9.518198 5.019139 8.084073 40 H 7.126791 6.495335 7.597725 2.752123 5.630496 41 H 3.369654 5.280614 4.270422 3.172605 4.523830 42 H 3.390749 7.979082 4.876935 6.933497 6.066671 43 H 2.136507 7.995578 4.120279 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022952 46 H 4.246893 7.426853 6.270556 2.645873 3.063030 47 H 4.426081 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741716 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324329 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030631 7.107240 9.061300 8.306271 6.113491 45 H 4.832593 5.528739 7.345075 6.678541 4.606681 46 H 5.807078 6.876325 8.453218 6.377314 4.041504 47 H 5.372211 6.965021 8.864995 7.545771 5.158428 48 H 6.702998 8.111938 9.924034 8.087217 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766695 4.410516 47 H 4.896104 6.869987 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669288820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2224 1098. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000060 0.000000698 0.000000393 2 9 0.000000309 0.000001114 0.000000666 3 9 -0.000000451 0.000000331 -0.000000108 4 8 -0.000000117 -0.000000042 -0.000000130 5 7 0.000000686 -0.000000326 0.000000362 6 7 0.000000671 -0.000000503 0.000000259 7 7 0.000001171 -0.000000611 0.000000458 8 7 -0.000000079 0.000000053 -0.000000168 9 7 -0.000000429 -0.000002051 -0.000001165 10 6 0.000000967 -0.000000693 0.000000082 11 6 0.000000871 -0.000000044 0.000000534 12 6 0.000000552 0.000000228 0.000000332 13 6 -0.000000014 0.000000274 0.000000223 14 6 -0.000000174 0.000000628 0.000000174 15 6 -0.000000681 0.000000853 -0.000000008 16 6 -0.000000241 0.000000441 0.000000165 17 6 -0.000000107 0.000000305 0.000000070 18 6 -0.000000185 -0.000000014 -0.000000099 19 6 -0.000000383 -0.000001692 -0.000000987 20 6 -0.000000166 -0.000000477 -0.000000383 21 6 -0.000000060 -0.000000659 -0.000000240 22 6 -0.000000091 -0.000001066 -0.000000513 23 6 -0.000000255 -0.000001333 -0.000000740 24 6 -0.000000444 -0.000001140 -0.000000715 25 6 -0.000000380 -0.000000717 -0.000000595 26 6 -0.000000016 0.000000521 0.000000240 27 6 -0.000000183 0.000000315 0.000000015 28 6 -0.000000298 0.000000582 0.000000006 29 6 -0.000000100 0.000000885 0.000000362 30 6 0.000000093 0.000001081 0.000000560 31 6 0.000000079 0.000000949 0.000000388 32 1 0.000001009 -0.000001162 0.000000104 33 1 0.000000896 0.000000214 0.000000601 34 1 -0.000000172 -0.000000137 -0.000000169 35 1 -0.000000024 0.000000945 0.000000398 36 1 0.000000007 0.000000290 0.000000116 37 1 0.000000129 -0.000000473 -0.000000120 38 1 0.000000015 -0.000001175 -0.000000506 39 1 -0.000000621 -0.000001324 -0.000000960 40 1 -0.000000507 -0.000000607 -0.000000571 41 1 -0.000000328 0.000000034 -0.000000152 42 1 -0.000000157 0.000001039 0.000000380 43 1 0.000000209 0.000001385 0.000000732 44 1 0.000000642 0.000000466 0.000000622 45 1 0.000000542 0.000000053 0.000000323 46 1 -0.000000777 0.000000534 -0.000000228 47 1 -0.000000781 0.000001039 -0.000000018 48 1 -0.000000687 0.000000988 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000028 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= -3.27D-11 DEPred=-1.11D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.24726023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 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2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-3.862665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979443 6.699204 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391253 9.345361 -0.041545 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110921 11.214481 5.090747 6 7 0 2.125433 10.941164 5.939228 7 7 0 2.681439 12.650954 4.565653 8 7 0 -0.489315 7.380107 6.492299 9 7 0 3.766271 4.199840 11.972367 10 6 0 3.039737 11.827363 5.584468 11 6 0 1.459938 12.231506 4.281593 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352521 8.344487 4.379650 15 6 0 -1.369707 7.119357 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183646 7.277655 8.054276 18 6 0 -0.864022 7.030414 7.772158 19 6 0 2.981167 4.681891 11.262227 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110571 6.362932 10.063666 22 6 0 0.820033 5.787089 10.912865 23 6 0 2.016341 5.273746 10.389948 24 6 0 2.265931 5.345733 9.012311 25 6 0 1.325509 5.920982 8.171959 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302954 9.709536 0.659562 29 6 0 0.339075 10.493223 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099959 32 1 0 3.997229 11.884332 6.085032 33 1 0 0.802085 12.631982 3.522957 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733842 7.070007 8.960847 37 1 0 -1.020667 6.776323 10.485661 38 1 0 0.630851 5.739818 11.979833 39 1 0 3.190898 4.948722 8.607879 40 1 0 1.514018 5.969844 7.105400 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462184 10.806225 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941686 11.087885 4.836112 45 1 0 -0.251798 10.115167 6.146514 46 1 0 -0.489980 6.497028 3.635539 47 1 0 -2.265063 6.519399 3.637533 48 1 0 -1.371444 7.427340 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446986 3.884319 5.610106 2.852394 0.000000 6 N 5.938581 5.186283 6.195716 3.086688 1.350502 7 N 7.633004 5.326330 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179036 10 C 7.218847 5.844813 6.183275 4.074113 2.083198 11 C 6.596152 4.018794 5.280786 3.826966 1.345691 12 C 4.088701 3.015403 5.833691 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927501 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179309 20 C 3.982868 7.642692 9.472002 4.748935 6.060293 21 C 4.699279 8.734448 10.829095 6.071583 7.054041 22 C 6.073834 9.959770 11.624505 6.958522 7.964813 23 C 6.764682 10.225740 11.204225 6.763324 8.012094 24 C 6.297186 9.316372 9.898739 5.606875 7.152267 25 C 4.981853 7.997031 8.962356 4.469001 6.128707 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949713 5.155984 30 C 6.931760 2.343705 3.610220 4.799927 4.715115 31 C 5.611390 1.354436 4.068841 3.688089 3.682702 32 H 8.006540 6.919790 6.823524 4.796577 3.125392 33 H 6.777110 3.412560 5.102256 4.320579 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746252 11.360600 6.574184 7.303835 38 H 6.770122 10.822111 12.673298 7.979554 8.812599 39 H 7.122450 9.755124 9.735625 5.795053 7.480391 40 H 4.926397 7.377027 7.952514 3.622042 5.632719 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150815 2.316420 6.159254 3.361929 2.072212 45 H 3.497264 3.846016 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471330 2.630654 5.189883 47 H 3.463544 4.388917 6.572896 3.945770 5.962625 48 H 4.611342 3.467547 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445733 0.000000 9 N 9.194377 11.289712 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975581 0.000000 11 C 2.203547 1.322380 5.676521 11.356709 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422617 2.970498 10.011733 4.295823 14 C 4.612068 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172191 10.364943 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038451 8.044369 2.306736 7.760535 7.354150 18 C 5.252660 7.378511 1.378669 6.862473 6.560185 19 C 8.261059 10.413448 6.486665 1.163211 9.126782 20 C 5.643294 7.882908 2.462904 5.393126 6.869455 21 C 6.555220 8.806968 3.732660 4.832392 7.736127 22 C 7.280496 9.532291 4.877858 3.510303 8.354867 23 C 7.206972 9.422737 5.089866 2.592215 8.190841 24 C 6.385330 8.562223 4.252119 3.510843 7.372951 25 C 5.552224 7.754773 2.871217 4.833503 6.672257 26 C 4.023640 4.382610 4.427036 11.345403 4.659531 27 C 4.397728 4.502633 5.181923 11.509089 4.787842 28 C 5.483452 5.080325 6.531408 12.822022 5.635273 29 C 6.176063 5.530508 7.208081 13.915275 6.306243 30 C 5.916406 5.428754 6.690540 13.790251 6.208801 31 C 4.909162 4.873858 5.366007 12.571994 5.434685 32 H 2.101058 2.151168 6.370478 9.683258 1.081943 33 H 3.232411 2.149312 6.169838 12.299591 3.147114 34 H 3.262023 5.057118 1.907288 8.163255 4.409800 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908588 8.932523 3.350790 7.717421 8.207714 37 H 6.921987 9.124877 4.073553 5.635897 8.125366 38 H 8.110282 10.341120 5.835953 3.493201 9.152138 39 H 6.645771 8.713410 4.891960 3.494518 7.515288 40 H 5.142743 7.242265 2.525485 5.647382 6.241120 41 H 4.189133 4.576778 4.923734 10.699352 4.595935 42 H 7.123956 6.257384 8.281095 14.916245 7.131937 43 H 6.713335 6.094535 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767044 9.223694 3.752560 46 H 5.647807 6.985257 2.990135 9.638229 6.683540 47 H 6.642760 7.932543 3.470416 10.546412 7.752802 48 H 6.086723 6.954826 4.179228 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214533 4.789569 4.817726 3.915581 4.672538 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394233 8.972027 8.928024 8.919940 9.263373 20 C 7.400214 5.369015 5.282798 4.933538 5.478287 21 C 8.386837 6.411902 6.528334 6.146303 6.769059 22 C 9.268967 7.492015 7.594920 7.344601 7.885189 23 C 9.275345 7.683392 7.629001 7.543365 7.934268 24 C 8.393045 6.839676 6.597895 6.599035 6.872940 25 C 7.414562 5.641182 5.342681 5.237063 5.562508 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752177 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601433 4.874306 5.925387 34 H 4.414067 2.665861 1.923668 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131684 5.747489 5.877018 4.951739 5.671661 37 H 8.625711 6.564953 6.820692 6.312894 7.046774 38 H 10.104073 8.352777 8.556476 8.275315 8.863564 39 H 8.645919 7.296834 6.939021 7.074729 7.214821 40 H 6.869150 5.155123 4.627042 4.613641 4.791252 41 H 4.047172 3.828713 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056733 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091290 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756146 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224444 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777426 7.956294 7.073802 8.928096 7.173414 33 H 5.731558 7.623402 7.225592 11.307018 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866414 5.069155 4.648098 2.675473 3.408062 39 H 6.187460 5.883547 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379929 5.139737 5.008938 9.885368 6.130798 45 H 2.556608 3.927221 3.540231 8.132839 4.485809 46 H 2.766990 4.796157 4.187603 8.573795 5.083958 47 H 2.690425 4.482098 4.395358 9.435853 5.582046 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036422 9.077377 9.031161 7.922442 6.712284 27 C 8.698168 9.605364 9.359122 8.136812 7.052804 28 C 10.081418 10.988586 10.717536 9.473042 8.413665 29 C 10.846765 11.853612 11.708623 10.518435 9.377624 30 C 10.332336 11.439337 11.457360 10.361726 9.131680 31 C 8.978982 10.109986 10.189819 9.146864 7.884983 32 H 7.949177 8.401126 8.133638 7.370186 6.859657 33 H 9.105757 10.072915 10.137733 9.239333 8.180752 34 H 5.103194 5.998817 5.846317 4.729864 3.535681 35 H 6.804421 8.074366 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247645 9.040212 8.662874 7.388798 6.406116 42 H 11.923831 12.919574 12.745509 11.534614 10.415799 43 H 11.065133 12.224332 12.325102 11.275019 10.012257 44 H 7.095298 8.254030 8.567335 7.791134 6.554764 45 H 5.426167 6.526804 6.825726 6.107311 4.917470 46 H 6.440710 7.428298 7.307538 6.150626 4.920054 47 H 6.779491 7.936280 8.091797 7.127106 5.814751 48 H 7.831961 8.934998 8.935016 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616328 6.436193 7.197889 7.207487 33 H 3.174468 3.708084 4.121964 4.109843 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059887 4.106801 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340733 9.143900 10.514522 11.166447 10.527527 38 H 10.055703 10.629358 12.014945 12.850707 12.390323 39 H 8.144592 8.173932 9.455444 10.593015 10.578307 40 H 5.893389 6.117252 7.455110 8.467750 8.313734 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436454 5.219780 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926337 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040854 4.990951 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860976 8.761013 8.544530 5.215983 5.207847 37 H 9.150447 8.404557 9.278492 5.631544 6.818163 38 H 11.044737 9.156213 10.911003 7.022302 8.942665 39 H 9.441109 7.424124 9.518158 5.019125 8.084069 40 H 7.126776 6.495279 7.597686 2.752101 5.630492 41 H 3.369654 5.280616 4.270408 3.172604 4.523830 42 H 3.390749 7.979089 4.876926 6.933497 6.066673 43 H 2.136507 7.995584 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022950 46 H 4.246891 7.426851 6.270548 2.645875 3.063030 47 H 4.426081 8.601689 6.839897 3.874086 2.512167 48 H 3.062227 7.887437 5.749501 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804094 10.085931 7.324311 5.425802 42 H 11.096136 12.249496 13.922052 11.567581 9.485583 43 H 9.734725 11.177368 13.144230 11.543611 9.235712 44 H 6.030639 7.107265 9.061316 8.306251 6.113468 45 H 4.832599 5.528764 7.345090 6.678519 4.606654 46 H 5.807076 6.876322 8.453216 6.377326 4.041518 47 H 5.372206 6.965011 8.864989 7.545785 5.158446 48 H 6.702996 8.111937 9.924033 8.087224 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054324 4.766695 4.410517 47 H 4.896103 6.869987 5.981360 4.904995 4.824704 48 H 3.557334 5.128208 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671613300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000008 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2643 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 356. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1282 222. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000010 0.000000734 0.000000288 2 9 0.000000326 0.000001093 0.000000680 3 9 -0.000000447 0.000000343 -0.000000125 4 8 -0.000000165 -0.000000058 -0.000000080 5 7 0.000000693 -0.000000058 0.000000345 6 7 0.000000811 -0.000000675 0.000000177 7 7 0.000000979 -0.000000510 0.000000425 8 7 -0.000000215 0.000000064 -0.000000082 9 7 -0.000000369 -0.000002087 -0.000001108 10 6 0.000000942 -0.000000765 0.000000221 11 6 0.000000947 -0.000000126 0.000000417 12 6 0.000000469 0.000000151 0.000000393 13 6 0.000000055 0.000000331 0.000000123 14 6 -0.000000183 0.000000660 0.000000198 15 6 -0.000000635 0.000000807 -0.000000034 16 6 -0.000000140 0.000000489 0.000000080 17 6 -0.000000008 0.000000282 0.000000096 18 6 -0.000000141 -0.000000086 -0.000000036 19 6 -0.000000529 -0.000001622 -0.000001123 20 6 -0.000000189 -0.000000478 -0.000000300 21 6 -0.000000024 -0.000000637 -0.000000303 22 6 0.000000009 -0.000001080 -0.000000553 23 6 -0.000000270 -0.000001324 -0.000000701 24 6 -0.000000475 -0.000001158 -0.000000682 25 6 -0.000000376 -0.000000762 -0.000000546 26 6 -0.000000028 0.000000543 0.000000193 27 6 -0.000000234 0.000000357 0.000000022 28 6 -0.000000250 0.000000507 0.000000116 29 6 -0.000000119 0.000000911 0.000000309 30 6 0.000000070 0.000001105 0.000000519 31 6 0.000000147 0.000000888 0.000000516 32 1 0.000001028 -0.000001138 0.000000117 33 1 0.000000927 0.000000181 0.000000652 34 1 -0.000000176 -0.000000130 -0.000000163 35 1 -0.000000031 0.000000937 0.000000388 36 1 0.000000035 0.000000275 0.000000154 37 1 0.000000128 -0.000000434 -0.000000129 38 1 0.000000023 -0.000001154 -0.000000519 39 1 -0.000000645 -0.000001343 -0.000000961 40 1 -0.000000532 -0.000000620 -0.000000585 41 1 -0.000000345 0.000000061 -0.000000191 42 1 -0.000000156 0.000001046 0.000000357 43 1 0.000000192 0.000001394 0.000000725 44 1 0.000000652 0.000000464 0.000000571 45 1 0.000000530 0.000000052 0.000000354 46 1 -0.000000807 0.000000538 -0.000000241 47 1 -0.000000795 0.000001038 -0.000000013 48 1 -0.000000689 0.000000990 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000031 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= -4.55D-13 DEPred=-3.86D-12 R= 1.18D-01 Trust test= 1.18D-01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.09314252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 -0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 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0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-8.035470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979448 6.699204 2 9 0 -1.993401 10.817130 2.790042 3 9 0 2.391261 9.345371 -0.041542 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110914 11.214486 5.090747 6 7 0 2.125430 10.941169 5.939222 7 7 0 2.681418 12.650974 4.565659 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766263 4.199823 11.972365 10 6 0 3.039726 11.827378 5.584466 11 6 0 1.459920 12.231520 4.281600 12 6 0 -0.109711 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379647 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475288 7.895656 5.810215 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981161 4.681878 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110554 6.362964 10.063670 22 6 0 0.820048 5.787117 10.912868 23 6 0 2.016337 5.273737 10.389947 24 6 0 2.265913 5.345691 9.012306 25 6 0 1.325493 5.920945 8.171954 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493226 0.044144 30 6 0 -0.779463 10.860588 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997220 11.884351 6.085027 33 1 0 0.802061 12.631997 3.522970 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979387 4.143953 36 1 0 -2.733836 7.070017 8.960850 37 1 0 -1.020636 6.776384 10.485667 38 1 0 0.630878 5.739872 11.979840 39 1 0 3.190866 4.948652 8.607871 40 1 0 1.513990 5.969782 7.105391 41 1 0 1.960974 8.672121 2.421674 42 1 0 0.462188 10.806229 -0.986530 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941693 11.087879 4.836112 45 1 0 -0.251799 10.115163 6.146514 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371432 7.427333 2.407500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446976 3.884315 5.610105 2.852397 0.000000 6 N 5.938576 5.186279 6.195707 3.086685 1.350502 7 N 7.632993 5.326325 5.677808 4.515630 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179049 10 C 7.218840 5.844808 6.183271 4.074117 2.083198 11 C 6.596139 4.018790 5.280796 3.826975 1.345691 12 C 4.088690 3.015402 5.833691 2.422628 1.446305 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715548 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268571 17 C 1.714640 6.346353 9.526146 4.977153 5.927494 18 C 2.543228 6.358945 8.775521 4.072237 5.347594 19 C 8.188872 11.582983 12.242194 7.976692 9.179321 20 C 3.982868 7.642690 9.472004 4.748936 6.060296 21 C 4.699279 8.734436 10.829088 6.071573 7.054021 22 C 6.073835 9.959761 11.624499 6.958514 7.964799 23 C 6.764681 10.225740 11.204229 6.763326 8.012104 24 C 6.297185 9.316381 9.898753 5.606888 7.152300 25 C 4.981851 7.997041 8.962369 4.469016 6.128740 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155982 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006535 6.919785 6.823516 4.796579 3.125392 33 H 6.777094 3.412555 5.102275 4.320591 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257271 10.605985 6.040931 6.851016 37 H 4.423468 8.746230 11.360584 6.574165 7.303794 38 H 6.770124 10.822097 12.673287 7.979541 8.812572 39 H 7.122448 9.755141 9.735648 5.795076 7.480443 40 H 4.926393 7.377046 7.952538 3.622073 5.632777 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374136 2.555514 4.510065 5.769501 5.444252 44 H 4.150801 2.316419 6.159255 3.361929 2.072212 45 H 3.497253 3.846016 6.772768 2.721229 2.044539 46 H 4.208532 4.651719 5.471335 2.630653 5.189885 47 H 3.463554 4.388917 6.572898 3.945770 5.962625 48 H 4.611347 3.467550 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445741 0.000000 9 N 9.194395 11.289736 7.632512 0.000000 10 C 1.321800 1.358184 5.749482 9.975605 0.000000 11 C 2.203547 1.322380 5.676526 11.356727 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298016 4.422621 2.970499 10.011735 4.295824 14 C 4.612068 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945643 3.172187 10.364937 6.792593 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038447 8.044362 2.306736 7.760533 7.354145 18 C 5.252662 7.378513 1.378669 6.862472 6.560189 19 C 8.261076 10.413470 6.486665 1.163211 9.126804 20 C 5.643301 7.882915 2.462904 5.393125 6.869464 21 C 6.555201 8.806947 3.732657 4.832392 7.736107 22 C 7.280483 9.532277 4.877856 3.510302 8.354854 23 C 7.206986 9.422754 5.089865 2.592215 8.190860 24 C 6.385370 8.562271 4.252121 3.510843 7.373001 25 C 5.552265 7.754817 2.871220 4.833503 6.672304 26 C 4.023634 4.382613 4.427037 11.345405 4.659528 27 C 4.397720 4.502639 5.181924 11.509093 4.787839 28 C 5.483443 5.080329 6.531409 12.822026 5.635268 29 C 6.176054 5.530509 7.208082 13.915278 6.306237 30 C 5.916400 5.428752 6.690540 13.790254 6.208795 31 C 4.909156 4.873856 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370487 9.683287 1.081943 33 H 3.232411 2.149312 6.169842 12.299607 3.147114 34 H 3.262025 5.057128 1.907289 8.163257 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908583 8.932512 3.350790 7.717417 8.207708 37 H 6.921945 9.124829 4.073547 5.635898 8.125321 38 H 8.110255 10.341089 5.835950 3.493201 9.152108 39 H 6.645833 8.713483 4.891964 3.494517 7.515363 40 H 5.142810 7.242338 2.525491 5.647382 6.241195 41 H 4.189125 4.576787 4.923737 10.699356 4.595934 42 H 7.123947 6.257385 8.281096 14.916249 7.131931 43 H 6.713329 6.094530 7.452685 14.704770 6.976026 44 H 3.262763 3.955167 4.085977 10.978901 4.118081 45 H 2.525169 4.187267 2.767046 9.223699 3.752562 46 H 5.647805 6.985265 2.990130 9.638220 6.683543 47 H 6.642759 7.932547 3.470413 10.546404 7.752803 48 H 6.086719 6.954831 4.179226 11.326931 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214523 4.789561 4.817723 3.915582 4.672542 18 C 6.681031 4.387794 4.270128 3.670766 4.346688 19 C 10.394249 8.972032 8.928026 8.919939 9.263367 20 C 7.400218 5.369014 5.282798 4.933538 5.478285 21 C 8.386816 6.411883 6.528323 6.146299 6.769061 22 C 9.268953 7.492001 7.594912 7.344598 7.885189 23 C 9.275357 7.683395 7.629003 7.543365 7.934263 24 C 8.393083 6.839697 6.597907 6.599037 6.872930 25 C 7.414599 5.641204 5.342695 5.237065 5.562498 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588007 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655284 29 C 4.715292 5.090102 4.354547 5.125932 5.093429 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637670 7.643384 33 H 1.081055 2.858711 3.601440 4.874309 5.925394 34 H 4.414077 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131672 5.747479 5.877015 4.951739 5.671666 37 H 8.625666 6.564917 6.820671 6.312888 7.046779 38 H 10.104044 8.352754 8.556462 8.275311 8.863567 39 H 8.645979 7.296868 6.939042 7.074733 7.214808 40 H 6.869212 5.155163 4.627068 4.613646 4.791236 41 H 4.047183 3.828714 2.726225 3.862670 3.817601 42 H 5.547982 6.138404 5.438438 6.176504 6.056736 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717194 1.091096 2.189653 2.811292 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756145 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875443 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862808 6.616150 11.491723 7.770021 32 H 6.777429 7.956292 7.073807 8.928123 7.173425 33 H 5.731556 7.623390 7.225589 11.307031 8.092836 34 H 2.423436 4.173217 3.158107 7.099992 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163398 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187462 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627274 9.876284 44 H 3.379924 5.139725 5.008933 9.885372 6.130795 45 H 2.556606 3.927211 3.540226 8.132843 4.485807 46 H 2.766990 4.796161 4.187602 8.573787 5.083954 47 H 2.690426 4.482105 4.395359 9.435846 5.582045 48 H 3.436362 5.706854 5.403198 10.241521 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077369 9.031162 7.922454 6.712297 27 C 8.698159 9.605358 9.359124 8.136825 7.052818 28 C 10.081409 10.988579 10.717538 9.473055 8.413678 29 C 10.846756 11.853605 11.708625 10.518447 9.377636 30 C 10.332326 11.439329 11.457362 10.361737 9.131691 31 C 8.978971 10.109978 10.189821 9.146875 7.884994 32 H 7.949159 8.401115 8.133661 7.370241 6.859708 33 H 9.105735 10.072899 10.137743 9.239368 8.180785 34 H 5.103185 5.998809 5.846318 4.729876 3.535696 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932191 4.252799 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142709 1.084191 41 H 8.247638 9.040206 8.662878 7.388812 6.406131 42 H 11.923823 12.919567 12.745512 11.534626 10.415811 43 H 11.065122 12.224324 12.325103 11.275029 10.012267 44 H 7.095278 8.254015 8.567337 7.791152 6.554783 45 H 5.426146 6.526789 6.825729 6.107332 4.917492 46 H 6.440712 7.428298 7.307531 6.150614 4.920042 47 H 6.779499 7.936285 8.091791 7.127091 5.814736 48 H 7.831962 8.934997 8.935010 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616322 6.436185 7.197881 7.207479 33 H 3.174479 3.708100 4.121981 4.109856 3.623783 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340713 9.143882 10.514505 11.166429 10.527508 38 H 10.055690 10.629345 12.014933 12.850694 12.390309 39 H 8.144613 8.173954 9.455466 10.593035 10.578326 40 H 5.893414 6.117277 7.455134 8.467772 8.313755 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726414 5.637025 5.956952 5.402402 48 H 2.666402 3.192201 3.926338 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040861 4.990961 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860972 8.761009 8.544515 5.215981 5.207847 37 H 9.150427 8.404512 9.278447 5.631527 6.818156 38 H 11.044723 9.156183 10.910973 7.022290 8.942661 39 H 9.441128 7.424208 9.518214 5.019145 8.084075 40 H 7.126797 6.495359 7.597742 2.752133 5.630498 41 H 3.369654 5.280613 4.270426 3.172605 4.523830 42 H 3.390749 7.979080 4.876938 6.933497 6.066671 43 H 2.136507 7.995576 4.120280 6.556898 4.579148 44 H 2.813146 5.156260 2.673821 3.644904 2.556494 45 H 4.109435 4.603039 3.785242 2.558526 3.022953 46 H 4.246894 7.426853 6.270559 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062229 7.887435 5.749510 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712206 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804078 10.085919 7.324335 5.425830 42 H 11.096135 12.249478 13.922039 11.567602 9.485604 43 H 9.734721 11.177348 13.144216 11.543629 9.235731 44 H 6.030626 7.107228 9.061291 8.306281 6.113503 45 H 4.832588 5.528725 7.345065 6.678552 4.606695 46 H 5.807080 6.876327 8.453218 6.377308 4.041497 47 H 5.372214 6.965027 8.864998 7.545763 5.158419 48 H 6.703000 8.111940 9.924034 8.087213 5.702656 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494516 6.390570 6.054327 4.766694 4.410516 47 H 4.896105 6.869988 5.981360 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669598426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3529 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2613 448. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000036 0.000000713 0.000000362 2 9 0.000000319 0.000001111 0.000000658 3 9 -0.000000448 0.000000331 -0.000000113 4 8 -0.000000136 -0.000000034 -0.000000133 5 7 0.000000763 -0.000000227 0.000000341 6 7 0.000000659 -0.000000516 0.000000245 7 7 0.000001102 -0.000000534 0.000000348 8 7 -0.000000106 0.000000026 -0.000000067 9 7 -0.000000410 -0.000002065 -0.000001148 10 6 0.000000956 -0.000000801 0.000000187 11 6 0.000000826 -0.000000095 0.000000526 12 6 0.000000556 0.000000223 0.000000334 13 6 0.000000015 0.000000297 0.000000213 14 6 -0.000000177 0.000000616 0.000000155 15 6 -0.000000677 0.000000846 -0.000000012 16 6 -0.000000262 0.000000461 0.000000144 17 6 -0.000000024 0.000000289 0.000000070 18 6 -0.000000131 -0.000000035 -0.000000097 19 6 -0.000000310 -0.000001736 -0.000000923 20 6 -0.000000198 -0.000000461 -0.000000401 21 6 -0.000000047 -0.000000653 -0.000000291 22 6 -0.000000183 -0.000001021 -0.000000491 23 6 -0.000000277 -0.000001318 -0.000000759 24 6 -0.000000449 -0.000001124 -0.000000824 25 6 -0.000000420 -0.000000705 -0.000000570 26 6 0.000000005 0.000000511 0.000000228 27 6 -0.000000199 0.000000319 0.000000028 28 6 -0.000000292 0.000000567 0.000000027 29 6 -0.000000096 0.000000886 0.000000349 30 6 0.000000077 0.000001088 0.000000566 31 6 0.000000071 0.000000947 0.000000409 32 1 0.000001037 -0.000001149 0.000000109 33 1 0.000000934 0.000000202 0.000000634 34 1 -0.000000168 -0.000000141 -0.000000167 35 1 -0.000000028 0.000000949 0.000000400 36 1 -0.000000001 0.000000286 0.000000124 37 1 0.000000132 -0.000000481 -0.000000119 38 1 0.000000015 -0.000001183 -0.000000497 39 1 -0.000000608 -0.000001324 -0.000000956 40 1 -0.000000500 -0.000000606 -0.000000560 41 1 -0.000000336 0.000000039 -0.000000157 42 1 -0.000000157 0.000001041 0.000000373 43 1 0.000000206 0.000001388 0.000000729 44 1 0.000000644 0.000000460 0.000000625 45 1 0.000000536 0.000000053 0.000000326 46 1 -0.000000781 0.000000537 -0.000000229 47 1 -0.000000783 0.000001038 -0.000000016 48 1 -0.000000688 0.000000989 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000026 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= -1.32D-11 DEPred=-8.04D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.48395781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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=-5.473724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125432 10.941166 5.939227 7 7 0 2.681434 12.650957 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039734 11.827366 5.584467 11 6 0 1.459934 12.231509 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379650 15 6 0 -1.369704 7.119356 3.455901 16 6 0 -1.475290 7.895659 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110568 6.362937 10.063667 22 6 0 0.820036 5.787094 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345725 9.012310 25 6 0 1.325506 5.920975 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974577 28 6 0 1.302955 9.709537 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884336 6.085030 33 1 0 0.802080 12.631984 3.522959 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070010 8.960848 37 1 0 -1.020661 6.776334 10.485662 38 1 0 0.630856 5.739828 11.979834 39 1 0 3.190892 4.948709 8.607877 40 1 0 1.514013 5.969833 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265060 6.519397 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610105 2.852395 0.000000 6 N 5.938580 5.186282 6.195714 3.086688 1.350502 7 N 7.633001 5.326328 5.677801 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011316 10.179039 10 C 7.218845 5.844811 6.183274 4.074114 2.083198 11 C 6.596148 4.018793 5.280787 3.826967 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927500 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179312 20 C 3.982868 7.642692 9.472002 4.748935 6.060294 21 C 4.699279 8.734446 10.829093 6.071581 7.054038 22 C 6.073834 9.959768 11.624504 6.958521 7.964811 23 C 6.764682 10.225740 11.204225 6.763324 8.012096 24 C 6.297186 9.316374 9.898742 5.606877 7.152273 25 C 4.981852 7.997033 8.962358 4.469004 6.128713 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949713 5.155983 30 C 6.931760 2.343705 3.610220 4.799927 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682701 32 H 8.006539 6.919789 6.823522 4.796577 3.125392 33 H 6.777106 3.412558 5.102258 4.320581 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851023 37 H 4.423466 8.746248 11.360597 6.574181 7.303828 38 H 6.770122 10.822109 12.673296 7.979552 8.812595 39 H 7.122450 9.755127 9.735629 5.795057 7.480402 40 H 4.926396 7.377031 7.952518 3.622047 5.632731 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150811 2.316421 6.159255 3.361929 2.072212 45 H 3.497261 3.846016 6.772768 2.721229 2.044539 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463547 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194381 11.289718 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975586 0.000000 11 C 2.203547 1.322380 5.676522 11.356713 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991222 17 C 6.038450 8.044367 2.306736 7.760535 7.354149 18 C 5.252661 7.378512 1.378669 6.862472 6.560186 19 C 8.261063 10.413453 6.486665 1.163211 9.126787 20 C 5.643296 7.882910 2.462904 5.393125 6.869457 21 C 6.555217 8.806965 3.732660 4.832392 7.736124 22 C 7.280494 9.532289 4.877857 3.510303 8.354865 23 C 7.206975 9.422741 5.089866 2.592215 8.190845 24 C 6.385338 8.562233 4.252119 3.510843 7.372961 25 C 5.552232 7.754782 2.871217 4.833503 6.672267 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509089 4.787841 28 C 5.483451 5.080324 6.531408 12.822022 5.635271 29 C 6.176061 5.530507 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208799 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683264 1.081943 33 H 3.232411 2.149312 6.169839 12.299595 3.147114 34 H 3.262025 5.057120 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932520 3.350790 7.717420 8.207713 37 H 6.921980 9.124869 4.073552 5.635897 8.125359 38 H 8.110278 10.341115 5.835952 3.493201 9.152133 39 H 6.645784 8.713424 4.891961 3.494518 7.515303 40 H 5.142757 7.242279 2.525486 5.647382 6.241134 41 H 4.189132 4.576779 4.923735 10.699352 4.595934 42 H 7.123954 6.257383 8.281095 14.916245 7.131935 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262762 3.955169 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985258 2.990134 9.638226 6.683540 47 H 6.642760 7.932544 3.470415 10.546410 7.752802 48 H 6.086722 6.954827 4.179228 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214531 4.789567 4.817725 3.915582 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394237 8.972028 8.928024 8.919940 9.263371 20 C 7.400215 5.369014 5.282798 4.933538 5.478286 21 C 8.386833 6.411898 6.528332 6.146302 6.769059 22 C 9.268965 7.492013 7.594919 7.344600 7.885189 23 C 9.275348 7.683392 7.629001 7.543365 7.934267 24 C 8.393052 6.839680 6.597897 6.599036 6.872937 25 C 7.414569 5.641187 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747487 5.877017 4.951739 5.671662 37 H 8.625703 6.564947 6.820688 6.312893 7.046775 38 H 10.104069 8.352773 8.556473 8.275314 8.863564 39 H 8.645931 7.296840 6.939025 7.074729 7.214818 40 H 6.869162 5.155130 4.627046 4.613642 4.791248 41 H 4.047174 3.828713 2.726224 3.862669 3.817600 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091291 4.227324 2.788577 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486912 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956293 7.073803 8.928102 7.173417 33 H 5.731557 7.623399 7.225591 11.307021 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139734 5.008937 9.885368 6.130797 45 H 2.556608 3.927219 3.540230 8.132840 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582046 48 H 3.436361 5.706851 5.403199 10.241525 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922444 6.712287 27 C 8.698166 9.605363 9.359122 8.136814 7.052806 28 C 10.081416 10.988584 10.717536 9.473044 8.413667 29 C 10.846764 11.853611 11.708623 10.518437 9.377626 30 C 10.332334 11.439336 11.457360 10.361727 9.131682 31 C 8.978980 10.109985 10.189820 9.146866 7.884985 32 H 7.949174 8.401125 8.133644 7.370197 6.859667 33 H 9.105753 10.072912 10.137735 9.239340 8.180759 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040211 8.662875 7.388800 6.406119 42 H 11.923830 12.919573 12.745510 11.534616 10.415801 43 H 11.065131 12.224331 12.325102 11.275020 10.012259 44 H 7.095294 8.254027 8.567336 7.791137 6.554768 45 H 5.426163 6.526801 6.825727 6.107315 4.917474 46 H 6.440710 7.428298 7.307536 6.150623 4.920051 47 H 6.779492 7.936280 8.091795 7.127102 5.814747 48 H 7.831961 8.934998 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627694 5.616326 6.436190 7.197887 7.207485 33 H 3.174470 3.708086 4.121966 4.109845 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340729 9.143896 10.514519 11.166444 10.527524 38 H 10.055700 10.629355 12.014943 12.850705 12.390320 39 H 8.144596 8.173935 9.455448 10.593018 10.578310 40 H 5.893394 6.117256 7.455115 8.467754 8.313738 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761012 8.544527 5.215983 5.207847 37 H 9.150444 8.404550 9.278484 5.631541 6.818162 38 H 11.044734 9.156208 10.910998 7.022300 8.942664 39 H 9.441112 7.424141 9.518169 5.019128 8.084070 40 H 7.126780 6.495295 7.597696 2.752107 5.630493 41 H 3.369654 5.280615 4.270411 3.172604 4.523829 42 H 3.390749 7.979086 4.876927 6.933497 6.066673 43 H 2.136507 7.995582 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673826 3.644904 2.556495 45 H 4.109436 4.603038 3.785245 2.558526 3.022951 46 H 4.246892 7.426851 6.270550 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874086 2.512167 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804091 10.085928 7.324315 5.425807 42 H 11.096136 12.249493 13.922049 11.567584 9.485587 43 H 9.734724 11.177365 13.144228 11.543614 9.235715 44 H 6.030635 7.107258 9.061311 8.306256 6.113474 45 H 4.832596 5.528757 7.345086 6.678525 4.606662 46 H 5.807077 6.876323 8.453216 6.377321 4.041513 47 H 5.372208 6.965014 8.864990 7.545780 5.158440 48 H 6.702997 8.111937 9.924033 8.087221 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671551859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000012 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000050 0.000000722 0.000000282 2 9 0.000000326 0.000001094 0.000000678 3 9 -0.000000452 0.000000346 -0.000000124 4 8 -0.000000158 -0.000000060 -0.000000088 5 7 0.000000570 -0.000000036 0.000000276 6 7 0.000000928 -0.000000712 0.000000266 7 7 0.000000900 -0.000000576 0.000000450 8 7 -0.000000195 0.000000066 -0.000000112 9 7 -0.000000426 -0.000002050 -0.000001160 10 6 0.000000947 -0.000000705 0.000000172 11 6 0.000001106 -0.000000045 0.000000409 12 6 0.000000411 0.000000086 0.000000391 13 6 0.000000062 0.000000338 0.000000116 14 6 -0.000000185 0.000000666 0.000000218 15 6 -0.000000628 0.000000802 -0.000000033 16 6 -0.000000194 0.000000514 0.000000037 17 6 -0.000000020 0.000000282 0.000000099 18 6 -0.000000163 -0.000000099 0.000000030 19 6 -0.000000290 -0.000001772 -0.000000908 20 6 -0.000000190 -0.000000479 -0.000000288 21 6 -0.000000027 -0.000000632 -0.000000346 22 6 -0.000000110 -0.000001028 -0.000000516 23 6 -0.000000374 -0.000001260 -0.000000785 24 6 -0.000000455 -0.000001149 -0.000000817 25 6 -0.000000407 -0.000000747 -0.000000538 26 6 -0.000000019 0.000000544 0.000000190 27 6 -0.000000237 0.000000361 0.000000017 28 6 -0.000000240 0.000000496 0.000000128 29 6 -0.000000118 0.000000912 0.000000303 30 6 0.000000067 0.000001108 0.000000511 31 6 0.000000141 0.000000890 0.000000535 32 1 0.000001002 -0.000001146 0.000000109 33 1 0.000000917 0.000000167 0.000000657 34 1 -0.000000172 -0.000000133 -0.000000154 35 1 -0.000000029 0.000000932 0.000000391 36 1 0.000000043 0.000000277 0.000000147 37 1 0.000000139 -0.000000439 -0.000000126 38 1 0.000000039 -0.000001167 -0.000000494 39 1 -0.000000617 -0.000001354 -0.000000947 40 1 -0.000000525 -0.000000619 -0.000000587 41 1 -0.000000343 0.000000062 -0.000000192 42 1 -0.000000156 0.000001046 0.000000356 43 1 0.000000191 0.000001395 0.000000725 44 1 0.000000654 0.000000478 0.000000565 45 1 0.000000534 0.000000051 0.000000373 46 1 -0.000000811 0.000000539 -0.000000243 47 1 -0.000000795 0.000001040 -0.000000011 48 1 -0.000000690 0.000000992 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000032 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= -5.91D-12 DEPred=-5.47D-12 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.93068938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.949947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979450 6.699204 2 9 0 -1.993400 10.817129 2.790042 3 9 0 2.391263 9.345372 -0.041541 4 8 0 1.083788 8.428270 4.480476 5 7 0 1.110912 11.214487 5.090747 6 7 0 2.125431 10.941172 5.939221 7 7 0 2.681415 12.650978 4.565657 8 7 0 -0.489312 7.380100 6.492297 9 7 0 3.766262 4.199819 11.972365 10 6 0 3.039725 11.827382 5.584464 11 6 0 1.459917 12.231522 4.281599 12 6 0 -0.109711 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344481 4.379647 15 6 0 -1.369694 7.119350 3.455900 16 6 0 -1.475287 7.895656 5.810215 17 6 0 -2.183641 7.277664 8.054278 18 6 0 -0.864019 7.030415 7.772158 19 6 0 2.981160 4.681874 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110553 6.362966 10.063670 22 6 0 0.820049 5.787119 10.912869 23 6 0 2.016336 5.273735 10.389947 24 6 0 2.265910 5.345686 9.012305 25 6 0 1.325491 5.920940 8.171953 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188316 9.284864 1.974578 28 6 0 1.302961 9.709543 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997219 11.884356 6.085024 33 1 0 0.802057 12.631998 3.522970 34 1 0 0.898582 7.980669 5.330049 35 1 0 -2.210881 8.979386 4.143952 36 1 0 -2.733835 7.070020 8.960851 37 1 0 -1.020633 6.776390 10.485668 38 1 0 0.630880 5.739877 11.979841 39 1 0 3.190862 4.948644 8.607869 40 1 0 1.513986 5.969776 7.105391 41 1 0 1.960975 8.672122 2.421675 42 1 0 0.462189 10.806229 -0.986529 43 1 0 -1.566010 11.471822 0.357067 44 1 0 -0.941694 11.087877 4.836113 45 1 0 -0.251798 10.115163 6.146515 46 1 0 -0.489967 6.497023 3.635542 47 1 0 -2.265050 6.519390 3.637530 48 1 0 -1.371430 7.427332 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446974 3.884314 5.610104 2.852398 0.000000 6 N 5.938576 5.186278 6.195705 3.086686 1.350502 7 N 7.632991 5.326322 5.677807 4.515632 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699510 13.141586 9.011318 10.179053 10 C 7.218839 5.844806 6.183269 4.074118 2.083198 11 C 6.596137 4.018787 5.280796 3.826977 1.345691 12 C 4.088688 3.015402 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715550 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233780 7.162049 2.932703 4.268572 17 C 1.714640 6.346353 9.526146 4.977152 5.927493 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582983 12.242195 7.976692 9.179325 20 C 3.982868 7.642690 9.472004 4.748936 6.060298 21 C 4.699280 8.734435 10.829087 6.071572 7.054020 22 C 6.073835 9.959760 11.624499 6.958513 7.964799 23 C 6.764681 10.225741 11.204229 6.763326 8.012107 24 C 6.297184 9.316382 9.898754 5.606889 7.152305 25 C 4.981851 7.997042 8.962371 4.469018 6.128745 26 C 5.267949 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715110 31 C 5.611385 1.354436 4.068841 3.688089 3.682698 32 H 8.006535 6.919783 6.823513 4.796580 3.125392 33 H 6.777091 3.412553 5.102277 4.320593 2.136037 34 H 4.099453 4.781286 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257269 10.605985 6.040931 6.851015 37 H 4.423468 8.746228 11.360582 6.574163 7.303791 38 H 6.770124 10.822095 12.673286 7.979540 8.812571 39 H 7.122448 9.755143 9.735650 5.795078 7.480450 40 H 4.926393 7.377048 7.952540 3.622077 5.632784 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374135 2.555514 4.510065 5.769501 5.444250 44 H 4.150797 2.316419 6.159256 3.361929 2.072212 45 H 3.497252 3.846017 6.772768 2.721228 2.044539 46 H 4.208533 4.651720 5.471336 2.630653 5.189885 47 H 3.463556 4.388917 6.572898 3.945769 5.962625 48 H 4.611348 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445743 0.000000 9 N 9.194400 11.289743 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975613 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376461 10.049193 3.473856 13 C 3.298016 4.422621 2.970500 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051341 5.733582 15 C 5.743614 6.945643 3.172187 10.364935 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038448 8.044361 2.306736 7.760533 7.354146 18 C 5.252665 7.378514 1.378669 6.862472 6.560191 19 C 8.261081 10.413476 6.486665 1.163211 9.126811 20 C 5.643304 7.882919 2.462904 5.393125 6.869468 21 C 6.555202 8.806947 3.732657 4.832392 7.736109 22 C 7.280485 9.532279 4.877855 3.510303 8.354857 23 C 7.206990 9.422760 5.089865 2.592215 8.190866 24 C 6.385378 8.562279 4.252121 3.510843 7.373010 25 C 5.552272 7.754825 2.871220 4.833503 6.672312 26 C 4.023633 4.382612 4.427037 11.345406 4.659527 27 C 4.397719 4.502639 5.181925 11.509093 4.787837 28 C 5.483442 5.080328 6.531409 12.822026 5.635266 29 C 6.176052 5.530506 7.208082 13.915279 6.306234 30 C 5.916398 5.428749 6.690540 13.790254 6.208793 31 C 4.909155 4.873854 5.366007 12.571997 5.434678 32 H 2.101058 2.151168 6.370491 9.683296 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057131 1.907289 8.163258 4.409809 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908584 8.932511 3.350790 7.717418 8.207709 37 H 6.921944 9.124827 4.073547 5.635898 8.125320 38 H 8.110256 10.341090 5.835949 3.493201 9.152109 39 H 6.645843 8.713494 4.891964 3.494518 7.515375 40 H 5.142820 7.242348 2.525491 5.647383 6.241206 41 H 4.189124 4.576788 4.923737 10.699357 4.595933 42 H 7.123945 6.257382 8.281096 14.916249 7.131928 43 H 6.713327 6.094527 7.452685 14.704771 6.976023 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767046 9.223699 3.752562 46 H 5.647805 6.985266 2.990129 9.638218 6.683543 47 H 6.642760 7.932547 3.470412 10.546402 7.752804 48 H 6.086719 6.954830 4.179225 11.326930 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969527 2.522581 1.504341 2.481250 17 C 7.214522 4.789559 4.817722 3.915582 4.672543 18 C 6.681032 4.387794 4.270128 3.670766 4.346688 19 C 10.394253 8.972033 8.928027 8.919939 9.263365 20 C 7.400220 5.369014 5.282798 4.933537 5.478284 21 C 8.386815 6.411881 6.528322 6.146299 6.769061 22 C 9.268953 7.492000 7.594911 7.344598 7.885188 23 C 9.275361 7.683396 7.629003 7.543364 7.934262 24 C 8.393089 6.839699 6.597908 6.599037 6.872928 25 C 7.414605 5.641207 5.342696 5.237065 5.562496 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588006 2.534612 3.622775 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090102 4.354547 5.125932 5.093429 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601440 4.874308 5.925394 34 H 4.414079 2.665862 1.923668 2.470437 3.065841 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131670 5.747478 5.877015 4.951739 5.671666 37 H 8.625663 6.564914 6.820669 6.312887 7.046780 38 H 10.104043 8.352752 8.556461 8.275310 8.863567 39 H 8.645988 7.296871 6.939044 7.074733 7.214806 40 H 6.869220 5.155167 4.627070 4.613646 4.791233 41 H 4.047184 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138403 5.438438 6.176504 6.056736 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223433 45 H 3.299523 1.091279 2.177372 2.732895 4.178994 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290470 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967941 12.730929 9.097447 31 C 4.534335 6.862808 6.616150 11.491724 7.770021 32 H 6.777431 7.956293 7.073810 8.928131 7.173430 33 H 5.731555 7.623388 7.225589 11.307035 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829009 2.741445 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408062 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592447 2.152612 41 H 4.888047 7.130818 6.269247 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616625 43 H 6.521811 8.787462 8.671935 13.627275 9.876284 44 H 3.379923 5.139722 5.008931 9.885372 6.130794 45 H 2.556606 3.927210 3.540226 8.132843 4.485807 46 H 2.766990 4.796161 4.187602 8.573785 5.083953 47 H 2.690427 4.482106 4.395359 9.435845 5.582044 48 H 3.436362 5.706854 5.403198 10.241520 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036411 9.077368 9.031163 7.922455 6.712298 27 C 8.698158 9.605357 9.359125 8.136826 7.052819 28 C 10.081408 10.988578 10.717539 9.473056 8.413679 29 C 10.846756 11.853604 11.708625 10.518448 9.377637 30 C 10.332325 11.439329 11.457362 10.361738 9.131692 31 C 8.978970 10.109977 10.189821 9.146876 7.884995 32 H 7.949161 8.401119 8.133669 7.370252 6.859718 33 H 9.105733 10.072899 10.137746 9.239373 8.180790 34 H 5.103184 5.998809 5.846318 4.729877 3.535697 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932192 4.252799 5.275707 5.288991 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247637 9.040206 8.662878 7.388814 6.406133 42 H 11.923822 12.919567 12.745512 11.534627 10.415812 43 H 11.065121 12.224323 12.325103 11.275030 10.012268 44 H 7.095276 8.254013 8.567337 7.791153 6.554784 45 H 5.426144 6.526787 6.825729 6.107334 4.917494 46 H 6.440711 7.428297 7.307529 6.150611 4.920039 47 H 6.779499 7.936284 8.091790 7.127088 5.814733 48 H 7.831961 8.934996 8.935009 7.822207 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627690 5.616320 6.436182 7.197878 7.207476 33 H 3.174479 3.708102 4.121982 4.109856 3.623782 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340712 9.143880 10.514503 11.166427 10.527506 38 H 10.055688 10.629344 12.014932 12.850693 12.390308 39 H 8.144615 8.173956 9.455468 10.593037 10.578328 40 H 5.893416 6.117280 7.455136 8.467774 8.313757 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219785 47 H 4.007328 4.726415 5.637025 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471665 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040864 4.990963 0.000000 35 H 2.835395 7.123701 4.775457 3.474625 0.000000 36 H 7.860972 8.761010 8.544512 5.215981 5.207847 37 H 9.150425 8.404512 9.278443 5.631526 6.818155 38 H 11.044722 9.156185 10.910972 7.022289 8.942661 39 H 9.441129 7.424222 9.518221 5.019147 8.084075 40 H 7.126799 6.495371 7.597749 2.752136 5.630498 41 H 3.369654 5.280612 4.270429 3.172605 4.523830 42 H 3.390749 7.979076 4.876938 6.933497 6.066671 43 H 2.136507 7.995573 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673821 3.644904 2.556493 45 H 4.109436 4.603039 3.785242 2.558526 3.022954 46 H 4.246895 7.426854 6.270560 2.645870 3.063030 47 H 4.426082 8.601692 6.839901 3.874084 2.512167 48 H 3.062230 7.887435 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712207 2.456503 0.000000 39 H 6.302925 4.960189 4.306942 0.000000 40 H 4.764164 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804076 10.085918 7.324337 5.425833 42 H 11.096135 12.249476 13.922038 11.567603 9.485606 43 H 9.734720 11.177346 13.144215 11.543631 9.235733 44 H 6.030623 7.107223 9.061289 8.306284 6.113506 45 H 4.832587 5.528722 7.345063 6.678555 4.606699 46 H 5.807081 6.876327 8.453218 6.377305 4.041493 47 H 5.372216 6.965028 8.864999 7.545760 5.158415 48 H 6.703001 8.111940 9.924034 8.087210 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494516 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904993 4.824704 48 H 3.557333 5.128210 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293413 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669130569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3509. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2980 2773. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 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 -0.000000034 0.000000728 0.000000348 2 9 0.000000325 0.000001111 0.000000657 3 9 -0.000000445 0.000000328 -0.000000118 4 8 -0.000000151 -0.000000035 -0.000000126 5 7 0.000000851 -0.000000205 0.000000371 6 7 0.000000597 -0.000000462 0.000000149 7 7 0.000001143 -0.000000432 0.000000265 8 7 -0.000000139 0.000000023 -0.000000011 9 7 -0.000000370 -0.000002089 -0.000001112 10 6 0.000000940 -0.000000936 0.000000317 11 6 0.000000700 -0.000000206 0.000000553 12 6 0.000000589 0.000000258 0.000000345 13 6 0.000000030 0.000000331 0.000000215 14 6 -0.000000177 0.000000625 0.000000138 15 6 -0.000000667 0.000000835 -0.000000017 16 6 -0.000000190 0.000000426 0.000000196 17 6 0.000000007 0.000000275 0.000000080 18 6 -0.000000091 -0.000000017 -0.000000200 19 6 -0.000000529 -0.000001603 -0.000001120 20 6 -0.000000205 -0.000000458 -0.000000406 21 6 -0.000000024 -0.000000671 -0.000000281 22 6 -0.000000046 -0.000001089 -0.000000524 23 6 -0.000000224 -0.000001346 -0.000000710 24 6 -0.000000463 -0.000001132 -0.000000682 25 6 -0.000000399 -0.000000718 -0.000000545 26 6 0.000000001 0.000000506 0.000000224 27 6 -0.000000217 0.000000324 0.000000040 28 6 -0.000000286 0.000000560 0.000000036 29 6 -0.000000103 0.000000891 0.000000343 30 6 0.000000074 0.000001090 0.000000565 31 6 0.000000086 0.000000930 0.000000427 32 1 0.000001071 -0.000001131 0.000000114 33 1 0.000000943 0.000000211 0.000000623 34 1 -0.000000167 -0.000000137 -0.000000173 35 1 -0.000000036 0.000000950 0.000000396 36 1 -0.000000013 0.000000284 0.000000136 37 1 0.000000109 -0.000000487 -0.000000117 38 1 0.000000001 -0.000001191 -0.000000524 39 1 -0.000000625 -0.000001296 -0.000000955 40 1 -0.000000498 -0.000000591 -0.000000558 41 1 -0.000000336 0.000000039 -0.000000163 42 1 -0.000000157 0.000001041 0.000000371 43 1 0.000000207 0.000001389 0.000000729 44 1 0.000000646 0.000000453 0.000000625 45 1 0.000000538 0.000000055 0.000000301 46 1 -0.000000788 0.000000540 -0.000000228 47 1 -0.000000790 0.000001035 -0.000000014 48 1 -0.000000689 0.000000990 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000046 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= -7.73D-12 DEPred=-6.95D-12 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.61621210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.814489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979443 6.699205 2 9 0 -1.993399 10.817139 2.790044 3 9 0 2.391249 9.345356 -0.041548 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110924 11.214481 5.090746 6 7 0 2.125435 10.941165 5.939228 7 7 0 2.681444 12.650948 4.565647 8 7 0 -0.489315 7.380109 6.492300 9 7 0 3.766272 4.199842 11.972368 10 6 0 3.039741 11.827360 5.584466 11 6 0 1.459943 12.231503 4.281588 12 6 0 -0.109706 10.439036 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344489 4.379651 15 6 0 -1.369709 7.119359 3.455902 16 6 0 -1.475291 7.895661 5.810219 17 6 0 -2.183647 7.277655 8.054277 18 6 0 -0.864023 7.030415 7.772158 19 6 0 2.981167 4.681893 11.262228 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110578 6.362918 10.063665 22 6 0 0.820026 5.787076 10.912863 23 6 0 2.016341 5.273747 10.389949 24 6 0 2.265938 5.345748 9.012314 25 6 0 1.325516 5.920997 8.171962 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188307 9.284857 1.974575 28 6 0 1.302951 9.709534 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891987 10.436124 2.099960 32 1 0 3.997233 11.884329 6.085029 33 1 0 0.802091 12.631978 3.522952 34 1 0 0.898577 7.980671 5.330049 35 1 0 -2.210885 8.979399 4.143960 36 1 0 -2.733843 7.070006 8.960847 37 1 0 -1.020680 6.776296 10.485659 38 1 0 0.630838 5.739793 11.979830 39 1 0 3.190910 4.948749 8.607884 40 1 0 1.514030 5.969869 7.105404 41 1 0 1.960964 8.672111 2.421671 42 1 0 0.462181 10.806223 -0.986532 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941684 11.087887 4.836113 45 1 0 -0.251795 10.115168 6.146514 46 1 0 -0.489983 6.497029 3.635540 47 1 0 -2.265065 6.519401 3.637536 48 1 0 -1.371447 7.427342 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446988 3.884318 5.610107 2.852394 0.000000 6 N 5.938584 5.186283 6.195720 3.086689 1.350502 7 N 7.633007 5.326329 5.677799 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179035 10 C 7.218850 5.844812 6.183277 4.074113 2.083198 11 C 6.596155 4.018793 5.280784 3.826963 1.345691 12 C 4.088703 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848515 15 C 3.715541 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268573 17 C 1.714640 6.346360 9.526145 4.977155 5.927505 18 C 2.543228 6.358949 8.775520 4.072238 5.347597 19 C 8.188873 11.582981 12.242191 7.976690 9.179309 20 C 3.982869 7.642692 9.472002 4.748936 6.060294 21 C 4.699278 8.734452 10.829099 6.071588 7.054052 22 C 6.073834 9.959773 11.624509 6.958527 7.964823 23 C 6.764683 10.225740 11.204226 6.763325 8.012094 24 C 6.297187 9.316368 9.898736 5.606870 7.152257 25 C 4.981854 7.997027 8.962352 4.468996 6.128696 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931761 2.343705 3.610220 4.799928 4.715115 31 C 5.611391 1.354436 4.068842 3.688089 3.682702 32 H 8.006543 6.919790 6.823526 4.796576 3.125392 33 H 6.777113 3.412559 5.102251 4.320576 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357353 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851028 37 H 4.423465 8.746260 11.360607 6.574193 7.303855 38 H 6.770121 10.822117 12.673305 7.979561 8.812614 39 H 7.122451 9.755118 9.735619 5.795045 7.480374 40 H 4.926399 7.377020 7.952506 3.622029 5.632699 41 H 6.561017 4.513738 2.589566 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374142 2.555514 4.510065 5.769501 5.444255 44 H 4.150817 2.316420 6.159255 3.361929 2.072212 45 H 3.497267 3.846016 6.772769 2.721229 2.044538 46 H 4.208525 4.651717 5.471328 2.630653 5.189882 47 H 3.463542 4.388917 6.572894 3.945770 5.962625 48 H 4.611340 3.467548 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194376 11.289710 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975579 0.000000 11 C 2.203547 1.322380 5.676520 11.356708 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298020 4.422615 2.970499 10.011732 4.295823 14 C 4.612069 5.903649 2.477588 10.051342 5.733579 15 C 5.743617 6.945636 3.172191 10.364944 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038453 8.044373 2.306735 7.760535 7.354153 18 C 5.252662 7.378513 1.378669 6.862472 6.560187 19 C 8.261059 10.413447 6.486665 1.163211 9.126780 20 C 5.643295 7.882909 2.462904 5.393126 6.869456 21 C 6.555233 8.806981 3.732661 4.832392 7.736140 22 C 7.280506 9.532302 4.877859 3.510302 8.354878 23 C 7.206971 9.422736 5.089866 2.592215 8.190840 24 C 6.385318 8.562210 4.252118 3.510843 7.372938 25 C 5.552212 7.754760 2.871216 4.833503 6.672244 26 C 4.023642 4.382608 4.427036 11.345403 4.659531 27 C 4.397731 4.502631 5.181923 11.509090 4.787842 28 C 5.483455 5.080322 6.531408 12.822022 5.635274 29 C 6.176065 5.530506 7.208081 13.915275 6.306244 30 C 5.916408 5.428752 6.690540 13.790251 6.208802 31 C 4.909163 4.873857 5.366007 12.571994 5.434685 32 H 2.101058 2.151169 6.370477 9.683256 1.081943 33 H 3.232411 2.149312 6.169837 12.299590 3.147114 34 H 3.262024 5.057115 1.907288 8.163256 4.409799 35 H 5.086765 6.131312 3.322083 10.947809 6.144510 36 H 6.908591 8.932527 3.350790 7.717421 8.207718 37 H 6.922008 9.124900 4.073555 5.635897 8.125390 38 H 8.110299 10.341139 5.835954 3.493201 9.152157 39 H 6.645751 8.713387 4.891958 3.494518 7.515264 40 H 5.142719 7.242240 2.525483 5.647382 6.241094 41 H 4.189136 4.576775 4.923734 10.699352 4.595935 42 H 7.123958 6.257383 8.281095 14.916245 7.131938 43 H 6.713336 6.094533 7.452685 14.704768 6.976033 44 H 3.262761 3.955171 4.085978 10.978895 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985254 2.990136 9.638230 6.683539 47 H 6.642761 7.932542 3.470416 10.546412 7.752801 48 H 6.086724 6.954824 4.179229 11.326939 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214536 4.789572 4.817727 3.915581 4.672537 18 C 6.681034 4.387800 4.270130 3.670766 4.346688 19 C 10.394232 8.972026 8.928024 8.919940 9.263373 20 C 7.400215 5.369016 5.282798 4.933538 5.478286 21 C 8.386849 6.411910 6.528339 6.146304 6.769057 22 C 9.268977 7.492022 7.594925 7.344602 7.885188 23 C 9.275344 7.683392 7.629001 7.543366 7.934269 24 C 8.393034 6.839669 6.597890 6.599034 6.872942 25 C 7.414551 5.641174 5.342676 5.237061 5.562510 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715286 5.090103 4.354547 5.125932 5.093426 30 C 4.372145 4.400193 3.851721 4.424444 4.634136 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601431 4.874305 5.925384 34 H 4.414065 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131688 5.747492 5.877019 4.951738 5.671659 37 H 8.625732 6.564969 6.820701 6.312897 7.046771 38 H 10.104090 8.352788 8.556482 8.275317 8.863562 39 H 8.645900 7.296821 6.939014 7.074727 7.214825 40 H 6.869128 5.155107 4.627031 4.613639 4.791257 41 H 4.047170 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056733 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717199 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777427 7.956297 7.073803 8.928094 7.173415 33 H 5.731558 7.623406 7.225594 11.307017 8.092835 34 H 2.423436 4.173219 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940738 37 H 4.829015 2.741436 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187460 5.883549 4.634032 2.675957 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671938 13.627272 9.876285 44 H 3.379929 5.139739 5.008939 9.885367 6.130798 45 H 2.556609 3.927225 3.540233 8.132838 4.485809 46 H 2.766990 4.796156 4.187603 8.573796 5.083958 47 H 2.690425 4.482095 4.395357 9.435853 5.582045 48 H 3.436361 5.706849 5.403199 10.241528 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036427 9.077381 9.031161 7.922438 6.712280 27 C 8.698173 9.605369 9.359122 8.136808 7.052800 28 C 10.081422 10.988590 10.717536 9.473038 8.413661 29 C 10.846770 11.853616 11.708623 10.518431 9.377620 30 C 10.332340 11.439341 11.457361 10.361722 9.131676 31 C 8.978987 10.109990 10.189820 9.146860 7.884979 32 H 7.949191 8.401138 8.133637 7.370171 6.859642 33 H 9.105768 10.072924 10.137732 9.239323 8.180742 34 H 5.103199 5.998821 5.846317 4.729860 3.535676 35 H 6.804422 8.074367 8.403194 7.546273 6.171284 36 H 2.932184 4.252795 5.275711 5.289000 4.291964 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247650 9.040217 8.662875 7.388794 6.406112 42 H 11.923836 12.919578 12.745510 11.534611 10.415795 43 H 11.065137 12.224336 12.325102 11.275015 10.012253 44 H 7.095306 8.254036 8.567335 7.791127 6.554757 45 H 5.426177 6.526812 6.825726 6.107303 4.917461 46 H 6.440708 7.428297 7.307539 6.150630 4.920058 47 H 6.779486 7.936276 8.091797 7.127110 5.814755 48 H 7.831960 8.934997 8.935017 7.822220 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616329 6.436194 7.197890 7.207487 33 H 3.174465 3.708079 4.121959 4.109839 3.623773 34 H 3.195852 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340742 9.143908 10.514530 11.166455 10.527535 38 H 10.055709 10.629364 12.014952 12.850714 12.390329 39 H 8.144585 8.173924 9.455437 10.593008 10.578300 40 H 5.893380 6.117242 7.455102 8.467742 8.313726 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745722 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731939 5.436453 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117143 4.163190 0.000000 34 H 4.434957 5.040854 4.990948 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860977 8.761017 8.544534 5.215984 5.207847 37 H 9.150456 8.404582 9.278512 5.631553 6.818166 38 H 11.044743 9.156233 10.911019 7.022308 8.942667 39 H 9.441102 7.424097 9.518140 5.019118 8.084067 40 H 7.126768 6.495252 7.597665 2.752089 5.630490 41 H 3.369654 5.280618 4.270404 3.172604 4.523829 42 H 3.390749 7.979090 4.876921 6.933497 6.066672 43 H 2.136507 7.995585 4.120276 6.556898 4.579150 44 H 2.813147 5.156260 2.673829 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246891 7.426850 6.270544 2.645875 3.063030 47 H 4.426081 8.601689 6.839895 3.874086 2.512168 48 H 3.062227 7.887437 5.749498 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302937 4.960188 4.306942 0.000000 40 H 4.764178 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804102 10.085937 7.324303 5.425792 42 H 11.096136 12.249504 13.922058 11.567574 9.485575 43 H 9.734726 11.177377 13.144237 11.543605 9.235705 44 H 6.030641 7.107279 9.061326 8.306239 6.113454 45 H 4.832603 5.528782 7.345102 6.678506 4.606638 46 H 5.807074 6.876319 8.453214 6.377331 4.041525 47 H 5.372203 6.965004 8.864983 7.545792 5.158455 48 H 6.702994 8.111935 9.924032 8.087227 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771801 0.000000 46 H 3.494510 6.390565 6.054324 4.766695 4.410516 47 H 4.896101 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671986918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000024 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3126 1716. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3119 1485. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000016 0.000000730 0.000000267 2 9 0.000000299 0.000001102 0.000000693 3 9 -0.000000466 0.000000353 -0.000000117 4 8 -0.000000154 -0.000000059 -0.000000099 5 7 0.000000578 -0.000000092 0.000000372 6 7 0.000000877 -0.000000687 0.000000106 7 7 0.000000998 -0.000000499 0.000000490 8 7 -0.000000322 0.000000121 -0.000000171 9 7 -0.000000449 -0.000002029 -0.000001183 10 6 0.000000935 -0.000000718 0.000000212 11 6 0.000001099 -0.000000137 0.000000438 12 6 0.000000411 0.000000107 0.000000433 13 6 0.000000046 0.000000373 0.000000101 14 6 -0.000000207 0.000000709 0.000000221 15 6 -0.000000598 0.000000774 -0.000000032 16 6 0.000000038 0.000000436 0.000000086 17 6 -0.000000068 0.000000265 0.000000172 18 6 -0.000000175 -0.000000048 -0.000000108 19 6 -0.000000279 -0.000001795 -0.000000893 20 6 -0.000000180 -0.000000510 -0.000000209 21 6 -0.000000048 -0.000000625 -0.000000294 22 6 -0.000000072 -0.000001044 -0.000000535 23 6 -0.000000374 -0.000001257 -0.000000765 24 6 -0.000000461 -0.000001152 -0.000000804 25 6 -0.000000352 -0.000000776 -0.000000573 26 6 -0.000000066 0.000000553 0.000000243 27 6 -0.000000218 0.000000363 -0.000000004 28 6 -0.000000224 0.000000488 0.000000121 29 6 -0.000000153 0.000000927 0.000000322 30 6 0.000000100 0.000001100 0.000000468 31 6 0.000000179 0.000000883 0.000000525 32 1 0.000000998 -0.000001128 0.000000095 33 1 0.000000888 0.000000179 0.000000612 34 1 -0.000000165 -0.000000149 -0.000000134 35 1 -0.000000047 0.000000925 0.000000384 36 1 0.000000069 0.000000277 0.000000149 37 1 0.000000137 -0.000000425 -0.000000137 38 1 0.000000036 -0.000001163 -0.000000496 39 1 -0.000000621 -0.000001353 -0.000000950 40 1 -0.000000545 -0.000000608 -0.000000594 41 1 -0.000000325 0.000000055 -0.000000197 42 1 -0.000000155 0.000001040 0.000000365 43 1 0.000000194 0.000001390 0.000000734 44 1 0.000000649 0.000000478 0.000000533 45 1 0.000000531 0.000000044 0.000000366 46 1 -0.000000826 0.000000540 -0.000000249 47 1 -0.000000805 0.000001044 -0.000000006 48 1 -0.000000692 0.000001001 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000609 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 0.000000036 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= -9.09D-12 DEPred=-1.81D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.93949824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.103834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817131 2.790042 3 9 0 2.391259 9.345368 -0.041543 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110915 11.214486 5.090747 6 7 0 2.125432 10.941170 5.939222 7 7 0 2.681422 12.650972 4.565656 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199824 11.972366 10 6 0 3.039729 11.827377 5.584465 11 6 0 1.459924 12.231518 4.281597 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053203 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379648 15 6 0 -1.369698 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183642 7.277662 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262226 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110558 6.362955 10.063669 22 6 0 0.820044 5.787109 10.912868 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265917 5.345700 9.012307 25 6 0 1.325497 5.920953 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974577 28 6 0 1.302958 9.709540 0.659564 29 6 0 0.339078 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997222 11.884349 6.085026 33 1 0 0.802065 12.631994 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979389 4.143954 36 1 0 -2.733837 7.070016 8.960850 37 1 0 -1.020643 6.776369 10.485666 38 1 0 0.630870 5.739858 11.979838 39 1 0 3.190873 4.948668 8.607873 40 1 0 1.513997 5.969797 7.105394 41 1 0 1.960972 8.672120 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251798 10.115165 6.146514 46 1 0 -0.489971 6.497024 3.635541 47 1 0 -2.265054 6.519393 3.637531 48 1 0 -1.371434 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446978 3.884315 5.610105 2.852397 0.000000 6 N 5.938578 5.186280 6.195709 3.086686 1.350502 7 N 7.632995 5.326325 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141585 9.011318 10.179049 10 C 7.218842 5.844808 6.183272 4.074117 2.083198 11 C 6.596141 4.018789 5.280794 3.826974 1.345691 12 C 4.088692 3.015402 5.833691 2.422628 1.446306 13 C 4.036801 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526146 4.977153 5.927496 18 C 2.543228 6.358946 8.775521 4.072237 5.347596 19 C 8.188872 11.582983 12.242194 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734439 10.829090 6.071576 7.054027 22 C 6.073834 9.959763 11.624501 6.958516 7.964805 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316379 9.898750 5.606885 7.152294 25 C 4.981851 7.997038 8.962367 4.469013 6.128733 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683709 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006537 6.919785 6.823518 4.796580 3.125392 33 H 6.777097 3.412555 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851018 37 H 4.423467 8.746236 11.360588 6.574170 7.303805 38 H 6.770123 10.822101 12.673290 7.979545 8.812581 39 H 7.122448 9.755137 9.735643 5.795071 7.480433 40 H 4.926394 7.377041 7.952533 3.622066 5.632764 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150803 2.316419 6.159255 3.361929 2.072212 45 H 3.497256 3.846016 6.772768 2.721229 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189885 47 H 3.463552 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194394 11.289735 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975604 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172188 10.364937 6.792593 16 C 4.717729 6.437405 1.305059 8.894107 5.991223 17 C 6.038449 8.044364 2.306736 7.760534 7.354147 18 C 5.252663 7.378514 1.378669 6.862472 6.560190 19 C 8.261075 10.413469 6.486665 1.163211 9.126803 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555208 8.806954 3.732658 4.832392 7.736115 22 C 7.280489 9.532283 4.877856 3.510302 8.354861 23 C 7.206985 9.422754 5.089865 2.592215 8.190859 24 C 6.385363 8.562263 4.252121 3.510843 7.372992 25 C 5.552257 7.754809 2.871219 4.833503 6.672296 26 C 4.023635 4.382612 4.427037 11.345405 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787840 28 C 5.483445 5.080329 6.531409 12.822026 5.635269 29 C 6.176056 5.530508 7.208082 13.915278 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873856 5.366007 12.571996 5.434681 32 H 2.101058 2.151168 6.370487 9.683286 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932515 3.350790 7.717418 8.207711 37 H 6.921958 9.124843 4.073548 5.635898 8.125335 38 H 8.110265 10.341100 5.835950 3.493201 9.152119 39 H 6.645821 8.713469 4.891963 3.494518 7.515349 40 H 5.142796 7.242323 2.525489 5.647382 6.241179 41 H 4.189127 4.576786 4.923737 10.699356 4.595934 42 H 7.123949 6.257385 8.281096 14.916249 7.131932 43 H 6.713330 6.094530 7.452685 14.704771 6.976026 44 H 3.262763 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647805 6.985264 2.990131 9.638221 6.683543 47 H 6.642760 7.932547 3.470413 10.546405 7.752803 48 H 6.086720 6.954830 4.179226 11.326932 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214526 4.789563 4.817723 3.915582 4.672541 18 C 6.681032 4.387795 4.270129 3.670766 4.346688 19 C 10.394248 8.972032 8.928026 8.919939 9.263367 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386823 6.411888 6.528327 6.146300 6.769060 22 C 9.268959 7.492006 7.594915 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934263 24 C 8.393076 6.839693 6.597904 6.599037 6.872932 25 C 7.414592 5.641200 5.342692 5.237064 5.562500 26 C 3.319224 2.518462 1.525002 2.538022 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131675 5.747482 5.877016 4.951739 5.671665 37 H 8.625678 6.564927 6.820677 6.312889 7.046778 38 H 10.104054 8.352760 8.556466 8.275312 8.863566 39 H 8.645967 7.296860 6.939037 7.074732 7.214811 40 H 6.869199 5.155153 4.627062 4.613645 4.791239 41 H 4.047182 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290469 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862809 6.616150 11.491723 7.770021 32 H 6.777430 7.956294 7.073808 8.928122 7.173426 33 H 5.731556 7.623392 7.225590 11.307031 8.092836 34 H 2.423436 4.173217 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379925 5.139727 5.008934 9.885372 6.130796 45 H 2.556607 3.927214 3.540227 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573788 5.083954 47 H 2.690426 4.482103 4.395358 9.435847 5.582045 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031162 7.922452 6.712294 27 C 8.698162 9.605360 9.359124 8.136822 7.052815 28 C 10.081412 10.988581 10.717538 9.473052 8.413675 29 C 10.846759 11.853607 11.708625 10.518444 9.377633 30 C 10.332328 11.439332 11.457362 10.361734 9.131689 31 C 8.978974 10.109980 10.189821 9.146873 7.884992 32 H 7.949166 8.401122 8.133661 7.370232 6.859699 33 H 9.105741 10.072905 10.137743 9.239362 8.180779 34 H 5.103187 5.998812 5.846318 4.729873 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932190 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247640 9.040209 8.662878 7.388809 6.406128 42 H 11.923825 12.919569 12.745512 11.534624 10.415808 43 H 11.065125 12.224326 12.325103 11.275027 10.012265 44 H 7.095283 8.254020 8.567338 7.791148 6.554779 45 H 5.426152 6.526793 6.825729 6.107327 4.917487 46 H 6.440711 7.428297 7.307532 6.150616 4.920044 47 H 6.779496 7.936283 8.091792 7.127094 5.814739 48 H 7.831961 8.934997 8.935011 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616324 6.436187 7.197882 7.207480 33 H 3.174477 3.708097 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340719 9.143887 10.514509 11.166433 10.527513 38 H 10.055693 10.629349 12.014937 12.850698 12.390313 39 H 8.144608 8.173949 9.455461 10.593031 10.578322 40 H 5.893408 6.117271 7.455129 8.467767 8.313750 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761012 8.544518 5.215982 5.207847 37 H 9.150432 8.404526 9.278459 5.631532 6.818158 38 H 11.044727 9.156195 10.910983 7.022294 8.942662 39 H 9.441123 7.424192 9.518202 5.019140 8.084073 40 H 7.126792 6.495343 7.597730 2.752126 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523830 42 H 3.390749 7.979081 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120279 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558526 3.022953 46 H 4.246894 7.426853 6.270557 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749508 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312212 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804082 10.085923 7.324330 5.425824 42 H 11.096135 12.249483 13.922043 11.567597 9.485599 43 H 9.734722 11.177353 13.144220 11.543625 9.235726 44 H 6.030629 7.107237 9.061298 8.306274 6.113494 45 H 4.832591 5.528735 7.345072 6.678545 4.606685 46 H 5.807079 6.876326 8.453217 6.377311 4.041501 47 H 5.372212 6.965023 8.864995 7.545768 5.158425 48 H 6.702999 8.111939 9.924033 8.087214 5.702659 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669428186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000018 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2288 199. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000068 0.000000737 0.000000354 2 9 0.000000322 0.000001112 0.000000661 3 9 -0.000000444 0.000000328 -0.000000118 4 8 -0.000000146 -0.000000036 -0.000000123 5 7 0.000000898 -0.000000246 0.000000391 6 7 0.000000564 -0.000000451 0.000000147 7 7 0.000001170 -0.000000465 0.000000306 8 7 -0.000000160 0.000000017 0.000000025 9 7 -0.000000438 -0.000002046 -0.000001174 10 6 0.000000959 -0.000000907 0.000000292 11 6 0.000000646 -0.000000179 0.000000539 12 6 0.000000589 0.000000285 0.000000343 13 6 0.000000019 0.000000302 0.000000207 14 6 -0.000000176 0.000000639 0.000000126 15 6 -0.000000674 0.000000841 -0.000000018 16 6 -0.000000135 0.000000415 0.000000194 17 6 0.000000023 0.000000265 0.000000082 18 6 -0.000000061 -0.000000022 -0.000000204 19 6 -0.000000184 -0.000001816 -0.000000806 20 6 -0.000000204 -0.000000466 -0.000000381 21 6 -0.000000055 -0.000000643 -0.000000381 22 6 -0.000000260 -0.000000997 -0.000000462 23 6 -0.000000325 -0.000001286 -0.000000809 24 6 -0.000000440 -0.000001106 -0.000000915 25 6 -0.000000489 -0.000000671 -0.000000559 26 6 -0.000000003 0.000000513 0.000000219 27 6 -0.000000222 0.000000326 0.000000043 28 6 -0.000000280 0.000000556 0.000000047 29 6 -0.000000100 0.000000896 0.000000338 30 6 0.000000069 0.000001093 0.000000568 31 6 0.000000099 0.000000913 0.000000431 32 1 0.000001063 -0.000001137 0.000000110 33 1 0.000000941 0.000000212 0.000000618 34 1 -0.000000173 -0.000000132 -0.000000182 35 1 -0.000000037 0.000000951 0.000000396 36 1 -0.000000007 0.000000287 0.000000124 37 1 0.000000136 -0.000000498 -0.000000112 38 1 0.000000022 -0.000001203 -0.000000473 39 1 -0.000000580 -0.000001325 -0.000000944 40 1 -0.000000491 -0.000000601 -0.000000537 41 1 -0.000000339 0.000000042 -0.000000165 42 1 -0.000000156 0.000001042 0.000000367 43 1 0.000000204 0.000001391 0.000000729 44 1 0.000000641 0.000000449 0.000000624 45 1 0.000000540 0.000000057 0.000000304 46 1 -0.000000782 0.000000538 -0.000000226 47 1 -0.000000789 0.000001037 -0.000000013 48 1 -0.000000688 0.000000990 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000046 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= 3.91D-11 DEPred=-1.10D-11 R=-3.54D+00 Trust test=-3.54D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.18694768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 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0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 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0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000029 0.000004 NO Predicted change in Energy=-1.541508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979441 6.699204 2 9 0 -1.993399 10.817141 2.790045 3 9 0 2.391247 9.345354 -0.041549 4 8 0 1.083782 8.428268 4.480474 5 7 0 1.110926 11.214480 5.090746 6 7 0 2.125435 10.941163 5.939229 7 7 0 2.681449 12.650944 4.565647 8 7 0 -0.489315 7.380110 6.492301 9 7 0 3.766273 4.199846 11.972369 10 6 0 3.039743 11.827356 5.584466 11 6 0 1.459947 12.231500 4.281588 12 6 0 -0.109705 10.439036 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352522 8.344490 4.379652 15 6 0 -1.369711 7.119360 3.455903 16 6 0 -1.475292 7.895662 5.810219 17 6 0 -2.183648 7.277653 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981169 4.681896 11.262229 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110582 6.362911 10.063664 22 6 0 0.820023 5.787070 10.912863 23 6 0 2.016342 5.273749 10.389950 24 6 0 2.265942 5.345757 9.012316 25 6 0 1.325519 5.921005 8.171963 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188306 9.284856 1.974574 28 6 0 1.302949 9.709532 0.659560 29 6 0 0.339071 10.493221 0.044142 30 6 0 -0.779467 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997235 11.884324 6.085031 33 1 0 0.802097 12.631975 3.522950 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210885 8.979400 4.143961 36 1 0 -2.733844 7.070003 8.960846 37 1 0 -1.020688 6.776283 10.485657 38 1 0 0.630831 5.739782 11.979829 39 1 0 3.190918 4.948765 8.607886 40 1 0 1.514037 5.969883 7.105407 41 1 0 1.960962 8.672110 2.421670 42 1 0 0.462179 10.806222 -0.986533 43 1 0 -1.566011 11.471829 0.357068 44 1 0 -0.941682 11.087888 4.836112 45 1 0 -0.251795 10.115169 6.146514 46 1 0 -0.489985 6.497030 3.635539 47 1 0 -2.265068 6.519403 3.637536 48 1 0 -1.371450 7.427344 2.407504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927374 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446991 3.884319 5.610107 2.852393 0.000000 6 N 5.938585 5.186284 6.195722 3.086689 1.350502 7 N 7.633010 5.326331 5.677799 4.515616 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384919 9 N 9.349232 12.699508 13.141582 9.011316 10.179032 10 C 7.218852 5.844814 6.183279 4.074112 2.083198 11 C 6.596158 4.018795 5.280783 3.826961 1.345691 12 C 4.088706 3.015403 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715539 3.808666 5.597501 2.963547 5.059276 16 C 1.737233 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346361 9.526145 4.977156 5.927506 18 C 2.543228 6.358950 8.775520 4.072239 5.347597 19 C 8.188874 11.582981 12.242191 7.976690 9.179306 20 C 3.982869 7.642692 9.472002 4.748936 6.060293 21 C 4.699278 8.734454 10.829101 6.071591 7.054056 22 C 6.073833 9.959775 11.624511 6.958529 7.964826 23 C 6.764683 10.225740 11.204226 6.763325 8.012092 24 C 6.297187 9.316366 9.898734 5.606868 7.152250 25 C 4.981854 7.997025 8.962350 4.468993 6.128689 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715116 31 C 5.611392 1.354436 4.068842 3.688089 3.682703 32 H 8.006544 6.919791 6.823529 4.796575 3.125392 33 H 6.777117 3.412560 5.102248 4.320574 2.136037 34 H 4.099456 4.781286 5.739728 0.977968 3.249596 35 H 2.845804 2.292963 6.231536 3.357353 4.114172 36 H 2.448624 7.257278 10.605984 6.040935 6.851031 37 H 4.423465 8.746265 11.360611 6.574198 7.303864 38 H 6.770121 10.822120 12.673308 7.979564 8.812620 39 H 7.122452 9.755114 9.735615 5.795041 7.480363 40 H 4.926399 7.377016 7.952501 3.622023 5.632686 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125428 43 H 7.374143 2.555514 4.510065 5.769501 5.444256 44 H 4.150822 2.316420 6.159255 3.361929 2.072212 45 H 3.497270 3.846015 6.772769 2.721229 2.044538 46 H 4.208524 4.651717 5.471327 2.630654 5.189882 47 H 3.463539 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467547 4.882060 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445730 0.000000 9 N 9.194372 11.289705 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975573 0.000000 11 C 2.203547 1.322380 5.676518 11.356704 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298020 4.422615 2.970498 10.011733 4.295823 14 C 4.612069 5.903648 2.477588 10.051343 5.733579 15 C 5.743617 6.945635 3.172192 10.364946 6.792591 16 C 4.717728 6.437403 1.305059 8.894108 5.991221 17 C 6.038454 8.044375 2.306735 7.760536 7.354154 18 C 5.252661 7.378512 1.378669 6.862473 6.560186 19 C 8.261055 10.413442 6.486666 1.163211 9.126775 20 C 5.643293 7.882907 2.462904 5.393126 6.869453 21 C 6.555236 8.806985 3.732662 4.832392 7.736144 22 C 7.280509 9.532304 4.877859 3.510303 8.354880 23 C 7.206968 9.422732 5.089866 2.592215 8.190835 24 C 6.385308 8.562200 4.252118 3.510844 7.372926 25 C 5.552202 7.754750 2.871215 4.833503 6.672233 26 C 4.023643 4.382609 4.427036 11.345403 4.659532 27 C 4.397733 4.502631 5.181923 11.509090 4.787844 28 C 5.483457 5.080323 6.531408 12.822023 5.635276 29 C 6.176067 5.530507 7.208081 13.915275 6.306246 30 C 5.916409 5.428754 6.690540 13.790251 6.208804 31 C 4.909164 4.873858 5.366007 12.571994 5.434687 32 H 2.101058 2.151169 6.370474 9.683249 1.081943 33 H 3.232411 2.149312 6.169836 12.299587 3.147114 34 H 3.262023 5.057113 1.907288 8.163256 4.409797 35 H 5.086765 6.131312 3.322083 10.947810 6.144510 36 H 6.908592 8.932530 3.350790 7.717422 8.207720 37 H 6.922017 9.124910 4.073556 5.635897 8.125399 38 H 8.110305 10.341145 5.835955 3.493201 9.152163 39 H 6.645737 8.713370 4.891958 3.494519 7.515247 40 H 5.142704 7.242224 2.525481 5.647382 6.241076 41 H 4.189138 4.576774 4.923734 10.699353 4.595936 42 H 7.123960 6.257384 8.281095 14.916246 7.131941 43 H 6.713338 6.094536 7.452685 14.704768 6.976035 44 H 3.262761 3.955171 4.085978 10.978895 4.118082 45 H 2.525164 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985253 2.990137 9.638232 6.683538 47 H 6.642760 7.932541 3.470417 10.546415 7.752801 48 H 6.086725 6.954824 4.179230 11.326941 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392896 1.554160 0.000000 14 C 4.798796 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214539 4.789574 4.817727 3.915581 4.672535 18 C 6.681034 4.387801 4.270131 3.670767 4.346688 19 C 10.394229 8.972026 8.928024 8.919941 9.263375 20 C 7.400214 5.369016 5.282798 4.933538 5.478287 21 C 8.386853 6.411915 6.528342 6.146305 6.769057 22 C 9.268980 7.492026 7.594927 7.344603 7.885188 23 C 9.275341 7.683391 7.629002 7.543366 7.934270 24 C 8.393025 6.839665 6.597888 6.599034 6.872944 25 C 7.414542 5.641170 5.342674 5.237061 5.562513 26 C 3.319218 2.518462 1.525002 2.538021 2.997933 27 C 3.752174 3.588007 2.534612 3.622774 3.664309 28 C 4.416339 4.729798 3.809706 4.770110 4.655281 29 C 4.715286 5.090103 4.354547 5.125932 5.093425 30 C 4.372146 4.400193 3.851721 4.424444 4.634136 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637668 7.643383 33 H 1.081055 2.858711 3.601430 4.874305 5.925383 34 H 4.414063 2.665860 1.923667 2.470438 3.065846 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131691 5.747494 5.877020 4.951738 5.671657 37 H 8.625742 6.564977 6.820706 6.312899 7.046770 38 H 10.104096 8.352794 8.556486 8.275318 8.863562 39 H 8.645886 7.296814 6.939010 7.074727 7.214829 40 H 6.869114 5.155098 4.627026 4.613638 4.791261 41 H 4.047168 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056732 43 H 5.013519 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091286 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028530 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774379 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944584 3.764670 2.452422 2.425325 25 C 4.161928 3.764120 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853698 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224445 7.967943 12.730926 9.097448 31 C 4.534338 6.862813 6.616153 11.491722 7.770022 32 H 6.777426 7.956297 7.073802 8.928087 7.173412 33 H 5.731559 7.623409 7.225594 11.307014 8.092834 34 H 2.423436 4.173220 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080603 2.216027 6.607632 2.940738 37 H 4.829016 2.741434 2.729872 4.583053 2.163398 38 H 6.866415 5.069152 4.648098 2.675473 3.408062 39 H 6.187459 5.883550 4.634032 2.675958 3.408616 40 H 3.784471 4.035280 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752852 6.897613 42 H 7.643362 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627273 9.876285 44 H 3.379931 5.139742 5.008941 9.885367 6.130799 45 H 2.556609 3.927227 3.540234 8.132838 4.485810 46 H 2.766990 4.796155 4.187603 8.573798 5.083959 47 H 2.690425 4.482093 4.395356 9.435856 5.582046 48 H 3.436361 5.706848 5.403199 10.241530 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036429 9.077383 9.031161 7.922436 6.712278 27 C 8.698175 9.605371 9.359122 8.136806 7.052797 28 C 10.081424 10.988592 10.717536 9.473036 8.413659 29 C 10.846772 11.853618 11.708623 10.518429 9.377618 30 C 10.332342 11.439343 11.457361 10.361720 9.131674 31 C 8.978989 10.109992 10.189820 9.146858 7.884977 32 H 7.949194 8.401140 8.133632 7.370158 6.859630 33 H 9.105772 10.072927 10.137730 9.239316 8.180735 34 H 5.103201 5.998823 5.846317 4.729857 3.535673 35 H 6.804423 8.074367 8.403194 7.546272 6.171284 36 H 2.932182 4.252794 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247652 9.040219 8.662875 7.388792 6.406109 42 H 11.923838 12.919580 12.745510 11.534609 10.415793 43 H 11.065139 12.224338 12.325102 11.275013 10.012251 44 H 7.095311 8.254040 8.567335 7.791123 6.554753 45 H 5.426181 6.526815 6.825726 6.107299 4.917456 46 H 6.440708 7.428297 7.307541 6.150633 4.920061 47 H 6.779485 7.936276 8.091799 7.127114 5.814759 48 H 7.831960 8.934998 8.935018 7.822223 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616331 6.436197 7.197893 7.207490 33 H 3.174463 3.708076 4.121957 4.109838 3.623773 34 H 3.195852 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044013 5.002117 5.059886 4.106800 36 H 7.302186 8.312451 9.600738 10.033387 9.220700 37 H 8.340746 9.143912 10.514534 11.166459 10.527539 38 H 10.055713 10.629367 12.014955 12.850717 12.390332 39 H 8.144581 8.173920 9.455434 10.593004 10.578297 40 H 5.893375 6.117237 7.455097 8.467738 8.313722 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653415 4.731938 5.436452 5.219779 47 H 4.007327 4.726411 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471675 0.000000 33 H 3.117143 4.163190 0.000000 34 H 4.434957 5.040852 4.990946 0.000000 35 H 2.835397 7.123699 4.775460 3.474625 0.000000 36 H 7.860978 8.761018 8.544538 5.215984 5.207847 37 H 9.150460 8.404591 9.278522 5.631556 6.818167 38 H 11.044746 9.156239 10.911025 7.022311 8.942668 39 H 9.441098 7.424078 9.518128 5.019114 8.084066 40 H 7.126764 6.495233 7.597653 2.752082 5.630488 41 H 3.369654 5.280619 4.270401 3.172604 4.523829 42 H 3.390749 7.979094 4.876920 6.933497 6.066673 43 H 2.136507 7.995587 4.120277 6.556897 4.579150 44 H 2.813147 5.156260 2.673830 3.644904 2.556496 45 H 4.109435 4.603036 3.785246 2.558525 3.022950 46 H 4.246890 7.426850 6.270543 2.645876 3.063030 47 H 4.426081 8.601688 6.839895 3.874087 2.512168 48 H 3.062226 7.887437 5.749497 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712196 2.456501 0.000000 39 H 6.302939 4.960188 4.306942 0.000000 40 H 4.764180 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804106 10.085941 7.324299 5.425787 42 H 11.096136 12.249508 13.922061 11.567571 9.485571 43 H 9.734726 11.177381 13.144240 11.543601 9.235701 44 H 6.030645 7.107288 9.061332 8.306233 6.113447 45 H 4.832605 5.528790 7.345108 6.678499 4.606629 46 H 5.807073 6.876317 8.453214 6.377335 4.041530 47 H 5.372200 6.965000 8.864981 7.545797 5.158462 48 H 6.702992 8.111934 9.924032 8.087230 5.702677 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771801 0.000000 46 H 3.494509 6.390564 6.054323 4.766695 4.410517 47 H 4.896101 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128206 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671916288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000021 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 408. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1332 709. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000031 0.000000721 0.000000263 2 9 0.000000300 0.000001100 0.000000691 3 9 -0.000000465 0.000000354 -0.000000117 4 8 -0.000000149 -0.000000063 -0.000000102 5 7 0.000000538 -0.000000061 0.000000312 6 7 0.000000942 -0.000000733 0.000000204 7 7 0.000000922 -0.000000563 0.000000503 8 7 -0.000000291 0.000000121 -0.000000200 9 7 -0.000000428 -0.000002043 -0.000001163 10 6 0.000000941 -0.000000661 0.000000155 11 6 0.000001178 -0.000000049 0.000000412 12 6 0.000000369 0.000000072 0.000000428 13 6 0.000000036 0.000000346 0.000000096 14 6 -0.000000200 0.000000708 0.000000235 15 6 -0.000000603 0.000000778 -0.000000029 16 6 -0.000000033 0.000000468 0.000000034 17 6 -0.000000082 0.000000274 0.000000154 18 6 -0.000000192 -0.000000067 -0.000000025 19 6 -0.000000405 -0.000001716 -0.000001006 20 6 -0.000000177 -0.000000505 -0.000000222 21 6 -0.000000018 -0.000000643 -0.000000272 22 6 0.000000020 -0.000001083 -0.000000559 23 6 -0.000000376 -0.000001257 -0.000000767 24 6 -0.000000461 -0.000001168 -0.000000695 25 6 -0.000000331 -0.000000790 -0.000000544 26 6 -0.000000053 0.000000556 0.000000237 27 6 -0.000000217 0.000000364 -0.000000005 28 6 -0.000000225 0.000000486 0.000000128 29 6 -0.000000144 0.000000924 0.000000317 30 6 0.000000096 0.000001104 0.000000468 31 6 0.000000168 0.000000886 0.000000535 32 1 0.000000987 -0.000001137 0.000000100 33 1 0.000000897 0.000000161 0.000000638 34 1 -0.000000163 -0.000000146 -0.000000135 35 1 -0.000000041 0.000000924 0.000000388 36 1 0.000000066 0.000000275 0.000000153 37 1 0.000000129 -0.000000418 -0.000000131 38 1 0.000000040 -0.000001156 -0.000000518 39 1 -0.000000642 -0.000001350 -0.000000947 40 1 -0.000000542 -0.000000614 -0.000000613 41 1 -0.000000327 0.000000056 -0.000000196 42 1 -0.000000155 0.000001041 0.000000365 43 1 0.000000193 0.000001391 0.000000733 44 1 0.000000650 0.000000485 0.000000533 45 1 0.000000531 0.000000042 0.000000380 46 1 -0.000000823 0.000000539 -0.000000249 47 1 -0.000000801 0.000001045 -0.000000007 48 1 -0.000000690 0.000001000 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000045 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= -3.73D-11 DEPred=-1.54D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.06693720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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-0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.507047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391259 9.345367 -0.041543 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125432 10.941170 5.939221 7 7 0 2.681421 12.650972 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199823 11.972366 10 6 0 3.039729 11.827377 5.584464 11 6 0 1.459923 12.231518 4.281597 12 6 0 -0.109710 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344483 4.379648 15 6 0 -1.369698 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681878 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110559 6.362954 10.063669 22 6 0 0.820043 5.787108 10.912868 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265917 5.345701 9.012308 25 6 0 1.325497 5.920954 8.171955 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339078 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997223 11.884350 6.085025 33 1 0 0.802065 12.631994 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143954 36 1 0 -2.733837 7.070015 8.960850 37 1 0 -1.020644 6.776368 10.485666 38 1 0 0.630869 5.739856 11.979838 39 1 0 3.190874 4.948669 8.607873 40 1 0 1.513997 5.969799 7.105394 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489971 6.497024 3.635541 47 1 0 -2.265054 6.519393 3.637531 48 1 0 -1.371434 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186279 6.195708 3.086686 1.350502 7 N 7.632996 5.326324 5.677807 4.515630 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179050 10 C 7.218843 5.844807 6.183271 4.074118 2.083198 11 C 6.596142 4.018789 5.280794 3.826974 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179322 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734439 10.829090 6.071576 7.054029 22 C 6.073835 9.959763 11.624502 6.958517 7.964806 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316379 9.898750 5.606885 7.152294 25 C 4.981851 7.997038 8.962367 4.469013 6.128733 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823517 4.796580 3.125392 33 H 6.777097 3.412554 5.102272 4.320590 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746236 11.360589 6.574171 7.303807 38 H 6.770123 10.822101 12.673291 7.979545 8.812583 39 H 7.122449 9.755137 9.735643 5.795071 7.480432 40 H 4.926394 7.377041 7.952532 3.622065 5.632763 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444251 44 H 4.150803 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445741 0.000000 9 N 9.194396 11.289737 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975606 0.000000 11 C 2.203547 1.322380 5.676526 11.356727 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970499 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364938 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378515 1.378669 6.862472 6.560191 19 C 8.261077 10.413471 6.486665 1.163211 9.126805 20 C 5.643303 7.882917 2.462904 5.393125 6.869466 21 C 6.555210 8.806956 3.732658 4.832392 7.736117 22 C 7.280491 9.532286 4.877856 3.510303 8.354863 23 C 7.206987 9.422755 5.089866 2.592215 8.190861 24 C 6.385364 8.562263 4.252121 3.510843 7.372993 25 C 5.552258 7.754810 2.871219 4.833503 6.672296 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080329 6.531409 12.822026 5.635269 29 C 6.176055 5.530508 7.208082 13.915279 6.306237 30 C 5.916400 5.428751 6.690540 13.790254 6.208795 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151168 6.370488 9.683289 1.081943 33 H 3.232411 2.149312 6.169842 12.299607 3.147114 34 H 3.262026 5.057128 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932516 3.350790 7.717418 8.207712 37 H 6.921960 9.124845 4.073549 5.635898 8.125338 38 H 8.110268 10.341103 5.835951 3.493201 9.152122 39 H 6.645821 8.713469 4.891963 3.494518 7.515349 40 H 5.142795 7.242322 2.525489 5.647383 6.241179 41 H 4.189126 4.576787 4.923737 10.699357 4.595934 42 H 7.123948 6.257384 8.281096 14.916249 7.131931 43 H 6.713329 6.094529 7.452685 14.704771 6.976026 44 H 3.262763 3.955167 4.085977 10.978901 4.118081 45 H 2.525169 4.187267 2.767046 9.223699 3.752562 46 H 5.647806 6.985265 2.990131 9.638221 6.683543 47 H 6.642760 7.932547 3.470414 10.546405 7.752804 48 H 6.086720 6.954830 4.179226 11.326932 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789563 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394250 8.972032 8.928027 8.919940 9.263368 20 C 7.400220 5.369015 5.282798 4.933538 5.478285 21 C 8.386824 6.411889 6.528327 6.146300 6.769060 22 C 9.268960 7.492006 7.594915 7.344599 7.885188 23 C 9.275358 7.683395 7.629003 7.543365 7.934264 24 C 8.393076 6.839692 6.597904 6.599037 6.872932 25 C 7.414592 5.641199 5.342692 5.237064 5.562500 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752185 3.588007 2.534612 3.622775 3.664311 28 C 4.416349 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424443 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601439 4.874308 5.925392 34 H 4.414076 2.665862 1.923668 2.470438 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747482 5.877016 4.951739 5.671664 37 H 8.625680 6.564928 6.820677 6.312890 7.046778 38 H 10.104056 8.352761 8.556467 8.275312 8.863566 39 H 8.645967 7.296860 6.939037 7.074732 7.214811 40 H 6.869198 5.155152 4.627061 4.613645 4.791239 41 H 4.047182 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189652 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091297 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956295 7.073810 8.928124 7.173427 33 H 5.731556 7.623393 7.225590 11.307032 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927214 3.540228 8.132843 4.485808 46 H 2.766990 4.796160 4.187602 8.573788 5.083955 47 H 2.690426 4.482103 4.395358 9.435847 5.582045 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031163 7.922451 6.712294 27 C 8.698162 9.605360 9.359125 8.136822 7.052815 28 C 10.081412 10.988582 10.717539 9.473052 8.413675 29 C 10.846759 11.853608 11.708625 10.518444 9.377633 30 C 10.332329 11.439332 11.457362 10.361734 9.131689 31 C 8.978974 10.109981 10.189821 9.146873 7.884992 32 H 7.949169 8.401125 8.133663 7.370234 6.859700 33 H 9.105742 10.072906 10.137743 9.239362 8.180779 34 H 5.103188 5.998812 5.846318 4.729873 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040209 8.662878 7.388810 6.406128 42 H 11.923825 12.919570 12.745512 11.534624 10.415808 43 H 11.065125 12.224326 12.325103 11.275027 10.012265 44 H 7.095284 8.254020 8.567338 7.791147 6.554778 45 H 5.426153 6.526794 6.825729 6.107327 4.917486 46 H 6.440711 7.428297 7.307532 6.150616 4.920044 47 H 6.779496 7.936283 8.091792 7.127094 5.814739 48 H 7.831961 8.934997 8.935011 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197881 7.207479 33 H 3.174477 3.708098 4.121979 4.109854 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340719 9.143887 10.514510 11.166434 10.527513 38 H 10.055694 10.629350 12.014938 12.850699 12.390314 39 H 8.144608 8.173949 9.455461 10.593031 10.578322 40 H 5.893407 6.117271 7.455128 8.467767 8.313749 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731945 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040862 4.990960 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544518 5.215982 5.207847 37 H 9.150433 8.404530 9.278460 5.631532 6.818158 38 H 11.044727 9.156199 10.910984 7.022294 8.942662 39 H 9.441123 7.424193 9.518202 5.019140 8.084073 40 H 7.126792 6.495343 7.597729 2.752125 5.630496 41 H 3.369654 5.280614 4.270424 3.172605 4.523830 42 H 3.390749 7.979080 4.876936 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673822 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558526 3.022953 46 H 4.246894 7.426854 6.270557 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749508 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312212 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804083 10.085924 7.324330 5.425824 42 H 11.096135 12.249483 13.922043 11.567597 9.485599 43 H 9.734722 11.177354 13.144221 11.543625 9.235726 44 H 6.030629 7.107238 9.061299 8.306274 6.113493 45 H 4.832592 5.528737 7.345073 6.678544 4.606684 46 H 5.807079 6.876325 8.453217 6.377312 4.041502 47 H 5.372212 6.965022 8.864995 7.545768 5.158426 48 H 6.702999 8.111939 9.924033 8.087215 5.702659 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668967334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000021 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2036 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2461 1408. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000011 0.000000716 0.000000386 2 9 0.000000322 0.000001110 0.000000661 3 9 -0.000000443 0.000000329 -0.000000114 4 8 -0.000000127 -0.000000039 -0.000000120 5 7 0.000000795 -0.000000312 0.000000383 6 7 0.000000601 -0.000000471 0.000000213 7 7 0.000001192 -0.000000559 0.000000406 8 7 -0.000000086 0.000000030 -0.000000083 9 7 -0.000000402 -0.000002069 -0.000001141 10 6 0.000000968 -0.000000777 0.000000157 11 6 0.000000736 -0.000000099 0.000000536 12 6 0.000000588 0.000000272 0.000000330 13 6 -0.000000006 0.000000269 0.000000219 14 6 -0.000000169 0.000000628 0.000000152 15 6 -0.000000688 0.000000856 -0.000000011 16 6 -0.000000225 0.000000431 0.000000186 17 6 -0.000000054 0.000000293 0.000000057 18 6 -0.000000127 -0.000000027 -0.000000124 19 6 -0.000000379 -0.000001691 -0.000000984 20 6 -0.000000175 -0.000000472 -0.000000388 21 6 -0.000000072 -0.000000643 -0.000000309 22 6 -0.000000158 -0.000001038 -0.000000492 23 6 -0.000000222 -0.000001353 -0.000000724 24 6 -0.000000443 -0.000001129 -0.000000786 25 6 -0.000000437 -0.000000689 -0.000000591 26 6 -0.000000007 0.000000520 0.000000216 27 6 -0.000000202 0.000000319 0.000000031 28 6 -0.000000294 0.000000574 0.000000025 29 6 -0.000000094 0.000000888 0.000000350 30 6 0.000000077 0.000001086 0.000000576 31 6 0.000000082 0.000000933 0.000000404 32 1 0.000001036 -0.000001156 0.000000110 33 1 0.000000912 0.000000219 0.000000606 34 1 -0.000000177 -0.000000131 -0.000000181 35 1 -0.000000025 0.000000950 0.000000397 36 1 0.000000000 0.000000291 0.000000117 37 1 0.000000140 -0.000000482 -0.000000120 38 1 0.000000013 -0.000001177 -0.000000492 39 1 -0.000000611 -0.000001328 -0.000000961 40 1 -0.000000504 -0.000000611 -0.000000550 41 1 -0.000000337 0.000000039 -0.000000156 42 1 -0.000000156 0.000001042 0.000000371 43 1 0.000000205 0.000001388 0.000000729 44 1 0.000000640 0.000000455 0.000000629 45 1 0.000000544 0.000000057 0.000000309 46 1 -0.000000774 0.000000534 -0.000000226 47 1 -0.000000781 0.000001037 -0.000000018 48 1 -0.000000687 0.000000987 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000608 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 0.000000028 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= 6.82D-12 DEPred=-1.51D-11 R=-4.53D-01 Trust test=-4.53D-01 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.47757370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.810620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979443 6.699204 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391253 9.345361 -0.041545 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110921 11.214481 5.090747 6 7 0 2.125433 10.941164 5.939228 7 7 0 2.681438 12.650954 4.565652 8 7 0 -0.489314 7.380106 6.492299 9 7 0 3.766271 4.199840 11.972367 10 6 0 3.039737 11.827363 5.584468 11 6 0 1.459938 12.231506 4.281592 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344487 4.379650 15 6 0 -1.369706 7.119357 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183646 7.277656 8.054276 18 6 0 -0.864022 7.030414 7.772158 19 6 0 2.981167 4.681891 11.262227 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110571 6.362932 10.063666 22 6 0 0.820033 5.787089 10.912865 23 6 0 2.016341 5.273746 10.389948 24 6 0 2.265931 5.345733 9.012311 25 6 0 1.325509 5.920982 8.171959 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302954 9.709536 0.659562 29 6 0 0.339075 10.493223 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997229 11.884332 6.085031 33 1 0 0.802085 12.631982 3.522957 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733842 7.070007 8.960847 37 1 0 -1.020667 6.776322 10.485661 38 1 0 0.630850 5.739818 11.979833 39 1 0 3.190898 4.948723 8.607879 40 1 0 1.514018 5.969845 7.105400 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462183 10.806225 -0.986531 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941686 11.087885 4.836112 45 1 0 -0.251797 10.115166 6.146514 46 1 0 -0.489980 6.497027 3.635539 47 1 0 -2.265063 6.519399 3.637533 48 1 0 -1.371444 7.427340 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446986 3.884318 5.610106 2.852394 0.000000 6 N 5.938582 5.186283 6.195716 3.086688 1.350502 7 N 7.633004 5.326330 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179036 10 C 7.218847 5.844812 6.183275 4.074113 2.083198 11 C 6.596151 4.018794 5.280786 3.826966 1.345691 12 C 4.088701 3.015403 5.833691 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927501 18 C 2.543228 6.358948 8.775520 4.072238 5.347596 19 C 8.188873 11.582982 12.242191 7.976690 9.179310 20 C 3.982868 7.642692 9.472002 4.748935 6.060293 21 C 4.699278 8.734447 10.829095 6.071583 7.054041 22 C 6.073834 9.959770 11.624506 6.958523 7.964814 23 C 6.764682 10.225740 11.204226 6.763324 8.012094 24 C 6.297186 9.316372 9.898740 5.606875 7.152267 25 C 4.981853 7.997031 8.962356 4.469001 6.128707 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931760 2.343705 3.610220 4.799928 4.715114 31 C 5.611390 1.354436 4.068841 3.688089 3.682702 32 H 8.006540 6.919790 6.823524 4.796577 3.125392 33 H 6.777109 3.412559 5.102256 4.320579 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851025 37 H 4.423466 8.746252 11.360600 6.574185 7.303836 38 H 6.770122 10.822111 12.673299 7.979555 8.812600 39 H 7.122450 9.755124 9.735626 5.795053 7.480391 40 H 4.926397 7.377027 7.952514 3.622041 5.632719 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150815 2.316420 6.159255 3.361929 2.072212 45 H 3.497264 3.846016 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471331 2.630654 5.189883 47 H 3.463544 4.388917 6.572896 3.945770 5.962625 48 H 4.611342 3.467548 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452407 6.445733 0.000000 9 N 9.194378 11.289713 7.632513 0.000000 10 C 1.321800 1.358184 5.749474 9.975581 0.000000 11 C 2.203547 1.322380 5.676521 11.356710 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298019 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364943 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038451 8.044369 2.306736 7.760535 7.354150 18 C 5.252660 7.378511 1.378669 6.862473 6.560186 19 C 8.261060 10.413449 6.486665 1.163211 9.126783 20 C 5.643294 7.882909 2.462904 5.393126 6.869455 21 C 6.555221 8.806968 3.732660 4.832392 7.736127 22 C 7.280496 9.532291 4.877858 3.510303 8.354867 23 C 7.206972 9.422737 5.089866 2.592215 8.190841 24 C 6.385330 8.562224 4.252119 3.510844 7.372952 25 C 5.552224 7.754773 2.871217 4.833503 6.672257 26 C 4.023640 4.382610 4.427036 11.345403 4.659531 27 C 4.397728 4.502633 5.181923 11.509090 4.787842 28 C 5.483452 5.080324 6.531408 12.822022 5.635273 29 C 6.176062 5.530507 7.208081 13.915275 6.306243 30 C 5.916406 5.428753 6.690540 13.790251 6.208801 31 C 4.909162 4.873857 5.366007 12.571994 5.434685 32 H 2.101058 2.151168 6.370478 9.683258 1.081943 33 H 3.232411 2.149312 6.169838 12.299592 3.147114 34 H 3.262024 5.057118 1.907288 8.163256 4.409800 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908588 8.932523 3.350790 7.717421 8.207715 37 H 6.921987 9.124877 4.073553 5.635897 8.125367 38 H 8.110283 10.341121 5.835953 3.493201 9.152138 39 H 6.645771 8.713410 4.891960 3.494518 7.515289 40 H 5.142743 7.242265 2.525485 5.647382 6.241120 41 H 4.189133 4.576778 4.923735 10.699352 4.595934 42 H 7.123956 6.257384 8.281095 14.916245 7.131937 43 H 6.713335 6.094534 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525166 4.187268 2.767044 9.223694 3.752560 46 H 5.647807 6.985257 2.990135 9.638228 6.683539 47 H 6.642760 7.932543 3.470416 10.546412 7.752802 48 H 6.086723 6.954826 4.179228 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214533 4.789569 4.817726 3.915581 4.672538 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394234 8.972027 8.928024 8.919940 9.263373 20 C 7.400214 5.369015 5.282798 4.933538 5.478287 21 C 8.386837 6.411902 6.528334 6.146303 6.769059 22 C 9.268968 7.492015 7.594920 7.344601 7.885189 23 C 9.275345 7.683392 7.629001 7.543365 7.934268 24 C 8.393045 6.839676 6.597895 6.599035 6.872939 25 C 7.414562 5.641182 5.342681 5.237063 5.562508 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752177 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601433 4.874306 5.925387 34 H 4.414067 2.665861 1.923668 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131684 5.747489 5.877018 4.951739 5.671661 37 H 8.625712 6.564953 6.820692 6.312894 7.046774 38 H 10.104074 8.352777 8.556476 8.275315 8.863564 39 H 8.645919 7.296834 6.939021 7.074729 7.214821 40 H 6.869150 5.155122 4.627041 4.613641 4.791252 41 H 4.047172 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091290 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452350 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452422 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865293 6.247911 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777427 7.956294 7.073802 8.928096 7.173414 33 H 5.731558 7.623402 7.225592 11.307018 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069155 4.648098 2.675473 3.408062 39 H 6.187460 5.883547 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627273 9.876285 44 H 3.379929 5.139736 5.008938 9.885368 6.130797 45 H 2.556608 3.927221 3.540231 8.132839 4.485808 46 H 2.766990 4.796157 4.187603 8.573795 5.083957 47 H 2.690425 4.482098 4.395358 9.435853 5.582046 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036422 9.077377 9.031161 7.922442 6.712284 27 C 8.698168 9.605365 9.359122 8.136812 7.052804 28 C 10.081418 10.988586 10.717536 9.473042 8.413665 29 C 10.846766 11.853612 11.708623 10.518435 9.377624 30 C 10.332336 11.439337 11.457360 10.361726 9.131680 31 C 8.978982 10.109986 10.189819 9.146864 7.884983 32 H 7.949177 8.401127 8.133639 7.370186 6.859657 33 H 9.105757 10.072915 10.137733 9.239334 8.180752 34 H 5.103194 5.998817 5.846317 4.729864 3.535681 35 H 6.804421 8.074366 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247646 9.040213 8.662875 7.388798 6.406116 42 H 11.923831 12.919574 12.745510 11.534614 10.415799 43 H 11.065133 12.224332 12.325102 11.275019 10.012257 44 H 7.095298 8.254030 8.567335 7.791133 6.554764 45 H 5.426167 6.526804 6.825726 6.107311 4.917469 46 H 6.440710 7.428298 7.307538 6.150626 4.920054 47 H 6.779491 7.936280 8.091797 7.127106 5.814751 48 H 7.831961 8.934998 8.935016 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616327 6.436192 7.197889 7.207486 33 H 3.174468 3.708084 4.121964 4.109843 3.623776 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340733 9.143900 10.514522 11.166447 10.527527 38 H 10.055703 10.629358 12.014946 12.850707 12.390323 39 H 8.144592 8.173932 9.455445 10.593015 10.578307 40 H 5.893389 6.117252 7.455111 8.467750 8.313734 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436454 5.219780 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926337 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471672 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040855 4.990951 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860976 8.761013 8.544530 5.215983 5.207847 37 H 9.150447 8.404558 9.278492 5.631545 6.818163 38 H 11.044737 9.156214 10.911004 7.022302 8.942665 39 H 9.441109 7.424124 9.518159 5.019125 8.084069 40 H 7.126776 6.495279 7.597686 2.752101 5.630492 41 H 3.369654 5.280616 4.270408 3.172604 4.523829 42 H 3.390749 7.979088 4.876926 6.933497 6.066673 43 H 2.136507 7.995584 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022950 46 H 4.246891 7.426851 6.270548 2.645874 3.063030 47 H 4.426081 8.601689 6.839897 3.874086 2.512167 48 H 3.062227 7.887436 5.749501 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804094 10.085931 7.324311 5.425802 42 H 11.096136 12.249496 13.922052 11.567581 9.485583 43 H 9.734725 11.177368 13.144230 11.543611 9.235712 44 H 6.030638 7.107265 9.061316 8.306250 6.113468 45 H 4.832599 5.528765 7.345090 6.678519 4.606654 46 H 5.807076 6.876322 8.453216 6.377325 4.041518 47 H 5.372206 6.965011 8.864989 7.545785 5.158446 48 H 6.702996 8.111937 9.924033 8.087224 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054324 4.766695 4.410516 47 H 4.896103 6.869987 5.981360 4.904995 4.824704 48 H 3.557334 5.128208 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671652650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2435 566. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000008 0.000000739 0.000000274 2 9 0.000000324 0.000001094 0.000000679 3 9 -0.000000450 0.000000344 -0.000000124 4 8 -0.000000174 -0.000000056 -0.000000089 5 7 0.000000716 -0.000000013 0.000000324 6 7 0.000000815 -0.000000680 0.000000178 7 7 0.000000932 -0.000000468 0.000000357 8 7 -0.000000250 0.000000058 -0.000000044 9 7 -0.000000394 -0.000002072 -0.000001131 10 6 0.000000934 -0.000000819 0.000000274 11 6 0.000000962 -0.000000140 0.000000428 12 6 0.000000453 0.000000135 0.000000397 13 6 0.000000066 0.000000345 0.000000123 14 6 -0.000000182 0.000000661 0.000000188 15 6 -0.000000629 0.000000797 -0.000000037 16 6 -0.000000116 0.000000489 0.000000074 17 6 0.000000024 0.000000269 0.000000112 18 6 -0.000000124 -0.000000077 -0.000000066 19 6 -0.000000412 -0.000001695 -0.000001016 20 6 -0.000000211 -0.000000470 -0.000000312 21 6 -0.000000005 -0.000000647 -0.000000306 22 6 -0.000000039 -0.000001058 -0.000000538 23 6 -0.000000343 -0.000001278 -0.000000759 24 6 -0.000000474 -0.000001148 -0.000000742 25 6 -0.000000378 -0.000000764 -0.000000527 26 6 -0.000000025 0.000000538 0.000000205 27 6 -0.000000232 0.000000357 0.000000020 28 6 -0.000000248 0.000000504 0.000000116 29 6 -0.000000123 0.000000912 0.000000309 30 6 0.000000074 0.000001106 0.000000511 31 6 0.000000142 0.000000894 0.000000520 32 1 0.000001038 -0.000001128 0.000000117 33 1 0.000000947 0.000000170 0.000000668 34 1 -0.000000171 -0.000000133 -0.000000158 35 1 -0.000000037 0.000000939 0.000000389 36 1 0.000000029 0.000000273 0.000000158 37 1 0.000000122 -0.000000440 -0.000000124 38 1 0.000000028 -0.000001167 -0.000000517 39 1 -0.000000633 -0.000001339 -0.000000950 40 1 -0.000000525 -0.000000614 -0.000000586 41 1 -0.000000343 0.000000059 -0.000000191 42 1 -0.000000156 0.000001045 0.000000359 43 1 0.000000193 0.000001394 0.000000727 44 1 0.000000653 0.000000465 0.000000569 45 1 0.000000526 0.000000048 0.000000359 46 1 -0.000000811 0.000000541 -0.000000242 47 1 -0.000000797 0.000001039 -0.000000011 48 1 -0.000000690 0.000000993 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000024 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= 4.55D-12 DEPred=-4.81D-12 R=-9.45D-01 Trust test=-9.45D-01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.10300385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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-0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.891978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790042 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125432 10.941170 5.939222 7 7 0 2.681423 12.650971 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199824 11.972366 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459924 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369698 7.119353 3.455901 16 6 0 -1.475288 7.895658 5.810217 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345703 9.012308 25 6 0 1.325498 5.920956 8.171956 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884349 6.085025 33 1 0 0.802066 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070015 8.960850 37 1 0 -1.020646 6.776363 10.485665 38 1 0 0.630867 5.739852 11.979838 39 1 0 3.190875 4.948673 8.607874 40 1 0 1.513999 5.969803 7.105395 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635542 47 1 0 -2.265054 6.519393 3.637532 48 1 0 -1.371434 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186279 6.195709 3.086687 1.350502 7 N 7.632996 5.326324 5.677806 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179049 10 C 7.218843 5.844808 6.183272 4.074117 2.083198 11 C 6.596142 4.018789 5.280794 3.826973 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179322 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316378 9.898750 5.606884 7.152292 25 C 4.981851 7.997038 8.962366 4.469012 6.128732 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823518 4.796579 3.125392 33 H 6.777097 3.412554 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746237 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812585 39 H 7.122449 9.755136 9.735642 5.795069 7.480429 40 H 4.926394 7.377040 7.952531 3.622063 5.632760 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150803 2.316419 6.159256 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721228 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189884 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194395 11.289736 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975605 0.000000 11 C 2.203547 1.322380 5.676526 11.356727 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970500 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991223 17 C 6.038450 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261076 10.413470 6.486665 1.163211 9.126804 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555212 8.806958 3.732658 4.832392 7.736119 22 C 7.280492 9.532287 4.877856 3.510303 8.354864 23 C 7.206986 9.422754 5.089865 2.592215 8.190860 24 C 6.385362 8.562261 4.252120 3.510843 7.372990 25 C 5.552255 7.754807 2.871219 4.833503 6.672293 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397722 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530507 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208795 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151169 6.370487 9.683287 1.081943 33 H 3.232411 2.149312 6.169842 12.299607 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932516 3.350790 7.717418 8.207712 37 H 6.921963 9.124848 4.073549 5.635898 8.125341 38 H 8.110270 10.341105 5.835951 3.493201 9.152124 39 H 6.645817 8.713465 4.891962 3.494518 7.515345 40 H 5.142791 7.242318 2.525489 5.647382 6.241174 41 H 4.189127 4.576786 4.923737 10.699357 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131931 43 H 6.713330 6.094529 7.452685 14.704771 6.976026 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985264 2.990131 9.638222 6.683542 47 H 6.642760 7.932546 3.470413 10.546405 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789563 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394249 8.972032 8.928027 8.919939 9.263368 20 C 7.400220 5.369015 5.282798 4.933538 5.478285 21 C 8.386826 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393074 6.839691 6.597904 6.599037 6.872932 25 C 7.414590 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470437 3.065842 35 H 4.906128 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747482 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104058 8.352763 8.556468 8.275312 8.863565 39 H 8.645964 7.296858 6.939036 7.074732 7.214812 40 H 6.869195 5.155150 4.627060 4.613644 4.791240 41 H 4.047181 3.828714 2.726224 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956295 7.073809 8.928123 7.173427 33 H 5.731556 7.623393 7.225591 11.307031 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269247 9.752855 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573788 5.083954 47 H 2.690426 4.482102 4.395358 9.435847 5.582044 48 H 3.436361 5.706852 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712294 27 C 8.698163 9.605361 9.359125 8.136822 7.052814 28 C 10.081413 10.988582 10.717539 9.473052 8.413674 29 C 10.846760 11.853608 11.708625 10.518444 9.377632 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949171 8.401126 8.133662 7.370230 6.859697 33 H 9.105744 10.072907 10.137743 9.239360 8.180777 34 H 5.103189 5.998813 5.846319 4.729873 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406127 42 H 11.923826 12.919570 12.745512 11.534623 10.415808 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567338 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127094 5.814740 48 H 7.831961 8.934997 8.935011 7.822211 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197882 7.207480 33 H 3.174476 3.708097 4.121977 4.109853 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514511 11.166435 10.527514 38 H 10.055695 10.629351 12.014938 12.850700 12.390314 39 H 8.144607 8.173948 9.455460 10.593030 10.578321 40 H 5.893406 6.117270 7.455127 8.467766 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761013 8.544519 5.215982 5.207847 37 H 9.150434 8.404533 9.278463 5.631534 6.818158 38 H 11.044728 9.156201 10.910986 7.022295 8.942663 39 H 9.441122 7.424188 9.518199 5.019139 8.084073 40 H 7.126791 6.495338 7.597726 2.752123 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523829 42 H 3.390749 7.979081 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556494 45 H 4.109436 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085925 7.324328 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030629 7.107240 9.061300 8.306272 6.113491 45 H 4.832592 5.528739 7.345075 6.678542 4.606682 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545769 5.158427 48 H 6.702999 8.111938 9.924033 8.087215 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669315956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2679 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3257 381. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 A.U. after 3 cycles NFock= 3 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 0.000000009 0.000000713 0.000000358 2 9 0.000000314 0.000001113 0.000000663 3 9 -0.000000450 0.000000333 -0.000000114 4 8 -0.000000136 -0.000000037 -0.000000128 5 7 0.000000747 -0.000000265 0.000000390 6 7 0.000000646 -0.000000488 0.000000162 7 7 0.000001164 -0.000000504 0.000000378 8 7 -0.000000149 0.000000055 -0.000000109 9 7 -0.000000388 -0.000002075 -0.000001129 10 6 0.000000955 -0.000000811 0.000000214 11 6 0.000000814 -0.000000147 0.000000543 12 6 0.000000560 0.000000233 0.000000350 13 6 0.000000010 0.000000319 0.000000201 14 6 -0.000000186 0.000000639 0.000000161 15 6 -0.000000662 0.000000835 -0.000000010 16 6 -0.000000171 0.000000426 0.000000161 17 6 -0.000000060 0.000000284 0.000000099 18 6 -0.000000139 -0.000000018 -0.000000149 19 6 -0.000000503 -0.000001624 -0.000001096 20 6 -0.000000184 -0.000000477 -0.000000362 21 6 -0.000000045 -0.000000660 -0.000000257 22 6 -0.000000041 -0.000001086 -0.000000536 23 6 -0.000000216 -0.000001352 -0.000000698 24 6 -0.000000462 -0.000001139 -0.000000677 25 6 -0.000000378 -0.000000728 -0.000000571 26 6 -0.000000011 0.000000516 0.000000235 27 6 -0.000000205 0.000000325 0.000000027 28 6 -0.000000281 0.000000557 0.000000037 29 6 -0.000000107 0.000000894 0.000000347 30 6 0.000000082 0.000001088 0.000000554 31 6 0.000000096 0.000000931 0.000000422 32 1 0.000001031 -0.000001142 0.000000100 33 1 0.000000912 0.000000214 0.000000603 34 1 -0.000000163 -0.000000144 -0.000000163 35 1 -0.000000033 0.000000943 0.000000398 36 1 0.000000009 0.000000286 0.000000126 37 1 0.000000122 -0.000000473 -0.000000124 38 1 0.000000004 -0.000001177 -0.000000516 39 1 -0.000000627 -0.000001310 -0.000000962 40 1 -0.000000509 -0.000000597 -0.000000570 41 1 -0.000000331 0.000000039 -0.000000162 42 1 -0.000000156 0.000001041 0.000000373 43 1 0.000000206 0.000001388 0.000000731 44 1 0.000000643 0.000000462 0.000000611 45 1 0.000000538 0.000000053 0.000000318 46 1 -0.000000790 0.000000538 -0.000000232 47 1 -0.000000789 0.000001038 -0.000000014 48 1 -0.000000689 0.000000992 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000029 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= 3.46D-11 DEPred=-3.89D-12 R=-8.88D+00 Trust test=-8.88D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.66758713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-6.229202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979442 6.699204 2 9 0 -1.993399 10.817138 2.790044 3 9 0 2.391251 9.345358 -0.041547 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110923 11.214481 5.090747 6 7 0 2.125434 10.941164 5.939228 7 7 0 2.681442 12.650951 4.565651 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766272 4.199842 11.972368 10 6 0 3.039739 11.827361 5.584467 11 6 0 1.459941 12.231504 4.281591 12 6 0 -0.109707 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379650 15 6 0 -1.369708 7.119358 3.455901 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277655 8.054276 18 6 0 -0.864022 7.030414 7.772158 19 6 0 2.981168 4.681893 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110574 6.362925 10.063665 22 6 0 0.820030 5.787083 10.912864 23 6 0 2.016341 5.273747 10.389949 24 6 0 2.265935 5.345740 9.012313 25 6 0 1.325513 5.920989 8.171960 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709535 0.659561 29 6 0 0.339074 10.493223 0.044143 30 6 0 -0.779465 10.860590 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997231 11.884330 6.085031 33 1 0 0.802089 12.631980 3.522955 34 1 0 0.898578 7.980671 5.330049 35 1 0 -2.210885 8.979397 4.143959 36 1 0 -2.733843 7.070006 8.960847 37 1 0 -1.020674 6.776310 10.485660 38 1 0 0.630845 5.739807 11.979832 39 1 0 3.190904 4.948736 8.607882 40 1 0 1.514024 5.969856 7.105402 41 1 0 1.960965 8.672113 2.421672 42 1 0 0.462182 10.806224 -0.986531 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941685 11.087886 4.836112 45 1 0 -0.251796 10.115167 6.146514 46 1 0 -0.489982 6.497028 3.635539 47 1 0 -2.265064 6.519400 3.637534 48 1 0 -1.371446 7.427341 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446987 3.884319 5.610106 2.852394 0.000000 6 N 5.938583 5.186283 6.195718 3.086688 1.350502 7 N 7.633006 5.326330 5.677800 4.515619 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699507 13.141581 9.011315 10.179034 10 C 7.218849 5.844813 6.183276 4.074113 2.083198 11 C 6.596154 4.018794 5.280785 3.826964 1.345691 12 C 4.088703 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715541 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233783 7.162047 2.932704 4.268573 17 C 1.714640 6.346360 9.526145 4.977155 5.927503 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242190 7.976689 9.179308 20 C 3.982869 7.642692 9.472002 4.748935 6.060293 21 C 4.699278 8.734450 10.829097 6.071586 7.054046 22 C 6.073834 9.959771 11.624507 6.958524 7.964817 23 C 6.764682 10.225740 11.204225 6.763324 8.012093 24 C 6.297187 9.316370 9.898738 5.606872 7.152261 25 C 4.981853 7.997029 8.962354 4.468999 6.128701 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931761 2.343705 3.610220 4.799928 4.715115 31 C 5.611391 1.354436 4.068842 3.688089 3.682702 32 H 8.006542 6.919790 6.823526 4.796576 3.125392 33 H 6.777112 3.412560 5.102253 4.320577 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851027 37 H 4.423466 8.746256 11.360603 6.574189 7.303845 38 H 6.770122 10.822114 12.673301 7.979557 8.812606 39 H 7.122451 9.755121 9.735622 5.795049 7.480382 40 H 4.926398 7.377024 7.952510 3.622036 5.632709 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374142 2.555514 4.510065 5.769501 5.444255 44 H 4.150817 2.316420 6.159255 3.361929 2.072212 45 H 3.497266 3.846016 6.772769 2.721229 2.044538 46 H 4.208526 4.651717 5.471329 2.630654 5.189883 47 H 3.463543 4.388917 6.572895 3.945770 5.962625 48 H 4.611341 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445732 0.000000 9 N 9.194375 11.289710 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975578 0.000000 11 C 2.203547 1.322380 5.676520 11.356707 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422616 2.970498 10.011732 4.295823 14 C 4.612069 5.903649 2.477588 10.051342 5.733579 15 C 5.743616 6.945637 3.172191 10.364944 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038452 8.044371 2.306736 7.760535 7.354151 18 C 5.252660 7.378512 1.378669 6.862472 6.560186 19 C 8.261058 10.413446 6.486665 1.163211 9.126780 20 C 5.643294 7.882908 2.462904 5.393125 6.869455 21 C 6.555225 8.806973 3.732661 4.832392 7.736132 22 C 7.280500 9.532295 4.877858 3.510302 8.354871 23 C 7.206970 9.422735 5.089866 2.592215 8.190839 24 C 6.385323 8.562216 4.252119 3.510843 7.372944 25 C 5.552217 7.754766 2.871216 4.833503 6.672250 26 C 4.023641 4.382610 4.427036 11.345402 4.659531 27 C 4.397730 4.502632 5.181923 11.509089 4.787842 28 C 5.483454 5.080324 6.531408 12.822022 5.635274 29 C 6.176064 5.530507 7.208081 13.915275 6.306244 30 C 5.916407 5.428754 6.690540 13.790251 6.208802 31 C 4.909163 4.873858 5.366007 12.571993 5.434685 32 H 2.101058 2.151169 6.370477 9.683255 1.081943 33 H 3.232411 2.149312 6.169837 12.299590 3.147114 34 H 3.262023 5.057116 1.907288 8.163255 4.409799 35 H 5.086765 6.131312 3.322083 10.947809 6.144511 36 H 6.908589 8.932525 3.350790 7.717421 8.207716 37 H 6.921996 9.124887 4.073554 5.635897 8.125377 38 H 8.110290 10.341128 5.835953 3.493201 9.152146 39 H 6.645760 8.713397 4.891959 3.494518 7.515276 40 H 5.142731 7.242252 2.525484 5.647382 6.241106 41 H 4.189135 4.576777 4.923734 10.699352 4.595935 42 H 7.123957 6.257384 8.281095 14.916245 7.131938 43 H 6.713336 6.094535 7.452685 14.704768 6.976033 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985256 2.990135 9.638230 6.683539 47 H 6.642760 7.932543 3.470416 10.546412 7.752802 48 H 6.086724 6.954826 4.179229 11.326939 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214535 4.789571 4.817726 3.915581 4.672537 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394232 8.972026 8.928024 8.919940 9.263373 20 C 7.400214 5.369015 5.282798 4.933538 5.478287 21 C 8.386842 6.411906 6.528337 6.146303 6.769058 22 C 9.268971 7.492018 7.594922 7.344602 7.885189 23 C 9.275343 7.683391 7.629001 7.543366 7.934269 24 C 8.393038 6.839673 6.597892 6.599035 6.872941 25 C 7.414556 5.641178 5.342679 5.237062 5.562509 26 C 3.319220 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622775 3.664310 28 C 4.416341 4.729798 3.809706 4.770111 4.655282 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601432 4.874306 5.925386 34 H 4.414066 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131686 5.747491 5.877019 4.951739 5.671660 37 H 8.625721 6.564960 6.820696 6.312896 7.046773 38 H 10.104081 8.352782 8.556479 8.275316 8.863563 39 H 8.645909 7.296827 6.939018 7.074728 7.214824 40 H 6.869139 5.155115 4.627037 4.613640 4.791254 41 H 4.047171 3.828714 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091289 4.227324 2.788576 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028532 2.502845 3.717699 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247911 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550308 10.519606 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777426 7.956295 7.073802 8.928093 7.173413 33 H 5.731558 7.623404 7.225593 11.307016 8.092834 34 H 2.423436 4.173219 3.158108 7.099990 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829014 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379929 5.139738 5.008939 9.885367 6.130798 45 H 2.556608 3.927223 3.540232 8.132838 4.485809 46 H 2.766990 4.796156 4.187603 8.573796 5.083958 47 H 2.690425 4.482097 4.395357 9.435854 5.582046 48 H 3.436361 5.706849 5.403199 10.241528 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036424 9.077379 9.031161 7.922440 6.712282 27 C 8.698170 9.605366 9.359122 8.136810 7.052802 28 C 10.081420 10.988588 10.717536 9.473040 8.413663 29 C 10.846768 11.853614 11.708623 10.518433 9.377622 30 C 10.332338 11.439339 11.457360 10.361724 9.131678 31 C 8.978984 10.109988 10.189819 9.146862 7.884981 32 H 7.949182 8.401130 8.133636 7.370177 6.859649 33 H 9.105762 10.072919 10.137732 9.239328 8.180747 34 H 5.103196 5.998819 5.846317 4.729862 3.535678 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932185 4.252796 5.275710 5.288999 4.291963 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247647 9.040214 8.662875 7.388796 6.406114 42 H 11.923833 12.919576 12.745510 11.534613 10.415797 43 H 11.065135 12.224334 12.325102 11.275017 10.012255 44 H 7.095302 8.254033 8.567335 7.791130 6.554761 45 H 5.426172 6.526808 6.825726 6.107307 4.917465 46 H 6.440710 7.428298 7.307539 6.150629 4.920057 47 H 6.779489 7.936279 8.091798 7.127108 5.814754 48 H 7.831961 8.934998 8.935016 7.822220 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616329 6.436194 7.197890 7.207488 33 H 3.174467 3.708081 4.121962 4.109841 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340737 9.143903 10.514526 11.166451 10.527531 38 H 10.055706 10.629361 12.014948 12.850710 12.390326 39 H 8.144589 8.173928 9.455441 10.593011 10.578304 40 H 5.893385 6.117247 7.455106 8.467746 8.313730 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653417 4.731940 5.436454 5.219780 47 H 4.007327 4.726412 5.637023 5.956951 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040854 4.990949 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860977 8.761015 8.544533 5.215983 5.207847 37 H 9.150451 8.404568 9.278502 5.631548 6.818164 38 H 11.044740 9.156221 10.911010 7.022305 8.942666 39 H 9.441105 7.424109 9.518149 5.019121 8.084068 40 H 7.126772 6.495265 7.597675 2.752095 5.630491 41 H 3.369654 5.280618 4.270406 3.172604 4.523829 42 H 3.390749 7.979090 4.876924 6.933497 6.066673 43 H 2.136507 7.995585 4.120277 6.556898 4.579150 44 H 2.813147 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558525 3.022950 46 H 4.246891 7.426851 6.270546 2.645875 3.063030 47 H 4.426081 8.601689 6.839897 3.874087 2.512168 48 H 3.062227 7.887437 5.749500 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312198 0.000000 38 H 4.712199 2.456502 0.000000 39 H 6.302935 4.960188 4.306941 0.000000 40 H 4.764176 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804098 10.085934 7.324307 5.425797 42 H 11.096136 12.249500 13.922055 11.567578 9.485579 43 H 9.734726 11.177372 13.144233 11.543608 9.235709 44 H 6.030641 7.107272 9.061320 8.306245 6.113461 45 H 4.832601 5.528773 7.345096 6.678513 4.606646 46 H 5.807075 6.876321 8.453216 6.377329 4.041522 47 H 5.372204 6.965008 8.864986 7.545789 5.158451 48 H 6.702995 8.111936 9.924033 8.087226 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410517 47 H 4.896102 6.869987 5.981360 4.904995 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671902323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000011 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3529 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2224 1098. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000003 0.000000735 0.000000275 2 9 0.000000317 0.000001097 0.000000682 3 9 -0.000000455 0.000000347 -0.000000123 4 8 -0.000000160 -0.000000057 -0.000000092 5 7 0.000000653 -0.000000048 0.000000316 6 7 0.000000867 -0.000000685 0.000000196 7 7 0.000000941 -0.000000524 0.000000430 8 7 -0.000000247 0.000000077 -0.000000097 9 7 -0.000000427 -0.000002047 -0.000001162 10 6 0.000000943 -0.000000758 0.000000226 11 6 0.000001018 -0.000000096 0.000000417 12 6 0.000000423 0.000000120 0.000000406 13 6 0.000000056 0.000000337 0.000000115 14 6 -0.000000192 0.000000679 0.000000208 15 6 -0.000000621 0.000000795 -0.000000034 16 6 -0.000000088 0.000000480 0.000000074 17 6 -0.000000020 0.000000274 0.000000120 18 6 -0.000000139 -0.000000080 -0.000000048 19 6 -0.000000285 -0.000001780 -0.000000900 20 6 -0.000000195 -0.000000486 -0.000000273 21 6 -0.000000042 -0.000000626 -0.000000332 22 6 -0.000000116 -0.000001028 -0.000000517 23 6 -0.000000354 -0.000001271 -0.000000767 24 6 -0.000000457 -0.000001143 -0.000000830 25 6 -0.000000395 -0.000000750 -0.000000558 26 6 -0.000000032 0.000000546 0.000000206 27 6 -0.000000235 0.000000362 0.000000015 28 6 -0.000000235 0.000000495 0.000000128 29 6 -0.000000129 0.000000918 0.000000307 30 6 0.000000076 0.000001106 0.000000500 31 6 0.000000156 0.000000884 0.000000532 32 1 0.000001015 -0.000001136 0.000000108 33 1 0.000000921 0.000000170 0.000000648 34 1 -0.000000174 -0.000000133 -0.000000155 35 1 -0.000000037 0.000000931 0.000000388 36 1 0.000000046 0.000000276 0.000000150 37 1 0.000000137 -0.000000439 -0.000000129 38 1 0.000000034 -0.000001167 -0.000000493 39 1 -0.000000617 -0.000001351 -0.000000951 40 1 -0.000000531 -0.000000615 -0.000000583 41 1 -0.000000338 0.000000060 -0.000000194 42 1 -0.000000156 0.000001044 0.000000359 43 1 0.000000192 0.000001394 0.000000728 44 1 0.000000651 0.000000471 0.000000558 45 1 0.000000533 0.000000049 0.000000364 46 1 -0.000000813 0.000000539 -0.000000244 47 1 -0.000000798 0.000001041 -0.000000010 48 1 -0.000000690 0.000000994 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000027 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= -5.37D-11 DEPred=-6.23D-12 R= 8.61D+00 Trust test= 8.61D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.56546782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-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 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -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 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.866501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125432 10.941170 5.939222 7 7 0 2.681423 12.650970 4.565654 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972366 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459925 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344484 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895658 5.810217 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110560 6.362951 10.063669 22 6 0 0.820042 5.787105 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884349 6.085025 33 1 0 0.802067 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070015 8.960850 37 1 0 -1.020647 6.776362 10.485665 38 1 0 0.630867 5.739851 11.979838 39 1 0 3.190876 4.948675 8.607874 40 1 0 1.514000 5.969804 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635542 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186280 6.195709 3.086687 1.350502 7 N 7.632996 5.326324 5.677806 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179049 10 C 7.218843 5.844808 6.183272 4.074117 2.083198 11 C 6.596142 4.018789 5.280793 3.826973 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054031 22 C 6.073834 9.959764 11.624503 6.958518 7.964808 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316378 9.898750 5.606884 7.152291 25 C 4.981852 7.997037 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823518 4.796579 3.125392 33 H 6.777098 3.412554 5.102270 4.320588 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746238 11.360590 6.574172 7.303811 38 H 6.770123 10.822102 12.673292 7.979547 8.812585 39 H 7.122449 9.755135 9.735642 5.795069 7.480428 40 H 4.926394 7.377039 7.952530 3.622063 5.632759 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189884 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194395 11.289735 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975605 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970500 10.011735 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945641 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991223 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261076 10.413469 6.486665 1.163211 9.126804 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555212 8.806959 3.732659 4.832392 7.736119 22 C 7.280493 9.532287 4.877856 3.510303 8.354865 23 C 7.206986 9.422754 5.089866 2.592215 8.190859 24 C 6.385360 8.562259 4.252120 3.510843 7.372989 25 C 5.552254 7.754806 2.871219 4.833503 6.672292 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530507 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370487 9.683286 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262026 5.057126 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207712 37 H 6.921964 9.124850 4.073549 5.635898 8.125342 38 H 8.110271 10.341106 5.835951 3.493201 9.152125 39 H 6.645816 8.713463 4.891962 3.494518 7.515343 40 H 5.142789 7.242316 2.525488 5.647382 6.241172 41 H 4.189127 4.576785 4.923737 10.699356 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094529 7.452685 14.704771 6.976026 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985263 2.990131 9.638222 6.683542 47 H 6.642760 7.932546 3.470414 10.546405 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901081 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394248 8.972032 8.928026 8.919939 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386826 6.411891 6.528328 6.146300 6.769059 22 C 9.268962 7.492008 7.594916 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393073 6.839691 6.597903 6.599037 6.872932 25 C 7.414589 5.641197 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470437 3.065843 35 H 4.906128 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625685 6.564931 6.820679 6.312890 7.046777 38 H 10.104059 8.352764 8.556468 8.275313 8.863565 39 H 8.645962 7.296857 6.939035 7.074731 7.214812 40 H 6.869193 5.155149 4.627059 4.613644 4.791241 41 H 4.047181 3.828714 2.726225 3.862670 3.817600 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849718 4.710567 3.515004 2.171271 1.092979 48 H 5.882940 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616151 11.491724 7.770021 32 H 6.777430 7.956295 7.073809 8.928122 7.173426 33 H 5.731556 7.623393 7.225591 11.307031 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573788 5.083954 47 H 2.690426 4.482102 4.395358 9.435847 5.582044 48 H 3.436361 5.706852 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712293 27 C 8.698163 9.605361 9.359125 8.136821 7.052814 28 C 10.081413 10.988583 10.717539 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332330 11.439333 11.457362 10.361734 9.131688 31 C 8.978976 10.109982 10.189821 9.146872 7.884991 32 H 7.949171 8.401126 8.133661 7.370229 6.859696 33 H 9.105744 10.072908 10.137743 9.239359 8.180776 34 H 5.103189 5.998813 5.846319 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247642 9.040210 8.662878 7.388809 6.406127 42 H 11.923826 12.919571 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095286 8.254021 8.567338 7.791146 6.554776 45 H 5.426155 6.526796 6.825729 6.107325 4.917485 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935011 7.822211 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197882 7.207480 33 H 3.174476 3.708096 4.121977 4.109852 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514512 11.166436 10.527515 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144606 8.173947 9.455460 10.593029 10.578320 40 H 5.893405 6.117269 7.455126 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761013 8.544519 5.215982 5.207847 37 H 9.150435 8.404534 9.278464 5.631534 6.818158 38 H 11.044729 9.156202 10.910987 7.022296 8.942663 39 H 9.441122 7.424185 9.518198 5.019138 8.084073 40 H 7.126790 6.495336 7.597724 2.752122 5.630496 41 H 3.369654 5.280614 4.270422 3.172605 4.523829 42 H 3.390749 7.979081 4.876934 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302929 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324328 5.425821 42 H 11.096135 12.249485 13.922045 11.567595 9.485597 43 H 9.734722 11.177356 13.144222 11.543624 9.235724 44 H 6.030630 7.107241 9.061301 8.306271 6.113490 45 H 4.832592 5.528740 7.345076 6.678541 4.606681 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545770 5.158428 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669365463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2865 2405. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000037 0.000000725 0.000000358 2 9 0.000000316 0.000001112 0.000000664 3 9 -0.000000447 0.000000331 -0.000000115 4 8 -0.000000142 -0.000000039 -0.000000124 5 7 0.000000817 -0.000000263 0.000000408 6 7 0.000000587 -0.000000466 0.000000127 7 7 0.000001188 -0.000000463 0.000000339 8 7 -0.000000165 0.000000033 -0.000000034 9 7 -0.000000433 -0.000002049 -0.000001169 10 6 0.000000951 -0.000000861 0.000000254 11 6 0.000000731 -0.000000188 0.000000554 12 6 0.000000585 0.000000264 0.000000350 13 6 0.000000012 0.000000320 0.000000205 14 6 -0.000000179 0.000000642 0.000000140 15 6 -0.000000667 0.000000835 -0.000000014 16 6 -0.000000138 0.000000409 0.000000188 17 6 -0.000000010 0.000000270 0.000000094 18 6 -0.000000101 -0.000000011 -0.000000197 19 6 -0.000000261 -0.000001771 -0.000000877 20 6 -0.000000197 -0.000000470 -0.000000372 21 6 -0.000000047 -0.000000651 -0.000000329 22 6 -0.000000186 -0.000001023 -0.000000484 23 6 -0.000000313 -0.000001294 -0.000000787 24 6 -0.000000449 -0.000001120 -0.000000843 25 6 -0.000000443 -0.000000696 -0.000000563 26 6 -0.000000015 0.000000514 0.000000235 27 6 -0.000000206 0.000000323 0.000000030 28 6 -0.000000285 0.000000561 0.000000032 29 6 -0.000000107 0.000000894 0.000000349 30 6 0.000000083 0.000001088 0.000000556 31 6 0.000000096 0.000000928 0.000000418 32 1 0.000001052 -0.000001136 0.000000107 33 1 0.000000924 0.000000217 0.000000607 34 1 -0.000000166 -0.000000142 -0.000000168 35 1 -0.000000037 0.000000949 0.000000395 36 1 0.000000001 0.000000288 0.000000125 37 1 0.000000132 -0.000000485 -0.000000116 38 1 0.000000021 -0.000001192 -0.000000488 39 1 -0.000000597 -0.000001324 -0.000000948 40 1 -0.000000499 -0.000000602 -0.000000549 41 1 -0.000000332 0.000000038 -0.000000162 42 1 -0.000000156 0.000001040 0.000000373 43 1 0.000000207 0.000001388 0.000000731 44 1 0.000000643 0.000000455 0.000000616 45 1 0.000000536 0.000000052 0.000000307 46 1 -0.000000787 0.000000538 -0.000000229 47 1 -0.000000790 0.000001037 -0.000000014 48 1 -0.000000688 0.000000992 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000608 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 0.000000033 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= 3.23D-11 DEPred=-5.87D-12 R=-5.50D+00 Trust test=-5.50D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.18478709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-8.103922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979441 6.699204 2 9 0 -1.993399 10.817139 2.790044 3 9 0 2.391249 9.345357 -0.041548 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110924 11.214480 5.090747 6 7 0 2.125434 10.941163 5.939229 7 7 0 2.681445 12.650948 4.565650 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766273 4.199844 11.972368 10 6 0 3.039741 11.827358 5.584468 11 6 0 1.459944 12.231502 4.281590 12 6 0 -0.109706 10.439035 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344489 4.379651 15 6 0 -1.369709 7.119359 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277653 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981168 4.681894 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110577 6.362920 10.063665 22 6 0 0.820027 5.787079 10.912864 23 6 0 2.016341 5.273749 10.389949 24 6 0 2.265937 5.345747 9.012314 25 6 0 1.325515 5.920995 8.171961 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188307 9.284858 1.974575 28 6 0 1.302951 9.709534 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997233 11.884327 6.085032 33 1 0 0.802092 12.631978 3.522953 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210885 8.979398 4.143960 36 1 0 -2.733843 7.070004 8.960846 37 1 0 -1.020678 6.776301 10.485659 38 1 0 0.630840 5.739799 11.979831 39 1 0 3.190909 4.948746 8.607883 40 1 0 1.514029 5.969866 7.105404 41 1 0 1.960964 8.672112 2.421671 42 1 0 0.462181 10.806224 -0.986532 43 1 0 -1.566011 11.471828 0.357068 44 1 0 -0.941684 11.087887 4.836112 45 1 0 -0.251796 10.115168 6.146514 46 1 0 -0.489983 6.497029 3.635539 47 1 0 -2.265066 6.519402 3.637535 48 1 0 -1.371448 7.427342 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446989 3.884319 5.610107 2.852393 0.000000 6 N 5.938584 5.186283 6.195720 3.086689 1.350502 7 N 7.633007 5.326331 5.677800 4.515618 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699507 13.141582 9.011315 10.179033 10 C 7.218850 5.844813 6.183278 4.074112 2.083198 11 C 6.596156 4.018795 5.280785 3.826963 1.345691 12 C 4.088704 3.015403 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879162 2.439828 3.848515 15 C 3.715540 3.808666 5.597502 2.963547 5.059276 16 C 1.737234 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346360 9.526145 4.977155 5.927504 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242191 7.976690 9.179307 20 C 3.982868 7.642692 9.472002 4.748936 6.060293 21 C 4.699278 8.734451 10.829098 6.071587 7.054049 22 C 6.073834 9.959773 11.624509 6.958526 7.964819 23 C 6.764683 10.225740 11.204226 6.763324 8.012092 24 C 6.297187 9.316368 9.898737 5.606871 7.152256 25 C 4.981853 7.997027 8.962353 4.468996 6.128696 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799928 4.715116 31 C 5.611391 1.354436 4.068842 3.688089 3.682703 32 H 8.006542 6.919791 6.823528 4.796576 3.125392 33 H 6.777114 3.412560 5.102251 4.320576 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257278 10.605984 6.040934 6.851028 37 H 4.423465 8.746259 11.360606 6.574192 7.303851 38 H 6.770121 10.822116 12.673304 7.979560 8.812610 39 H 7.122451 9.755118 9.735620 5.795046 7.480375 40 H 4.926398 7.377021 7.952507 3.622031 5.632700 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374142 2.555514 4.510065 5.769501 5.444256 44 H 4.150819 2.316420 6.159255 3.361929 2.072212 45 H 3.497268 3.846015 6.772769 2.721230 2.044538 46 H 4.208525 4.651717 5.471329 2.630654 5.189882 47 H 3.463541 4.388917 6.572894 3.945770 5.962625 48 H 4.611340 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445731 0.000000 9 N 9.194373 11.289707 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975575 0.000000 11 C 2.203547 1.322380 5.676519 11.356705 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298019 4.422616 2.970498 10.011732 4.295823 14 C 4.612069 5.903649 2.477588 10.051343 5.733579 15 C 5.743616 6.945636 3.172192 10.364945 6.792592 16 C 4.717727 6.437403 1.305059 8.894107 5.991221 17 C 6.038452 8.044372 2.306735 7.760535 7.354152 18 C 5.252660 7.378511 1.378669 6.862473 6.560185 19 C 8.261056 10.413443 6.486666 1.163211 9.126777 20 C 5.643293 7.882907 2.462904 5.393126 6.869453 21 C 6.555228 8.806976 3.732661 4.832392 7.736135 22 C 7.280502 9.532297 4.877858 3.510303 8.354873 23 C 7.206968 9.422733 5.089866 2.592215 8.190836 24 C 6.385317 8.562209 4.252118 3.510844 7.372936 25 C 5.552211 7.754759 2.871216 4.833503 6.672242 26 C 4.023642 4.382609 4.427036 11.345403 4.659532 27 C 4.397731 4.502632 5.181923 11.509090 4.787843 28 C 5.483456 5.080324 6.531408 12.822022 5.635275 29 C 6.176065 5.530508 7.208081 13.915275 6.306245 30 C 5.916408 5.428754 6.690540 13.790251 6.208803 31 C 4.909164 4.873858 5.366007 12.571994 5.434686 32 H 2.101058 2.151169 6.370475 9.683251 1.081943 33 H 3.232411 2.149312 6.169837 12.299588 3.147114 34 H 3.262023 5.057115 1.907288 8.163256 4.409798 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908590 8.932527 3.350790 7.717421 8.207717 37 H 6.922003 9.124894 4.073554 5.635897 8.125383 38 H 8.110294 10.341133 5.835954 3.493201 9.152150 39 H 6.645751 8.713387 4.891959 3.494518 7.515264 40 H 5.142720 7.242242 2.525483 5.647382 6.241095 41 H 4.189136 4.576776 4.923734 10.699352 4.595936 42 H 7.123959 6.257385 8.281095 14.916245 7.131940 43 H 6.713337 6.094536 7.452685 14.704768 6.976034 44 H 3.262761 3.955170 4.085978 10.978895 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985254 2.990136 9.638231 6.683539 47 H 6.642760 7.932542 3.470417 10.546414 7.752801 48 H 6.086724 6.954825 4.179229 11.326940 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214536 4.789572 4.817727 3.915581 4.672537 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394230 8.972026 8.928024 8.919940 9.263374 20 C 7.400214 5.369015 5.282798 4.933538 5.478287 21 C 8.386845 6.411909 6.528338 6.146304 6.769058 22 C 9.268974 7.492021 7.594924 7.344602 7.885189 23 C 9.275342 7.683391 7.629001 7.543366 7.934270 24 C 8.393033 6.839670 6.597891 6.599035 6.872943 25 C 7.414550 5.641175 5.342677 5.237062 5.562511 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601431 4.874306 5.925385 34 H 4.414064 2.665860 1.923667 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131688 5.747492 5.877020 4.951738 5.671659 37 H 8.625728 6.564966 6.820699 6.312897 7.046772 38 H 10.104085 8.352786 8.556481 8.275317 8.863563 39 H 8.645900 7.296823 6.939015 7.074728 7.214826 40 H 6.869129 5.155109 4.627033 4.613640 4.791257 41 H 4.047170 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013520 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406291 3.774379 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452422 2.425325 25 C 4.161929 3.764119 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777426 7.956295 7.073801 8.928089 7.173411 33 H 5.731558 7.623406 7.225593 11.307015 8.092833 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940737 37 H 4.829015 2.741436 2.729872 4.583053 2.163398 38 H 6.866414 5.069153 4.648098 2.675473 3.408062 39 H 6.187460 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787467 8.671938 13.627272 9.876285 44 H 3.379930 5.139740 5.008940 9.885367 6.130798 45 H 2.556609 3.927225 3.540232 8.132838 4.485809 46 H 2.766990 4.796156 4.187603 8.573797 5.083958 47 H 2.690425 4.482095 4.395357 9.435855 5.582046 48 H 3.436361 5.706849 5.403199 10.241529 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036426 9.077380 9.031161 7.922439 6.712281 27 C 8.698172 9.605368 9.359122 8.136808 7.052800 28 C 10.081421 10.988589 10.717536 9.473039 8.413661 29 C 10.846769 11.853615 11.708623 10.518432 9.377620 30 C 10.332339 11.439340 11.457360 10.361722 9.131677 31 C 8.978986 10.109989 10.189819 9.146861 7.884980 32 H 7.949185 8.401132 8.133633 7.370169 6.859641 33 H 9.105765 10.072921 10.137730 9.239323 8.180742 34 H 5.103198 5.998820 5.846317 4.729860 3.535676 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932184 4.252795 5.275711 5.289000 4.291964 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247649 9.040216 8.662875 7.388795 6.406112 42 H 11.923835 12.919577 12.745510 11.534611 10.415796 43 H 11.065136 12.224335 12.325102 11.275015 10.012254 44 H 7.095305 8.254035 8.567335 7.791127 6.554758 45 H 5.426175 6.526810 6.825726 6.107304 4.917462 46 H 6.440709 7.428298 7.307540 6.150631 4.920059 47 H 6.779488 7.936278 8.091799 7.127111 5.814756 48 H 7.831961 8.934998 8.935017 7.822221 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436196 7.197892 7.207489 33 H 3.174465 3.708079 4.121960 4.109840 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340740 9.143906 10.514529 11.166453 10.527534 38 H 10.055708 10.629363 12.014951 12.850712 12.390328 39 H 8.144586 8.173925 9.455438 10.593009 10.578301 40 H 5.893382 6.117244 7.455103 8.467744 8.313727 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731939 5.436453 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040853 4.990948 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860977 8.761016 8.544535 5.215984 5.207847 37 H 9.150454 8.404575 9.278508 5.631551 6.818165 38 H 11.044742 9.156226 10.911015 7.022307 8.942666 39 H 9.441103 7.424097 9.518141 5.019119 8.084068 40 H 7.126769 6.495253 7.597667 2.752091 5.630490 41 H 3.369654 5.280619 4.270403 3.172604 4.523829 42 H 3.390749 7.979092 4.876922 6.933497 6.066673 43 H 2.136507 7.995586 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673829 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246891 7.426850 6.270545 2.645875 3.063030 47 H 4.426081 8.601689 6.839896 3.874087 2.512168 48 H 3.062226 7.887437 5.749499 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312196 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306942 0.000000 40 H 4.764177 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804101 10.085936 7.324305 5.425794 42 H 11.096136 12.249502 13.922057 11.567575 9.485577 43 H 9.734726 11.177375 13.144235 11.543606 9.235706 44 H 6.030643 7.107277 9.061324 8.306240 6.113456 45 H 4.832603 5.528778 7.345100 6.678508 4.606640 46 H 5.807074 6.876320 8.453215 6.377331 4.041525 47 H 5.372203 6.965005 8.864985 7.545793 5.158455 48 H 6.702994 8.111936 9.924033 8.087228 5.702674 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494510 6.390564 6.054323 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128207 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671903029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000013 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2750 2605. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2851 2423. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000021 0.000000727 0.000000273 2 9 0.000000311 0.000001098 0.000000684 3 9 -0.000000458 0.000000349 -0.000000121 4 8 -0.000000157 -0.000000058 -0.000000095 5 7 0.000000609 -0.000000055 0.000000310 6 7 0.000000901 -0.000000706 0.000000214 7 7 0.000000928 -0.000000554 0.000000465 8 7 -0.000000259 0.000000096 -0.000000143 9 7 -0.000000421 -0.000002050 -0.000001156 10 6 0.000000945 -0.000000710 0.000000189 11 6 0.000001082 -0.000000063 0.000000409 12 6 0.000000402 0.000000101 0.000000411 13 6 0.000000049 0.000000332 0.000000108 14 6 -0.000000196 0.000000685 0.000000218 15 6 -0.000000617 0.000000792 -0.000000032 16 6 -0.000000079 0.000000486 0.000000046 17 6 -0.000000048 0.000000277 0.000000134 18 6 -0.000000161 -0.000000080 -0.000000026 19 6 -0.000000363 -0.000001735 -0.000000970 20 6 -0.000000182 -0.000000497 -0.000000249 21 6 -0.000000025 -0.000000635 -0.000000316 22 6 -0.000000053 -0.000001055 -0.000000536 23 6 -0.000000357 -0.000001269 -0.000000766 24 6 -0.000000456 -0.000001155 -0.000000760 25 6 -0.000000377 -0.000000763 -0.000000543 26 6 -0.000000035 0.000000550 0.000000213 27 6 -0.000000232 0.000000364 0.000000011 28 6 -0.000000229 0.000000490 0.000000130 29 6 -0.000000131 0.000000919 0.000000309 30 6 0.000000078 0.000001107 0.000000494 31 6 0.000000161 0.000000883 0.000000534 32 1 0.000000999 -0.000001139 0.000000103 33 1 0.000000913 0.000000166 0.000000646 34 1 -0.000000170 -0.000000135 -0.000000151 35 1 -0.000000036 0.000000928 0.000000390 36 1 0.000000052 0.000000275 0.000000150 37 1 0.000000134 -0.000000432 -0.000000128 38 1 0.000000037 -0.000001164 -0.000000505 39 1 -0.000000628 -0.000001350 -0.000000948 40 1 -0.000000532 -0.000000615 -0.000000596 41 1 -0.000000336 0.000000059 -0.000000195 42 1 -0.000000155 0.000001044 0.000000359 43 1 0.000000191 0.000001393 0.000000728 44 1 0.000000651 0.000000476 0.000000551 45 1 0.000000533 0.000000048 0.000000373 46 1 -0.000000816 0.000000538 -0.000000246 47 1 -0.000000798 0.000001043 -0.000000009 48 1 -0.000000690 0.000000995 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000033 Search for a local minimum. Step number 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= 1.77D-11 DEPred=-8.10D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.24798297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-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 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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-0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-8.463532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125433 10.941170 5.939222 7 7 0 2.681423 12.650971 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199824 11.972366 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459924 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369698 7.119353 3.455901 16 6 0 -1.475288 7.895658 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884349 6.085025 33 1 0 0.802066 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070015 8.960850 37 1 0 -1.020647 6.776363 10.485665 38 1 0 0.630867 5.739852 11.979838 39 1 0 3.190876 4.948674 8.607874 40 1 0 1.513999 5.969803 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519393 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186279 6.195709 3.086687 1.350502 7 N 7.632996 5.326324 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179049 10 C 7.218843 5.844808 6.183272 4.074117 2.083198 11 C 6.596142 4.018789 5.280794 3.826973 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316378 9.898750 5.606884 7.152292 25 C 4.981851 7.997038 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823518 4.796580 3.125392 33 H 6.777098 3.412554 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746238 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812585 39 H 7.122449 9.755136 9.735642 5.795069 7.480429 40 H 4.926394 7.377040 7.952531 3.622063 5.632760 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194395 11.289736 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975605 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261076 10.413470 6.486665 1.163211 9.126804 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555212 8.806958 3.732658 4.832392 7.736119 22 C 7.280492 9.532287 4.877856 3.510303 8.354864 23 C 7.206986 9.422754 5.089866 2.592215 8.190860 24 C 6.385361 8.562260 4.252120 3.510843 7.372990 25 C 5.552255 7.754807 2.871219 4.833503 6.672293 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151168 6.370487 9.683287 1.081943 33 H 3.232411 2.149312 6.169842 12.299607 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207713 37 H 6.921963 9.124849 4.073549 5.635898 8.125341 38 H 8.110270 10.341105 5.835951 3.493201 9.152124 39 H 6.645817 8.713464 4.891962 3.494518 7.515344 40 H 5.142791 7.242317 2.525489 5.647383 6.241174 41 H 4.189127 4.576786 4.923737 10.699357 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094529 7.452685 14.704771 6.976026 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985264 2.990132 9.638222 6.683543 47 H 6.642760 7.932546 3.470414 10.546405 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394249 8.972032 8.928027 8.919940 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386826 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393074 6.839691 6.597903 6.599037 6.872932 25 C 7.414590 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470437 3.065843 35 H 4.906128 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104058 8.352763 8.556468 8.275313 8.863565 39 H 8.645963 7.296857 6.939036 7.074732 7.214812 40 H 6.869194 5.155150 4.627059 4.613644 4.791240 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616151 11.491724 7.770021 32 H 6.777430 7.956295 7.073809 8.928123 7.173427 33 H 5.731556 7.623393 7.225591 11.307031 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435847 5.582045 48 H 3.436361 5.706852 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712293 27 C 8.698163 9.605361 9.359125 8.136821 7.052814 28 C 10.081413 10.988582 10.717539 9.473052 8.413674 29 C 10.846760 11.853608 11.708625 10.518444 9.377632 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949171 8.401126 8.133661 7.370230 6.859697 33 H 9.105744 10.072907 10.137743 9.239360 8.180777 34 H 5.103189 5.998813 5.846319 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406127 42 H 11.923826 12.919571 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567338 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935011 7.822211 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197882 7.207480 33 H 3.174476 3.708097 4.121977 4.109853 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514511 11.166435 10.527514 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144607 8.173948 9.455460 10.593029 10.578321 40 H 5.893406 6.117269 7.455127 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544519 5.215982 5.207847 37 H 9.150434 8.404533 9.278463 5.631534 6.818158 38 H 11.044728 9.156201 10.910986 7.022295 8.942663 39 H 9.441122 7.424187 9.518199 5.019139 8.084073 40 H 7.126791 6.495337 7.597725 2.752123 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523830 42 H 3.390749 7.979081 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324328 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030630 7.107240 9.061300 8.306272 6.113491 45 H 4.832592 5.528739 7.345075 6.678542 4.606681 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545770 5.158427 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669189016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3330 1969. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000015 0.000000722 0.000000357 2 9 0.000000322 0.000001111 0.000000662 3 9 -0.000000445 0.000000330 -0.000000116 4 8 -0.000000142 -0.000000038 -0.000000125 5 7 0.000000824 -0.000000241 0.000000374 6 7 0.000000605 -0.000000472 0.000000173 7 7 0.000001152 -0.000000483 0.000000322 8 7 -0.000000128 0.000000031 -0.000000051 9 7 -0.000000362 -0.000002094 -0.000001104 10 6 0.000000953 -0.000000868 0.000000254 11 6 0.000000729 -0.000000160 0.000000546 12 6 0.000000577 0.000000256 0.000000340 13 6 0.000000014 0.000000313 0.000000209 14 6 -0.000000172 0.000000634 0.000000147 15 6 -0.000000672 0.000000839 -0.000000014 16 6 -0.000000194 0.000000423 0.000000185 17 6 -0.000000024 0.000000281 0.000000071 18 6 -0.000000115 -0.000000018 -0.000000165 19 6 -0.000000588 -0.000001567 -0.000001172 20 6 -0.000000195 -0.000000462 -0.000000399 21 6 -0.000000034 -0.000000671 -0.000000252 22 6 -0.000000004 -0.000001106 -0.000000543 23 6 -0.000000194 -0.000001365 -0.000000684 24 6 -0.000000468 -0.000001139 -0.000000630 25 6 -0.000000375 -0.000000727 -0.000000560 26 6 -0.000000006 0.000000513 0.000000226 27 6 -0.000000210 0.000000323 0.000000035 28 6 -0.000000288 0.000000562 0.000000036 29 6 -0.000000101 0.000000892 0.000000344 30 6 0.000000078 0.000001089 0.000000563 31 6 0.000000088 0.000000928 0.000000422 32 1 0.000001056 -0.000001139 0.000000112 33 1 0.000000933 0.000000211 0.000000618 34 1 -0.000000168 -0.000000138 -0.000000171 35 1 -0.000000033 0.000000949 0.000000396 36 1 -0.000000005 0.000000285 0.000000132 37 1 0.000000111 -0.000000480 -0.000000121 38 1 -0.000000003 -0.000001180 -0.000000530 39 1 -0.000000635 -0.000001298 -0.000000962 40 1 -0.000000505 -0.000000594 -0.000000567 41 1 -0.000000336 0.000000040 -0.000000162 42 1 -0.000000156 0.000001041 0.000000371 43 1 0.000000206 0.000001389 0.000000730 44 1 0.000000643 0.000000456 0.000000622 45 1 0.000000540 0.000000055 0.000000308 46 1 -0.000000784 0.000000539 -0.000000228 47 1 -0.000000788 0.000001036 -0.000000015 48 1 -0.000000688 0.000000991 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000609 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 0.000000040 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= -1.73D-11 DEPred=-8.46D-12 R= 2.04D+00 Trust test= 2.04D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.23101770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.212449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979441 6.699204 2 9 0 -1.993399 10.817140 2.790045 3 9 0 2.391248 9.345354 -0.041549 4 8 0 1.083782 8.428268 4.480474 5 7 0 1.110926 11.214480 5.090746 6 7 0 2.125436 10.941163 5.939229 7 7 0 2.681448 12.650945 4.565648 8 7 0 -0.489315 7.380110 6.492301 9 7 0 3.766273 4.199846 11.972369 10 6 0 3.039743 11.827357 5.584466 11 6 0 1.459946 12.231501 4.281588 12 6 0 -0.109705 10.439036 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352522 8.344490 4.379652 15 6 0 -1.369711 7.119360 3.455902 16 6 0 -1.475292 7.895661 5.810219 17 6 0 -2.183648 7.277652 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981168 4.681896 11.262229 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110581 6.362913 10.063664 22 6 0 0.820024 5.787072 10.912863 23 6 0 2.016341 5.273749 10.389950 24 6 0 2.265941 5.345755 9.012315 25 6 0 1.325518 5.921002 8.171963 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188306 9.284856 1.974574 28 6 0 1.302950 9.709533 0.659560 29 6 0 0.339072 10.493221 0.044142 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997235 11.884325 6.085031 33 1 0 0.802095 12.631976 3.522951 34 1 0 0.898577 7.980671 5.330049 35 1 0 -2.210885 8.979400 4.143961 36 1 0 -2.733844 7.070002 8.960846 37 1 0 -1.020685 6.776287 10.485658 38 1 0 0.630834 5.739786 11.979829 39 1 0 3.190915 4.948760 8.607886 40 1 0 1.514035 5.969879 7.105406 41 1 0 1.960963 8.672110 2.421670 42 1 0 0.462180 10.806222 -0.986532 43 1 0 -1.566011 11.471829 0.357068 44 1 0 -0.941683 11.087888 4.836112 45 1 0 -0.251795 10.115168 6.146514 46 1 0 -0.489985 6.497030 3.635539 47 1 0 -2.265068 6.519403 3.637536 48 1 0 -1.371450 7.427344 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927374 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446991 3.884319 5.610107 2.852393 0.000000 6 N 5.938586 5.186283 6.195721 3.086689 1.350502 7 N 7.633010 5.326330 5.677799 4.515617 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384919 9 N 9.349231 12.699507 13.141581 9.011315 10.179032 10 C 7.218852 5.844813 6.183278 4.074112 2.083198 11 C 6.596158 4.018794 5.280784 3.826962 1.345691 12 C 4.088706 3.015402 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715539 3.808665 5.597501 2.963547 5.059276 16 C 1.737233 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346361 9.526145 4.977156 5.927506 18 C 2.543228 6.358949 8.775520 4.072239 5.347597 19 C 8.188873 11.582981 12.242191 7.976690 9.179306 20 C 3.982869 7.642692 9.472002 4.748936 6.060293 21 C 4.699278 8.734454 10.829101 6.071590 7.054055 22 C 6.073834 9.959775 11.624511 6.958528 7.964824 23 C 6.764683 10.225740 11.204226 6.763324 8.012092 24 C 6.297187 9.316366 9.898735 5.606868 7.152251 25 C 4.981854 7.997025 8.962351 4.468994 6.128690 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931762 2.343705 3.610220 4.799928 4.715115 31 C 5.611392 1.354436 4.068842 3.688089 3.682703 32 H 8.006544 6.919791 6.823528 4.796576 3.125392 33 H 6.777116 3.412560 5.102249 4.320574 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249596 35 H 2.845804 2.292963 6.231536 3.357353 4.114172 36 H 2.448624 7.257278 10.605984 6.040935 6.851031 37 H 4.423465 8.746263 11.360610 6.574196 7.303861 38 H 6.770121 10.822119 12.673307 7.979563 8.812618 39 H 7.122451 9.755115 9.735616 5.795042 7.480365 40 H 4.926399 7.377017 7.952503 3.622025 5.632689 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125427 43 H 7.374143 2.555514 4.510065 5.769501 5.444256 44 H 4.150821 2.316420 6.159255 3.361929 2.072212 45 H 3.497270 3.846015 6.772769 2.721230 2.044538 46 H 4.208524 4.651717 5.471328 2.630654 5.189882 47 H 3.463539 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467547 4.882060 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445730 0.000000 9 N 9.194372 11.289705 7.632513 0.000000 10 C 1.321800 1.358184 5.749471 9.975574 0.000000 11 C 2.203547 1.322380 5.676519 11.356704 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298020 4.422615 2.970498 10.011732 4.295823 14 C 4.612069 5.903648 2.477588 10.051342 5.733579 15 C 5.743617 6.945636 3.172192 10.364945 6.792591 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038454 8.044374 2.306735 7.760535 7.354154 18 C 5.252661 7.378512 1.378669 6.862472 6.560186 19 C 8.261055 10.413442 6.486665 1.163211 9.126776 20 C 5.643293 7.882907 2.462904 5.393126 6.869454 21 C 6.555235 8.806983 3.732662 4.832391 7.736142 22 C 7.280507 9.532303 4.877859 3.510302 8.354879 23 C 7.206968 9.422732 5.089866 2.592215 8.190836 24 C 6.385311 8.562202 4.252118 3.510843 7.372929 25 C 5.552205 7.754752 2.871215 4.833503 6.672235 26 C 4.023642 4.382609 4.427036 11.345402 4.659532 27 C 4.397732 4.502631 5.181923 11.509089 4.787843 28 C 5.483457 5.080323 6.531408 12.822022 5.635275 29 C 6.176066 5.530507 7.208081 13.915275 6.306245 30 C 5.916409 5.428754 6.690540 13.790251 6.208803 31 C 4.909164 4.873858 5.366007 12.571993 5.434686 32 H 2.101058 2.151169 6.370475 9.683249 1.081943 33 H 3.232411 2.149312 6.169836 12.299587 3.147114 34 H 3.262023 5.057114 1.907288 8.163255 4.409797 35 H 5.086765 6.131312 3.322083 10.947809 6.144510 36 H 6.908593 8.932530 3.350790 7.717421 8.207720 37 H 6.922014 9.124906 4.073556 5.635896 8.125396 38 H 8.110303 10.341143 5.835954 3.493201 9.152160 39 H 6.645740 8.713375 4.891958 3.494518 7.515252 40 H 5.142708 7.242229 2.525482 5.647382 6.241081 41 H 4.189137 4.576775 4.923734 10.699352 4.595936 42 H 7.123959 6.257384 8.281095 14.916245 7.131940 43 H 6.713337 6.094535 7.452685 14.704767 6.976034 44 H 3.262761 3.955171 4.085978 10.978895 4.118082 45 H 2.525165 4.187268 2.767044 9.223692 3.752560 46 H 5.647808 6.985254 2.990137 9.638232 6.683538 47 H 6.642760 7.932542 3.470417 10.546414 7.752801 48 H 6.086725 6.954824 4.179230 11.326941 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214538 4.789574 4.817727 3.915581 4.672536 18 C 6.681034 4.387800 4.270131 3.670767 4.346688 19 C 10.394229 8.972025 8.928023 8.919940 9.263375 20 C 7.400214 5.369016 5.282798 4.933538 5.478287 21 C 8.386851 6.411913 6.528341 6.146305 6.769057 22 C 9.268979 7.492024 7.594926 7.344603 7.885188 23 C 9.275342 7.683391 7.629001 7.543366 7.934270 24 C 8.393027 6.839666 6.597889 6.599034 6.872944 25 C 7.414545 5.641171 5.342675 5.237061 5.562513 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715286 5.090103 4.354547 5.125932 5.093426 30 C 4.372146 4.400193 3.851721 4.424444 4.634136 31 C 3.676203 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601430 4.874305 5.925384 34 H 4.414064 2.665860 1.923667 2.470438 3.065846 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131691 5.747494 5.877020 4.951738 5.671658 37 H 8.625739 6.564974 6.820704 6.312898 7.046771 38 H 10.104093 8.352792 8.556485 8.275318 8.863562 39 H 8.645890 7.296816 6.939011 7.074727 7.214828 40 H 6.869118 5.155101 4.627027 4.613638 4.791260 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547977 6.138404 5.438438 6.176504 6.056732 43 H 5.013519 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406290 3.774379 2.452349 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944584 3.764670 2.452421 2.425325 25 C 4.161928 3.764120 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763032 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224445 7.967943 12.730926 9.097448 31 C 4.534337 6.862813 6.616153 11.491721 7.770022 32 H 6.777426 7.956298 7.073802 8.928088 7.173412 33 H 5.731559 7.623408 7.225594 11.307014 8.092834 34 H 2.423436 4.173220 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802841 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940738 37 H 4.829016 2.741435 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187459 5.883549 4.634032 2.675957 3.408616 40 H 3.784471 4.035280 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643362 10.059196 9.629652 13.924253 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379931 5.139742 5.008941 9.885366 6.130799 45 H 2.556609 3.927227 3.540233 8.132837 4.485810 46 H 2.766990 4.796155 4.187603 8.573798 5.083959 47 H 2.690425 4.482094 4.395357 9.435855 5.582046 48 H 3.436361 5.706848 5.403199 10.241530 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036428 9.077382 9.031161 7.922437 6.712278 27 C 8.698174 9.605370 9.359122 8.136806 7.052798 28 C 10.081424 10.988591 10.717536 9.473037 8.413659 29 C 10.846771 11.853617 11.708623 10.518430 9.377618 30 C 10.332342 11.439343 11.457360 10.361721 9.131675 31 C 8.978988 10.109992 10.189819 9.146859 7.884978 32 H 7.949192 8.401139 8.133633 7.370161 6.859633 33 H 9.105771 10.072926 10.137730 9.239318 8.180737 34 H 5.103201 5.998822 5.846317 4.729858 3.535674 35 H 6.804423 8.074367 8.403194 7.546272 6.171284 36 H 2.932183 4.252795 5.275711 5.289001 4.291965 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247651 9.040218 8.662875 7.388793 6.406110 42 H 11.923837 12.919579 12.745510 11.534610 10.415794 43 H 11.065139 12.224337 12.325102 11.275014 10.012252 44 H 7.095309 8.254039 8.567335 7.791124 6.554754 45 H 5.426180 6.526814 6.825726 6.107300 4.917457 46 H 6.440709 7.428298 7.307541 6.150633 4.920061 47 H 6.779486 7.936276 8.091799 7.127113 5.814759 48 H 7.831960 8.934998 8.935018 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436196 7.197892 7.207489 33 H 3.174464 3.708077 4.121958 4.109838 3.623773 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312451 9.600738 10.033387 9.220700 37 H 8.340745 9.143911 10.514533 11.166458 10.527538 38 H 10.055711 10.629366 12.014954 12.850716 12.390331 39 H 8.144582 8.173921 9.455435 10.593005 10.578298 40 H 5.893377 6.117239 7.455099 8.467739 8.313723 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653415 4.731939 5.436452 5.219779 47 H 4.007327 4.726411 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471674 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040852 4.990947 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860978 8.761019 8.544538 5.215984 5.207847 37 H 9.150459 8.404588 9.278519 5.631555 6.818167 38 H 11.044745 9.156237 10.911022 7.022310 8.942667 39 H 9.441099 7.424083 9.518132 5.019115 8.084066 40 H 7.126765 6.495238 7.597657 2.752084 5.630489 41 H 3.369654 5.280619 4.270402 3.172604 4.523829 42 H 3.390749 7.979093 4.876921 6.933497 6.066673 43 H 2.136507 7.995587 4.120277 6.556898 4.579150 44 H 2.813146 5.156260 2.673829 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246890 7.426850 6.270544 2.645876 3.063030 47 H 4.426081 8.601689 6.839895 3.874087 2.512168 48 H 3.062226 7.887437 5.749498 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712196 2.456501 0.000000 39 H 6.302938 4.960188 4.306941 0.000000 40 H 4.764179 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804105 10.085939 7.324301 5.425788 42 H 11.096137 12.249507 13.922060 11.567572 9.485573 43 H 9.734726 11.177379 13.144239 11.543602 9.235702 44 H 6.030645 7.107285 9.061330 8.306234 6.113449 45 H 4.832605 5.528787 7.345105 6.678501 4.606632 46 H 5.807073 6.876318 8.453214 6.377335 4.041529 47 H 5.372201 6.965002 8.864982 7.545797 5.158461 48 H 6.702993 8.111935 9.924032 8.087230 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494510 6.390564 6.054323 4.766695 4.410517 47 H 4.896101 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128206 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672019130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2750 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3054 2486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000018 0.000000726 0.000000271 2 9 0.000000306 0.000001099 0.000000687 3 9 -0.000000461 0.000000352 -0.000000119 4 8 -0.000000150 -0.000000058 -0.000000099 5 7 0.000000572 -0.000000073 0.000000325 6 7 0.000000907 -0.000000710 0.000000189 7 7 0.000000951 -0.000000548 0.000000492 8 7 -0.000000276 0.000000106 -0.000000163 9 7 -0.000000446 -0.000002034 -0.000001179 10 6 0.000000941 -0.000000687 0.000000172 11 6 0.000001117 -0.000000075 0.000000419 12 6 0.000000397 0.000000093 0.000000420 13 6 0.000000043 0.000000348 0.000000103 14 6 -0.000000199 0.000000694 0.000000226 15 6 -0.000000610 0.000000785 -0.000000032 16 6 -0.000000047 0.000000469 0.000000061 17 6 -0.000000054 0.000000274 0.000000142 18 6 -0.000000172 -0.000000075 -0.000000032 19 6 -0.000000236 -0.000001816 -0.000000854 20 6 -0.000000184 -0.000000500 -0.000000237 21 6 -0.000000051 -0.000000620 -0.000000318 22 6 -0.000000127 -0.000001018 -0.000000519 23 6 -0.000000374 -0.000001260 -0.000000773 24 6 -0.000000455 -0.000001146 -0.000000853 25 6 -0.000000378 -0.000000761 -0.000000572 26 6 -0.000000047 0.000000552 0.000000225 27 6 -0.000000224 0.000000364 0.000000004 28 6 -0.000000228 0.000000490 0.000000128 29 6 -0.000000140 0.000000922 0.000000314 30 6 0.000000088 0.000001104 0.000000482 31 6 0.000000167 0.000000886 0.000000531 32 1 0.000000994 -0.000001138 0.000000101 33 1 0.000000899 0.000000169 0.000000633 34 1 -0.000000169 -0.000000142 -0.000000140 35 1 -0.000000040 0.000000926 0.000000387 36 1 0.000000062 0.000000276 0.000000149 37 1 0.000000143 -0.000000430 -0.000000135 38 1 0.000000038 -0.000001162 -0.000000488 39 1 -0.000000615 -0.000001360 -0.000000952 40 1 -0.000000539 -0.000000616 -0.000000589 41 1 -0.000000331 0.000000058 -0.000000195 42 1 -0.000000155 0.000001043 0.000000362 43 1 0.000000192 0.000001392 0.000000731 44 1 0.000000651 0.000000478 0.000000543 45 1 0.000000533 0.000000045 0.000000372 46 1 -0.000000819 0.000000539 -0.000000247 47 1 -0.000000800 0.000001043 -0.000000009 48 1 -0.000000690 0.000000997 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000609 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 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= -4.55D-13 DEPred=-1.21D-11 R= 3.75D-02 Trust test= 3.75D-02 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.23092917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.227410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125433 10.941170 5.939222 7 7 0 2.681423 12.650971 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199824 11.972366 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459924 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345703 9.012308 25 6 0 1.325498 5.920957 8.171956 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884349 6.085025 33 1 0 0.802066 12.631994 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070014 8.960850 37 1 0 -1.020646 6.776364 10.485665 38 1 0 0.630868 5.739852 11.979838 39 1 0 3.190876 4.948674 8.607874 40 1 0 1.513999 5.969803 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186279 6.195708 3.086686 1.350502 7 N 7.632996 5.326324 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179049 10 C 7.218843 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018789 5.280794 3.826974 1.345691 12 C 4.088694 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316378 9.898750 5.606884 7.152292 25 C 4.981851 7.997038 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611387 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823518 4.796580 3.125392 33 H 6.777098 3.412554 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746237 11.360590 6.574172 7.303810 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735642 5.795069 7.480429 40 H 4.926394 7.377040 7.952531 3.622063 5.632760 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194395 11.289736 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975605 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970499 10.011735 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261076 10.413470 6.486665 1.163211 9.126804 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555212 8.806958 3.732658 4.832392 7.736119 22 C 7.280492 9.532286 4.877856 3.510303 8.354864 23 C 7.206986 9.422754 5.089866 2.592215 8.190860 24 C 6.385361 8.562261 4.252121 3.510843 7.372990 25 C 5.552255 7.754807 2.871219 4.833503 6.672293 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397721 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916400 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370487 9.683287 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908588 8.932517 3.350790 7.717418 8.207713 37 H 6.921963 9.124848 4.073549 5.635898 8.125340 38 H 8.110270 10.341105 5.835951 3.493201 9.152124 39 H 6.645817 8.713465 4.891962 3.494518 7.515345 40 H 5.142791 7.242318 2.525489 5.647382 6.241174 41 H 4.189127 4.576786 4.923737 10.699356 4.595934 42 H 7.123948 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094529 7.452685 14.704771 6.976026 44 H 3.262763 3.955167 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985264 2.990132 9.638222 6.683543 47 H 6.642760 7.932547 3.470414 10.546406 7.752804 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394249 8.972032 8.928026 8.919939 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393074 6.839691 6.597904 6.599037 6.872932 25 C 7.414590 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614932 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645963 7.296858 6.939036 7.074732 7.214812 40 H 6.869194 5.155150 4.627059 4.613644 4.791240 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616151 11.491724 7.770021 32 H 6.777430 7.956295 7.073809 8.928123 7.173427 33 H 5.731556 7.623393 7.225591 11.307031 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435847 5.582045 48 H 3.436361 5.706852 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712293 27 C 8.698163 9.605361 9.359125 8.136821 7.052814 28 C 10.081413 10.988582 10.717539 9.473052 8.413674 29 C 10.846760 11.853608 11.708625 10.518444 9.377632 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949170 8.401126 8.133661 7.370230 6.859697 33 H 9.105744 10.072907 10.137743 9.239360 8.180777 34 H 5.103189 5.998813 5.846318 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406127 42 H 11.923826 12.919570 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567338 7.791146 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440711 7.428297 7.307532 6.150617 4.920045 47 H 6.779496 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197882 7.207480 33 H 3.174476 3.708097 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340720 9.143889 10.514511 11.166435 10.527514 38 H 10.055695 10.629350 12.014938 12.850700 12.390314 39 H 8.144607 8.173948 9.455460 10.593029 10.578321 40 H 5.893406 6.117269 7.455127 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544519 5.215982 5.207847 37 H 9.150434 8.404533 9.278463 5.631533 6.818158 38 H 11.044728 9.156201 10.910986 7.022295 8.942662 39 H 9.441122 7.424187 9.518199 5.019139 8.084073 40 H 7.126791 6.495338 7.597726 2.752123 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523830 42 H 3.390749 7.979081 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673822 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426854 6.270557 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085925 7.324328 5.425822 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030630 7.107240 9.061300 8.306272 6.113491 45 H 4.832592 5.528739 7.345075 6.678542 4.606682 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545770 5.158427 48 H 6.702999 8.111939 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869987 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669140464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2045 61. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000074 0.000000736 0.000000367 2 9 0.000000326 0.000001111 0.000000660 3 9 -0.000000440 0.000000327 -0.000000118 4 8 -0.000000148 -0.000000038 -0.000000117 5 7 0.000000918 -0.000000260 0.000000419 6 7 0.000000516 -0.000000428 0.000000107 7 7 0.000001211 -0.000000428 0.000000286 8 7 -0.000000148 0.000000007 0.000000035 9 7 -0.000000429 -0.000002053 -0.000001165 10 6 0.000000955 -0.000000933 0.000000311 11 6 0.000000599 -0.000000228 0.000000562 12 6 0.000000624 0.000000307 0.000000338 13 6 0.000000019 0.000000311 0.000000216 14 6 -0.000000171 0.000000631 0.000000115 15 6 -0.000000679 0.000000845 -0.000000017 16 6 -0.000000146 0.000000405 0.000000216 17 6 0.000000027 0.000000266 0.000000078 18 6 -0.000000062 -0.000000009 -0.000000233 19 6 -0.000000239 -0.000001778 -0.000000857 20 6 -0.000000206 -0.000000460 -0.000000402 21 6 -0.000000048 -0.000000650 -0.000000362 22 6 -0.000000222 -0.000001012 -0.000000469 23 6 -0.000000308 -0.000001297 -0.000000797 24 6 -0.000000447 -0.000001111 -0.000000872 25 6 -0.000000478 -0.000000675 -0.000000557 26 6 -0.000000005 0.000000509 0.000000219 27 6 -0.000000216 0.000000322 0.000000043 28 6 -0.000000292 0.000000567 0.000000032 29 6 -0.000000098 0.000000891 0.000000343 30 6 0.000000072 0.000001089 0.000000575 31 6 0.000000089 0.000000922 0.000000416 32 1 0.000001073 -0.000001133 0.000000113 33 1 0.000000942 0.000000224 0.000000613 34 1 -0.000000172 -0.000000133 -0.000000183 35 1 -0.000000037 0.000000955 0.000000395 36 1 -0.000000014 0.000000288 0.000000124 37 1 0.000000132 -0.000000497 -0.000000111 38 1 0.000000019 -0.000001200 -0.000000482 39 1 -0.000000588 -0.000001321 -0.000000945 40 1 -0.000000490 -0.000000602 -0.000000535 41 1 -0.000000339 0.000000040 -0.000000161 42 1 -0.000000156 0.000001042 0.000000369 43 1 0.000000206 0.000001389 0.000000729 44 1 0.000000642 0.000000446 0.000000630 45 1 0.000000537 0.000000056 0.000000293 46 1 -0.000000780 0.000000539 -0.000000225 47 1 -0.000000789 0.000001035 -0.000000015 48 1 -0.000000688 0.000000989 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000610 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 0.000000047 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= 2.96D-11 DEPred=-1.23D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.26935199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 -0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 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0.00000 0.00000 0.00000 0.00081 D121 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.560022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979439 6.699204 2 9 0 -1.993399 10.817142 2.790045 3 9 0 2.391246 9.345353 -0.041550 4 8 0 1.083782 8.428267 4.480473 5 7 0 1.110927 11.214479 5.090746 6 7 0 2.125436 10.941161 5.939230 7 7 0 2.681452 12.650942 4.565648 8 7 0 -0.489315 7.380111 6.492301 9 7 0 3.766274 4.199849 11.972370 10 6 0 3.039745 11.827354 5.584467 11 6 0 1.459950 12.231498 4.281588 12 6 0 -0.109705 10.439036 5.114133 13 6 0 -0.053205 9.196323 4.182530 14 6 0 -1.352522 8.344490 4.379652 15 6 0 -1.369712 7.119361 3.455902 16 6 0 -1.475292 7.895662 5.810219 17 6 0 -2.183649 7.277651 8.054275 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981170 4.681898 11.262230 20 6 0 0.123649 6.433703 8.681932 21 6 0 -0.110583 6.362909 10.063663 22 6 0 0.820021 5.787068 10.912862 23 6 0 2.016342 5.273751 10.389950 24 6 0 2.265944 5.345761 9.012316 25 6 0 1.325521 5.921008 8.171964 26 6 0 0.071777 9.645977 2.730696 27 6 0 1.188305 9.284856 1.974574 28 6 0 1.302949 9.709532 0.659559 29 6 0 0.339071 10.493221 0.044142 30 6 0 -0.779467 10.860590 0.785691 31 6 0 -0.891988 10.436125 2.099960 32 1 0 3.997236 11.884321 6.085032 33 1 0 0.802100 12.631974 3.522950 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210886 8.979401 4.143962 36 1 0 -2.733845 7.070000 8.960845 37 1 0 -1.020690 6.776278 10.485656 38 1 0 0.630829 5.739778 11.979828 39 1 0 3.190921 4.948771 8.607887 40 1 0 1.514039 5.969888 7.105407 41 1 0 1.960961 8.672109 2.421669 42 1 0 0.462178 10.806222 -0.986533 43 1 0 -1.566011 11.471829 0.357069 44 1 0 -0.941681 11.087889 4.836112 45 1 0 -0.251795 10.115169 6.146514 46 1 0 -0.489987 6.497030 3.635538 47 1 0 -2.265069 6.519404 3.637536 48 1 0 -1.371452 7.427345 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927375 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639047 4.246564 4.795748 0.000000 5 N 5.446993 3.884320 5.610108 2.852393 0.000000 6 N 5.938586 5.186284 6.195723 3.086689 1.350502 7 N 7.633011 5.326332 5.677799 4.515615 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384918 9 N 9.349232 12.699507 13.141582 9.011315 10.179030 10 C 7.218853 5.844814 6.183280 4.074111 2.083198 11 C 6.596160 4.018796 5.280783 3.826960 1.345691 12 C 4.088708 3.015402 5.833692 2.422628 1.446305 13 C 4.036807 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008584 5.879162 2.439828 3.848515 15 C 3.715538 3.808665 5.597501 2.963548 5.059276 16 C 1.737234 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346362 9.526145 4.977156 5.927507 18 C 2.543228 6.358950 8.775520 4.072239 5.347597 19 C 8.188874 11.582981 12.242191 7.976690 9.179304 20 C 3.982869 7.642692 9.472002 4.748936 6.060292 21 C 4.699278 8.734455 10.829102 6.071592 7.054057 22 C 6.073833 9.959776 11.624512 6.958530 7.964826 23 C 6.764683 10.225740 11.204226 6.763325 8.012090 24 C 6.297188 9.316365 9.898733 5.606866 7.152246 25 C 4.981854 7.997024 8.962349 4.468992 6.128685 26 C 5.267955 2.374889 3.627073 2.359807 3.018256 27 C 6.424967 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844044 3.617364 2.352948 4.949714 5.155986 30 C 6.931762 2.343705 3.610220 4.799928 4.715116 31 C 5.611393 1.354436 4.068842 3.688089 3.682703 32 H 8.006545 6.919792 6.823531 4.796575 3.125392 33 H 6.777119 3.412561 5.102247 4.320573 2.136037 34 H 4.099456 4.781286 5.739728 0.977968 3.249595 35 H 2.845804 2.292963 6.231536 3.357353 4.114172 36 H 2.448624 7.257279 10.605984 6.040935 6.851032 37 H 4.423464 8.746266 11.360613 6.574199 7.303867 38 H 6.770121 10.822121 12.673309 7.979566 8.812621 39 H 7.122452 9.755113 9.735613 5.795039 7.480357 40 H 4.926400 7.377014 7.952499 3.622020 5.632680 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877506 4.504722 2.597775 5.994098 6.125428 43 H 7.374143 2.555514 4.510065 5.769501 5.444257 44 H 4.150824 2.316420 6.159255 3.361929 2.072212 45 H 3.497272 3.846015 6.772769 2.721230 2.044538 46 H 4.208522 4.651717 5.471327 2.630654 5.189882 47 H 3.463537 4.388917 6.572893 3.945770 5.962625 48 H 4.611338 3.467547 4.882060 3.365594 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452403 6.445728 0.000000 9 N 9.194369 11.289701 7.632513 0.000000 10 C 1.321800 1.358184 5.749469 9.975569 0.000000 11 C 2.203547 1.322380 5.676517 11.356701 2.087242 12 C 2.434906 3.603320 3.376459 10.049183 3.473855 13 C 3.298020 4.422615 2.970498 10.011732 4.295823 14 C 4.612068 5.903648 2.477588 10.051343 5.733579 15 C 5.743617 6.945635 3.172193 10.364947 6.792591 16 C 4.717727 6.437403 1.305059 8.894108 5.991220 17 C 6.038454 8.044375 2.306735 7.760535 7.354154 18 C 5.252660 7.378512 1.378669 6.862473 6.560185 19 C 8.261052 10.413438 6.486666 1.163211 9.126771 20 C 5.643291 7.882906 2.462904 5.393126 6.869451 21 C 6.555237 8.806986 3.732662 4.832392 7.736144 22 C 7.280508 9.532304 4.877859 3.510303 8.354880 23 C 7.206965 9.422728 5.089866 2.592215 8.190832 24 C 6.385303 8.562194 4.252118 3.510844 7.372920 25 C 5.552197 7.754745 2.871215 4.833503 6.672227 26 C 4.023643 4.382609 4.427036 11.345403 4.659533 27 C 4.397733 4.502631 5.181923 11.509090 4.787844 28 C 5.483458 5.080323 6.531408 12.822023 5.635277 29 C 6.176068 5.530508 7.208081 13.915275 6.306247 30 C 5.916410 5.428755 6.690540 13.790251 6.208805 31 C 4.909165 4.873859 5.366007 12.571993 5.434688 32 H 2.101058 2.151169 6.370473 9.683243 1.081943 33 H 3.232411 2.149312 6.169835 12.299584 3.147114 34 H 3.262022 5.057111 1.907288 8.163256 4.409795 35 H 5.086765 6.131312 3.322083 10.947810 6.144510 36 H 6.908593 8.932531 3.350790 7.717422 8.207721 37 H 6.922019 9.124913 4.073556 5.635897 8.125402 38 H 8.110306 10.341146 5.835955 3.493201 9.152163 39 H 6.645730 8.713362 4.891958 3.494519 7.515239 40 H 5.142696 7.242217 2.525481 5.647382 6.241068 41 H 4.189139 4.576774 4.923734 10.699353 4.595937 42 H 7.123961 6.257385 8.281095 14.916245 7.131942 43 H 6.713339 6.094537 7.452685 14.704768 6.976036 44 H 3.262761 3.955171 4.085978 10.978894 4.118082 45 H 2.525164 4.187268 2.767043 9.223692 3.752560 46 H 5.647807 6.985252 2.990138 9.638234 6.683538 47 H 6.642760 7.932541 3.470418 10.546416 7.752801 48 H 6.086725 6.954824 4.179230 11.326943 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392896 1.554160 0.000000 14 C 4.798796 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534455 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214540 4.789576 4.817728 3.915581 4.672535 18 C 6.681034 4.387801 4.270131 3.670767 4.346688 19 C 10.394226 8.972025 8.928024 8.919941 9.263376 20 C 7.400213 5.369016 5.282798 4.933538 5.478288 21 C 8.386854 6.411916 6.528343 6.146305 6.769057 22 C 9.268980 7.492026 7.594927 7.344603 7.885188 23 C 9.275339 7.683390 7.629001 7.543366 7.934271 24 C 8.393021 6.839663 6.597887 6.599034 6.872946 25 C 7.414538 5.641168 5.342673 5.237061 5.562514 26 C 3.319218 2.518462 1.525002 2.538021 2.997933 27 C 3.752174 3.588007 2.534612 3.622774 3.664308 28 C 4.416339 4.729798 3.809706 4.770110 4.655280 29 C 4.715286 5.090103 4.354547 5.125932 5.093425 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614930 32 H 3.132215 4.460769 5.220242 6.637668 7.643383 33 H 1.081055 2.858711 3.601429 4.874305 5.925383 34 H 4.414062 2.665860 1.923667 2.470438 3.065846 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131693 5.747496 5.877021 4.951738 5.671657 37 H 8.625745 6.564979 6.820707 6.312899 7.046770 38 H 10.104097 8.352795 8.556487 8.275318 8.863562 39 H 8.645880 7.296811 6.939008 7.074727 7.214831 40 H 6.869108 5.155094 4.627024 4.613638 4.791263 41 H 4.047167 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013520 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091285 4.227324 2.788576 2.170434 1.092466 47 H 6.849714 4.710568 3.515004 2.171271 1.092979 48 H 5.882935 4.241242 2.831568 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028530 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774379 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545472 4.944584 3.764670 2.452422 2.425325 25 C 4.161928 3.764120 2.486912 3.718375 1.402648 26 C 3.865293 6.247913 5.756147 10.290467 6.763032 27 C 4.872041 7.236140 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224445 7.967943 12.730926 9.097448 31 C 4.534338 6.862814 6.616153 11.491721 7.770022 32 H 6.777425 7.956297 7.073800 8.928082 7.173409 33 H 5.731559 7.623410 7.225594 11.307011 8.092833 34 H 2.423436 4.173220 3.158108 7.099991 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080603 2.216027 6.607632 2.940738 37 H 4.829016 2.741434 2.729872 4.583053 2.163398 38 H 6.866415 5.069152 4.648098 2.675473 3.408062 39 H 6.187459 5.883550 4.634032 2.675958 3.408616 40 H 3.784471 4.035280 2.687834 4.592446 2.152612 41 H 4.888044 7.130817 6.269245 9.752852 6.897613 42 H 7.643363 10.059196 9.629652 13.924254 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379932 5.139744 5.008942 9.885366 6.130799 45 H 2.556609 3.927228 3.540234 8.132837 4.485810 46 H 2.766990 4.796154 4.187604 8.573800 5.083959 47 H 2.690425 4.482092 4.395357 9.435857 5.582047 48 H 3.436361 5.706847 5.403199 10.241531 6.526186 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036430 9.077384 9.031161 7.922435 6.712277 27 C 8.698176 9.605371 9.359122 8.136805 7.052797 28 C 10.081425 10.988593 10.717536 9.473035 8.413658 29 C 10.846773 11.853619 11.708623 10.518428 9.377617 30 C 10.332343 11.439344 11.457360 10.361719 9.131674 31 C 8.978990 10.109993 10.189820 9.146857 7.884976 32 H 7.949194 8.401139 8.133627 7.370151 6.859624 33 H 9.105773 10.072928 10.137728 9.239312 8.180731 34 H 5.103202 5.998823 5.846317 4.729856 3.535672 35 H 6.804423 8.074367 8.403194 7.546272 6.171283 36 H 2.932182 4.252794 5.275711 5.289002 4.291966 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247653 9.040219 8.662875 7.388791 6.406108 42 H 11.923839 12.919581 12.745510 11.534608 10.415792 43 H 11.065140 12.224338 12.325102 11.275012 10.012250 44 H 7.095312 8.254041 8.567334 7.791121 6.554751 45 H 5.426183 6.526816 6.825725 6.107297 4.917454 46 H 6.440708 7.428298 7.307542 6.150635 4.920063 47 H 6.779485 7.936276 8.091800 7.127116 5.814761 48 H 7.831960 8.934998 8.935019 7.822224 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627698 5.616332 6.436198 7.197895 7.207491 33 H 3.174463 3.708075 4.121956 4.109837 3.623773 34 H 3.195852 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106801 36 H 7.302187 8.312451 9.600738 10.033387 9.220700 37 H 8.340747 9.143913 10.514535 11.166460 10.527541 38 H 10.055714 10.629369 12.014956 12.850718 12.390333 39 H 8.144579 8.173919 9.455432 10.593003 10.578295 40 H 5.893373 6.117235 7.455096 8.467736 8.313721 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653415 4.731938 5.436452 5.219778 47 H 4.007327 4.726411 5.637021 5.956949 5.402400 48 H 2.666401 3.192199 3.926335 4.232135 3.842902 31 32 33 34 35 31 C 0.000000 32 H 6.471676 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040850 4.990945 0.000000 35 H 2.835397 7.123699 4.775461 3.474625 0.000000 36 H 7.860978 8.761019 8.544540 5.215985 5.207847 37 H 9.150461 8.404593 9.278525 5.631558 6.818168 38 H 11.044747 9.156240 10.911026 7.022312 8.942668 39 H 9.441097 7.424068 9.518123 5.019112 8.084066 40 H 7.126762 6.495225 7.597648 2.752080 5.630488 41 H 3.369654 5.280620 4.270399 3.172604 4.523829 42 H 3.390749 7.979095 4.876920 6.933497 6.066673 43 H 2.136507 7.995589 4.120277 6.556898 4.579151 44 H 2.813146 5.156260 2.673830 3.644904 2.556496 45 H 4.109435 4.603036 3.785246 2.558525 3.022949 46 H 4.246890 7.426849 6.270542 2.645877 3.063030 47 H 4.426081 8.601688 6.839895 3.874088 2.512168 48 H 3.062226 7.887437 5.749497 3.741720 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312190 0.000000 38 H 4.712195 2.456501 0.000000 39 H 6.302939 4.960188 4.306942 0.000000 40 H 4.764181 4.301302 4.959132 2.472257 0.000000 41 H 8.207849 8.804108 10.085942 7.324298 5.425785 42 H 11.096137 12.249509 13.922062 11.567569 9.485570 43 H 9.734727 11.177382 13.144241 11.543600 9.235699 44 H 6.030647 7.107291 9.061333 8.306230 6.113444 45 H 4.832607 5.528793 7.345109 6.678496 4.606625 46 H 5.807072 6.876317 8.453214 6.377338 4.041533 47 H 5.372199 6.964999 8.864981 7.545800 5.158465 48 H 6.702992 8.111934 9.924032 8.087232 5.702678 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566528 7.201921 6.089775 1.771801 0.000000 46 H 3.494509 6.390563 6.054323 4.766696 4.410517 47 H 4.896101 6.869985 5.981360 4.904996 4.824704 48 H 3.557333 5.128206 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672103302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000020 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000045 0.000000720 0.000000260 2 9 0.000000302 0.000001099 0.000000689 3 9 -0.000000464 0.000000354 -0.000000118 4 8 -0.000000151 -0.000000060 -0.000000101 5 7 0.000000533 -0.000000047 0.000000301 6 7 0.000000960 -0.000000746 0.000000226 7 7 0.000000901 -0.000000577 0.000000507 8 7 -0.000000288 0.000000119 -0.000000194 9 7 -0.000000433 -0.000002040 -0.000001168 10 6 0.000000942 -0.000000651 0.000000146 11 6 0.000001192 -0.000000032 0.000000399 12 6 0.000000363 0.000000063 0.000000425 13 6 0.000000041 0.000000340 0.000000094 14 6 -0.000000204 0.000000699 0.000000237 15 6 -0.000000604 0.000000782 -0.000000030 16 6 -0.000000055 0.000000487 0.000000014 17 6 -0.000000074 0.000000277 0.000000155 18 6 -0.000000187 -0.000000082 0.000000002 19 6 -0.000000344 -0.000001753 -0.000000952 20 6 -0.000000176 -0.000000507 -0.000000219 21 6 -0.000000021 -0.000000635 -0.000000299 22 6 -0.000000038 -0.000001057 -0.000000544 23 6 -0.000000386 -0.000001252 -0.000000777 24 6 -0.000000455 -0.000001162 -0.000000754 25 6 -0.000000357 -0.000000779 -0.000000542 26 6 -0.000000044 0.000000555 0.000000230 27 6 -0.000000224 0.000000366 -0.000000001 28 6 -0.000000222 0.000000483 0.000000133 29 6 -0.000000140 0.000000923 0.000000312 30 6 0.000000088 0.000001106 0.000000474 31 6 0.000000169 0.000000885 0.000000539 32 1 0.000000981 -0.000001140 0.000000099 33 1 0.000000901 0.000000158 0.000000645 34 1 -0.000000163 -0.000000144 -0.000000138 35 1 -0.000000038 0.000000922 0.000000390 36 1 0.000000066 0.000000274 0.000000151 37 1 0.000000136 -0.000000421 -0.000000131 38 1 0.000000043 -0.000001158 -0.000000508 39 1 -0.000000633 -0.000001357 -0.000000946 40 1 -0.000000539 -0.000000617 -0.000000609 41 1 -0.000000329 0.000000058 -0.000000197 42 1 -0.000000155 0.000001043 0.000000362 43 1 0.000000191 0.000001392 0.000000731 44 1 0.000000651 0.000000484 0.000000536 45 1 0.000000530 0.000000043 0.000000387 46 1 -0.000000822 0.000000538 -0.000000250 47 1 -0.000000799 0.000001045 -0.000000008 48 1 -0.000000690 0.000000998 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000610 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 0.000000047 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= -6.87D-11 DEPred=-1.56D-11 R= 4.40D+00 Trust test= 4.40D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.49974836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.693130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391259 9.345368 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125433 10.941170 5.939221 7 7 0 2.681421 12.650973 4.565655 8 7 0 -0.489312 7.380103 6.492298 9 7 0 3.766263 4.199823 11.972366 10 6 0 3.039729 11.827377 5.584464 11 6 0 1.459923 12.231518 4.281597 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344483 4.379648 15 6 0 -1.369698 7.119352 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681878 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110559 6.362954 10.063669 22 6 0 0.820043 5.787108 10.912868 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265917 5.345701 9.012308 25 6 0 1.325498 5.920954 8.171956 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284863 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493225 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884350 6.085024 33 1 0 0.802064 12.631995 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070014 8.960850 37 1 0 -1.020645 6.776367 10.485666 38 1 0 0.630869 5.739855 11.979839 39 1 0 3.190874 4.948669 8.607874 40 1 0 1.513997 5.969799 7.105395 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497024 3.635541 47 1 0 -2.265054 6.519393 3.637532 48 1 0 -1.371434 7.427335 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938580 5.186279 6.195708 3.086686 1.350502 7 N 7.632996 5.326324 5.677808 4.515630 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011319 10.179050 10 C 7.218843 5.844807 6.183271 4.074118 2.083198 11 C 6.596142 4.018789 5.280795 3.826974 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179322 20 C 3.982868 7.642691 9.472004 4.748936 6.060298 21 C 4.699279 8.734439 10.829091 6.071576 7.054029 22 C 6.073834 9.959763 11.624502 6.958517 7.964806 23 C 6.764682 10.225741 11.204229 6.763327 8.012105 24 C 6.297185 9.316379 9.898751 5.606885 7.152294 25 C 4.981851 7.997038 8.962367 4.469013 6.128733 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006539 6.919785 6.823517 4.796580 3.125392 33 H 6.777097 3.412554 5.102273 4.320590 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746236 11.360589 6.574171 7.303807 38 H 6.770123 10.822101 12.673291 7.979546 8.812583 39 H 7.122449 9.755137 9.735644 5.795071 7.480432 40 H 4.926394 7.377041 7.952533 3.622065 5.632763 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444251 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445741 0.000000 9 N 9.194396 11.289738 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975607 0.000000 11 C 2.203547 1.322380 5.676526 11.356728 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422620 2.970499 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743614 6.945642 3.172188 10.364938 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252665 7.378515 1.378669 6.862472 6.560191 19 C 8.261077 10.413471 6.486665 1.163211 9.126806 20 C 5.643303 7.882917 2.462904 5.393125 6.869466 21 C 6.555211 8.806957 3.732658 4.832392 7.736118 22 C 7.280492 9.532286 4.877856 3.510303 8.354864 23 C 7.206987 9.422756 5.089866 2.592216 8.190861 24 C 6.385364 8.562264 4.252121 3.510843 7.372993 25 C 5.552258 7.754810 2.871219 4.833503 6.672296 26 C 4.023634 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502639 5.181924 11.509094 4.787839 28 C 5.483444 5.080329 6.531409 12.822027 5.635269 29 C 6.176055 5.530508 7.208082 13.915279 6.306237 30 C 5.916400 5.428751 6.690540 13.790255 6.208795 31 C 4.909156 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151168 6.370488 9.683289 1.081943 33 H 3.232411 2.149312 6.169842 12.299608 3.147114 34 H 3.262026 5.057128 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908588 8.932517 3.350790 7.717418 8.207713 37 H 6.921961 9.124845 4.073548 5.635898 8.125338 38 H 8.110268 10.341103 5.835951 3.493201 9.152123 39 H 6.645821 8.713469 4.891963 3.494518 7.515349 40 H 5.142795 7.242322 2.525489 5.647383 6.241179 41 H 4.189126 4.576787 4.923737 10.699357 4.595934 42 H 7.123948 6.257384 8.281096 14.916250 7.131931 43 H 6.713329 6.094529 7.452685 14.704771 6.976025 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767046 9.223699 3.752562 46 H 5.647806 6.985265 2.990132 9.638222 6.683543 47 H 6.642760 7.932547 3.470414 10.546405 7.752804 48 H 6.086720 6.954830 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394250 8.972032 8.928027 8.919940 9.263368 20 C 7.400220 5.369015 5.282798 4.933538 5.478285 21 C 8.386824 6.411889 6.528327 6.146300 6.769060 22 C 9.268960 7.492006 7.594915 7.344599 7.885189 23 C 9.275358 7.683396 7.629003 7.543365 7.934264 24 C 8.393077 6.839692 6.597904 6.599037 6.872932 25 C 7.414592 5.641199 5.342692 5.237065 5.562500 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752185 3.588007 2.534612 3.622775 3.664312 28 C 4.416349 4.729798 3.809706 4.770111 4.655284 29 C 4.715291 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424443 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601439 4.874308 5.925392 34 H 4.414076 2.665861 1.923668 2.470438 3.065843 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747482 5.877016 4.951739 5.671664 37 H 8.625680 6.564928 6.820677 6.312890 7.046778 38 H 10.104056 8.352762 8.556467 8.275312 8.863566 39 H 8.645967 7.296860 6.939037 7.074732 7.214812 40 H 6.869198 5.155152 4.627061 4.613645 4.791240 41 H 4.047182 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189652 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178995 46 H 6.091297 4.227324 2.788578 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875443 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956296 7.073810 8.928125 7.173428 33 H 5.731556 7.623393 7.225590 11.307032 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829010 2.741443 2.729871 4.583054 2.163398 38 H 6.866412 5.069157 4.648098 2.675473 3.408062 39 H 6.187462 5.883544 4.634031 2.675957 3.408616 40 H 3.784474 4.035272 2.687833 4.592447 2.152612 41 H 4.888046 7.130819 6.269247 9.752856 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482103 4.395358 9.435847 5.582045 48 H 3.436361 5.706853 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036415 9.077372 9.031163 7.922452 6.712294 27 C 8.698163 9.605361 9.359125 8.136822 7.052815 28 C 10.081412 10.988582 10.717539 9.473052 8.413675 29 C 10.846759 11.853608 11.708625 10.518444 9.377633 30 C 10.332329 11.439332 11.457362 10.361734 9.131689 31 C 8.978975 10.109981 10.189821 9.146873 7.884992 32 H 7.949170 8.401125 8.133663 7.370234 6.859700 33 H 9.105742 10.072906 10.137744 9.239362 8.180779 34 H 5.103188 5.998812 5.846319 4.729873 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275707 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662879 7.388810 6.406128 42 H 11.923826 12.919570 12.745512 11.534624 10.415808 43 H 11.065125 12.224327 12.325103 11.275027 10.012265 44 H 7.095284 8.254020 8.567338 7.791147 6.554778 45 H 5.426153 6.526794 6.825729 6.107327 4.917486 46 H 6.440711 7.428297 7.307532 6.150617 4.920045 47 H 6.779496 7.936283 8.091792 7.127094 5.814739 48 H 7.831961 8.934997 8.935011 7.822211 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197881 7.207479 33 H 3.174477 3.708098 4.121979 4.109854 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340719 9.143887 10.514510 11.166434 10.527513 38 H 10.055694 10.629350 12.014938 12.850699 12.390314 39 H 8.144608 8.173949 9.455462 10.593031 10.578322 40 H 5.893407 6.117271 7.455129 8.467767 8.313749 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731945 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232138 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040862 4.990960 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544519 5.215982 5.207847 37 H 9.150433 8.404530 9.278460 5.631532 6.818158 38 H 11.044727 9.156200 10.910984 7.022295 8.942662 39 H 9.441123 7.424193 9.518203 5.019140 8.084074 40 H 7.126792 6.495343 7.597729 2.752125 5.630496 41 H 3.369654 5.280614 4.270424 3.172605 4.523830 42 H 3.390749 7.979080 4.876936 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673822 3.644904 2.556494 45 H 4.109435 4.603039 3.785242 2.558525 3.022953 46 H 4.246894 7.426854 6.270557 2.645872 3.063030 47 H 4.426082 8.601692 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749508 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312212 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764167 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804083 10.085924 7.324330 5.425824 42 H 11.096135 12.249483 13.922044 11.567597 9.485599 43 H 9.734722 11.177354 13.144221 11.543625 9.235726 44 H 6.030629 7.107238 9.061299 8.306274 6.113493 45 H 4.832592 5.528737 7.345073 6.678544 4.606684 46 H 5.807078 6.876325 8.453217 6.377312 4.041502 47 H 5.372212 6.965022 8.864995 7.545769 5.158426 48 H 6.702999 8.111939 9.924034 8.087215 5.702659 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494516 6.390569 6.054327 4.766694 4.410516 47 H 4.896105 6.869987 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1668791134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000021 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3511 3364. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000013 0.000000714 0.000000396 2 9 0.000000323 0.000001110 0.000000661 3 9 -0.000000443 0.000000328 -0.000000113 4 8 -0.000000125 -0.000000040 -0.000000119 5 7 0.000000793 -0.000000330 0.000000396 6 7 0.000000582 -0.000000458 0.000000205 7 7 0.000001217 -0.000000557 0.000000409 8 7 -0.000000071 0.000000023 -0.000000082 9 7 -0.000000401 -0.000002070 -0.000001140 10 6 0.000000970 -0.000000774 0.000000151 11 6 0.000000721 -0.000000110 0.000000544 12 6 0.000000604 0.000000281 0.000000324 13 6 -0.000000007 0.000000272 0.000000228 14 6 -0.000000167 0.000000622 0.000000148 15 6 -0.000000693 0.000000860 -0.000000010 16 6 -0.000000241 0.000000428 0.000000196 17 6 -0.000000057 0.000000296 0.000000052 18 6 -0.000000132 -0.000000018 -0.000000137 19 6 -0.000000407 -0.000001672 -0.000001010 20 6 -0.000000175 -0.000000468 -0.000000401 21 6 -0.000000068 -0.000000650 -0.000000292 22 6 -0.000000129 -0.000001052 -0.000000497 23 6 -0.000000219 -0.000001355 -0.000000725 24 6 -0.000000445 -0.000001132 -0.000000752 25 6 -0.000000426 -0.000000693 -0.000000590 26 6 -0.000000008 0.000000517 0.000000218 27 6 -0.000000194 0.000000314 0.000000028 28 6 -0.000000302 0.000000583 0.000000014 29 6 -0.000000092 0.000000885 0.000000355 30 6 0.000000081 0.000001083 0.000000578 31 6 0.000000072 0.000000941 0.000000392 32 1 0.000001036 -0.000001157 0.000000111 33 1 0.000000909 0.000000225 0.000000602 34 1 -0.000000177 -0.000000132 -0.000000181 35 1 -0.000000024 0.000000952 0.000000396 36 1 -0.000000004 0.000000292 0.000000116 37 1 0.000000136 -0.000000481 -0.000000118 38 1 0.000000012 -0.000001176 -0.000000498 39 1 -0.000000616 -0.000001324 -0.000000961 40 1 -0.000000503 -0.000000611 -0.000000552 41 1 -0.000000337 0.000000038 -0.000000153 42 1 -0.000000157 0.000001041 0.000000373 43 1 0.000000207 0.000001387 0.000000730 44 1 0.000000640 0.000000455 0.000000633 45 1 0.000000543 0.000000057 0.000000305 46 1 -0.000000771 0.000000534 -0.000000225 47 1 -0.000000781 0.000001036 -0.000000019 48 1 -0.000000686 0.000000987 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000609 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 0.000000031 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= 2.05D-11 DEPred=-1.69D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.74059423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.661782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979442 6.699204 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391252 9.345360 -0.041546 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110922 11.214480 5.090747 6 7 0 2.125433 10.941163 5.939229 7 7 0 2.681440 12.650952 4.565653 8 7 0 -0.489315 7.380107 6.492299 9 7 0 3.766272 4.199842 11.972368 10 6 0 3.039738 11.827361 5.584468 11 6 0 1.459940 12.231505 4.281592 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352521 8.344487 4.379650 15 6 0 -1.369707 7.119357 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183646 7.277655 8.054276 18 6 0 -0.864022 7.030414 7.772157 19 6 0 2.981168 4.681892 11.262228 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110572 6.362930 10.063665 22 6 0 0.820032 5.787088 10.912864 23 6 0 2.016341 5.273747 10.389949 24 6 0 2.265932 5.345736 9.012312 25 6 0 1.325511 5.920985 8.171959 26 6 0 0.071779 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302953 9.709536 0.659562 29 6 0 0.339074 10.493223 0.044143 30 6 0 -0.779465 10.860590 0.785691 31 6 0 -0.891987 10.436123 2.099960 32 1 0 3.997230 11.884330 6.085032 33 1 0 0.802087 12.631981 3.522957 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210885 8.979396 4.143958 36 1 0 -2.733842 7.070006 8.960847 37 1 0 -1.020669 6.776318 10.485660 38 1 0 0.630849 5.739815 11.979832 39 1 0 3.190900 4.948728 8.607880 40 1 0 1.514020 5.969849 7.105401 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462183 10.806225 -0.986531 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941686 11.087885 4.836112 45 1 0 -0.251797 10.115167 6.146514 46 1 0 -0.489981 6.497028 3.635539 47 1 0 -2.265064 6.519400 3.637533 48 1 0 -1.371445 7.427341 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446987 3.884319 5.610106 2.852394 0.000000 6 N 5.938582 5.186283 6.195717 3.086688 1.350502 7 N 7.633005 5.326330 5.677801 4.515620 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699508 13.141581 9.011315 10.179034 10 C 7.218848 5.844813 6.183276 4.074113 2.083198 11 C 6.596153 4.018795 5.280786 3.826965 1.345691 12 C 4.088702 3.015403 5.833691 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927502 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582981 12.242190 7.976690 9.179308 20 C 3.982868 7.642692 9.472002 4.748935 6.060292 21 C 4.699278 8.734448 10.829096 6.071584 7.054042 22 C 6.073834 9.959770 11.624506 6.958523 7.964814 23 C 6.764682 10.225740 11.204225 6.763324 8.012093 24 C 6.297186 9.316371 9.898739 5.606874 7.152264 25 C 4.981853 7.997030 8.962356 4.469000 6.128704 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949713 5.155984 30 C 6.931761 2.343705 3.610220 4.799927 4.715115 31 C 5.611390 1.354436 4.068841 3.688089 3.682702 32 H 8.006541 6.919790 6.823525 4.796576 3.125392 33 H 6.777111 3.412560 5.102255 4.320578 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040933 6.851025 37 H 4.423466 8.746253 11.360601 6.574186 7.303838 38 H 6.770122 10.822112 12.673299 7.979555 8.812601 39 H 7.122450 9.755123 9.735625 5.795052 7.480387 40 H 4.926397 7.377026 7.952513 3.622039 5.632715 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150816 2.316420 6.159254 3.361929 2.072212 45 H 3.497265 3.846016 6.772769 2.721230 2.044538 46 H 4.208526 4.651717 5.471330 2.630654 5.189883 47 H 3.463543 4.388917 6.572896 3.945770 5.962625 48 H 4.611341 3.467547 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452405 6.445732 0.000000 9 N 9.194375 11.289710 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975578 0.000000 11 C 2.203547 1.322380 5.676520 11.356707 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298019 4.422617 2.970498 10.011732 4.295823 14 C 4.612068 5.903649 2.477588 10.051342 5.733579 15 C 5.743616 6.945638 3.172191 10.364944 6.792592 16 C 4.717727 6.437404 1.305059 8.894107 5.991221 17 C 6.038451 8.044370 2.306736 7.760535 7.354150 18 C 5.252659 7.378511 1.378669 6.862473 6.560185 19 C 8.261058 10.413446 6.486665 1.163211 9.126779 20 C 5.643293 7.882907 2.462904 5.393126 6.869454 21 C 6.555221 8.806969 3.732660 4.832392 7.736127 22 C 7.280496 9.532291 4.877858 3.510303 8.354867 23 C 7.206970 9.422735 5.089866 2.592215 8.190839 24 C 6.385326 8.562219 4.252119 3.510844 7.372947 25 C 5.552221 7.754769 2.871217 4.833503 6.672253 26 C 4.023640 4.382610 4.427036 11.345402 4.659531 27 C 4.397729 4.502633 5.181923 11.509089 4.787842 28 C 5.483453 5.080325 6.531408 12.822022 5.635274 29 C 6.176063 5.530508 7.208081 13.915275 6.306244 30 C 5.916407 5.428754 6.690540 13.790251 6.208802 31 C 4.909163 4.873858 5.366006 12.571994 5.434686 32 H 2.101058 2.151168 6.370477 9.683254 1.081943 33 H 3.232411 2.149312 6.169838 12.299590 3.147114 34 H 3.262023 5.057117 1.907288 8.163255 4.409799 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908588 8.932523 3.350790 7.717421 8.207715 37 H 6.921989 9.124879 4.073553 5.635897 8.125369 38 H 8.110284 10.341122 5.835953 3.493201 9.152139 39 H 6.645766 8.713404 4.891960 3.494518 7.515282 40 H 5.142738 7.242260 2.525485 5.647382 6.241114 41 H 4.189134 4.576777 4.923734 10.699352 4.595935 42 H 7.123957 6.257385 8.281095 14.916245 7.131938 43 H 6.713336 6.094535 7.452685 14.704768 6.976033 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525166 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985256 2.990135 9.638230 6.683539 47 H 6.642760 7.932543 3.470416 10.546413 7.752801 48 H 6.086723 6.954826 4.179229 11.326939 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214534 4.789570 4.817726 3.915581 4.672538 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394232 8.972026 8.928024 8.919940 9.263373 20 C 7.400214 5.369014 5.282798 4.933538 5.478287 21 C 8.386838 6.411903 6.528335 6.146303 6.769059 22 C 9.268968 7.492016 7.594921 7.344601 7.885189 23 C 9.275343 7.683391 7.629001 7.543365 7.934269 24 C 8.393041 6.839675 6.597894 6.599035 6.872941 25 C 7.414559 5.641181 5.342680 5.237063 5.562509 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752177 3.588007 2.534612 3.622775 3.664310 28 C 4.416342 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601433 4.874306 5.925387 34 H 4.414066 2.665861 1.923667 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131685 5.747490 5.877019 4.951739 5.671660 37 H 8.625714 6.564955 6.820693 6.312895 7.046774 38 H 10.104075 8.352778 8.556477 8.275315 8.863564 39 H 8.645914 7.296831 6.939020 7.074729 7.214823 40 H 6.869145 5.155120 4.627040 4.613641 4.791253 41 H 4.047172 3.828713 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056733 43 H 5.013520 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091289 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452350 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452422 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865293 6.247911 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224444 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770022 32 H 6.777426 7.956294 7.073801 8.928093 7.173412 33 H 5.731558 7.623403 7.225592 11.307016 8.092833 34 H 2.423436 4.173219 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741438 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675958 3.408616 40 H 3.784472 4.035277 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379929 5.139738 5.008939 9.885367 6.130798 45 H 2.556608 3.927222 3.540231 8.132838 4.485808 46 H 2.766990 4.796157 4.187603 8.573796 5.083958 47 H 2.690425 4.482097 4.395358 9.435854 5.582047 48 H 3.436361 5.706850 5.403199 10.241528 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036422 9.077378 9.031161 7.922441 6.712284 27 C 8.698169 9.605365 9.359122 8.136811 7.052803 28 C 10.081418 10.988586 10.717536 9.473041 8.413664 29 C 10.846766 11.853613 11.708623 10.518434 9.377623 30 C 10.332336 11.439338 11.457360 10.361725 9.131680 31 C 8.978982 10.109987 10.189819 9.146863 7.884983 32 H 7.949177 8.401126 8.133636 7.370181 6.859652 33 H 9.105758 10.072915 10.137731 9.239331 8.180750 34 H 5.103195 5.998817 5.846317 4.729863 3.535680 35 H 6.804421 8.074366 8.403194 7.546274 6.171285 36 H 2.932185 4.252796 5.275710 5.288998 4.291962 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247646 9.040213 8.662875 7.388797 6.406116 42 H 11.923832 12.919575 12.745510 11.534614 10.415798 43 H 11.065133 12.224332 12.325102 11.275018 10.012256 44 H 7.095299 8.254031 8.567335 7.791132 6.554763 45 H 5.426168 6.526805 6.825726 6.107310 4.917468 46 H 6.440710 7.428299 7.307539 6.150628 4.920056 47 H 6.779491 7.936280 8.091798 7.127107 5.814752 48 H 7.831961 8.934998 8.935016 7.822219 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616328 6.436193 7.197890 7.207487 33 H 3.174468 3.708083 4.121963 4.109843 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106801 36 H 7.302185 8.312450 9.600738 10.033386 9.220699 37 H 8.340734 9.143901 10.514523 11.166448 10.527528 38 H 10.055704 10.629359 12.014946 12.850708 12.390324 39 H 8.144591 8.173930 9.455443 10.593014 10.578306 40 H 5.893388 6.117250 7.455109 8.467749 8.313733 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324183 3.653417 4.731941 5.436454 5.219780 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040854 4.990950 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860976 8.761013 8.544531 5.215983 5.207847 37 H 9.150448 8.404560 9.278495 5.631546 6.818163 38 H 11.044738 9.156214 10.911005 7.022303 8.942665 39 H 9.441108 7.424117 9.518154 5.019124 8.084069 40 H 7.126775 6.495273 7.597682 2.752099 5.630492 41 H 3.369654 5.280617 4.270407 3.172604 4.523829 42 H 3.390749 7.979090 4.876925 6.933497 6.066673 43 H 2.136507 7.995585 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022950 46 H 4.246891 7.426850 6.270548 2.645875 3.063030 47 H 4.426081 8.601689 6.839897 3.874087 2.512167 48 H 3.062227 7.887436 5.749501 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312200 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764175 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804095 10.085932 7.324310 5.425801 42 H 11.096136 12.249497 13.922053 11.567580 9.485582 43 H 9.734725 11.177369 13.144231 11.543610 9.235711 44 H 6.030640 7.107267 9.061317 8.306248 6.113466 45 H 4.832600 5.528767 7.345092 6.678517 4.606651 46 H 5.807075 6.876322 8.453217 6.377327 4.041520 47 H 5.372205 6.965010 8.864988 7.545787 5.158448 48 H 6.702995 8.111937 9.924033 8.087225 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054324 4.766695 4.410517 47 H 4.896103 6.869987 5.981360 4.904995 4.824704 48 H 3.557334 5.128208 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671831548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000010 0.000000735 0.000000270 2 9 0.000000324 0.000001093 0.000000679 3 9 -0.000000451 0.000000345 -0.000000124 4 8 -0.000000175 -0.000000054 -0.000000089 5 7 0.000000696 0.000000007 0.000000304 6 7 0.000000850 -0.000000703 0.000000211 7 7 0.000000897 -0.000000491 0.000000365 8 7 -0.000000243 0.000000062 -0.000000054 9 7 -0.000000392 -0.000002074 -0.000001129 10 6 0.000000932 -0.000000801 0.000000258 11 6 0.000001000 -0.000000110 0.000000411 12 6 0.000000437 0.000000117 0.000000397 13 6 0.000000070 0.000000339 0.000000121 14 6 -0.000000184 0.000000657 0.000000195 15 6 -0.000000627 0.000000797 -0.000000038 16 6 -0.000000138 0.000000506 0.000000056 17 6 0.000000022 0.000000273 0.000000110 18 6 -0.000000132 -0.000000089 -0.000000034 19 6 -0.000000401 -0.000001702 -0.000001007 20 6 -0.000000208 -0.000000472 -0.000000306 21 6 -0.000000006 -0.000000643 -0.000000314 22 6 -0.000000057 -0.000001049 -0.000000535 23 6 -0.000000344 -0.000001278 -0.000000757 24 6 -0.000000470 -0.000001148 -0.000000761 25 6 -0.000000383 -0.000000763 -0.000000527 26 6 -0.000000021 0.000000540 0.000000202 27 6 -0.000000234 0.000000359 0.000000020 28 6 -0.000000245 0.000000501 0.000000120 29 6 -0.000000122 0.000000912 0.000000307 30 6 0.000000071 0.000001107 0.000000511 31 6 0.000000143 0.000000894 0.000000524 32 1 0.000001033 -0.000001131 0.000000118 33 1 0.000000948 0.000000164 0.000000676 34 1 -0.000000172 -0.000000132 -0.000000158 35 1 -0.000000035 0.000000937 0.000000390 36 1 0.000000032 0.000000272 0.000000157 37 1 0.000000124 -0.000000440 -0.000000126 38 1 0.000000030 -0.000001167 -0.000000515 39 1 -0.000000631 -0.000001342 -0.000000951 40 1 -0.000000525 -0.000000615 -0.000000587 41 1 -0.000000344 0.000000061 -0.000000192 42 1 -0.000000156 0.000001045 0.000000358 43 1 0.000000192 0.000001394 0.000000726 44 1 0.000000654 0.000000467 0.000000568 45 1 0.000000526 0.000000049 0.000000366 46 1 -0.000000812 0.000000541 -0.000000243 47 1 -0.000000796 0.000001039 -0.000000011 48 1 -0.000000689 0.000000992 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000608 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 0.000000027 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= 5.91D-12 DEPred=-5.66D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.39163952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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-0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-4.949235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391259 9.345367 -0.041544 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125433 10.941170 5.939221 7 7 0 2.681422 12.650972 4.565654 8 7 0 -0.489312 7.380103 6.492298 9 7 0 3.766263 4.199824 11.972366 10 6 0 3.039729 11.827377 5.584464 11 6 0 1.459924 12.231518 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352516 8.344483 4.379649 15 6 0 -1.369698 7.119352 3.455901 16 6 0 -1.475288 7.895658 5.810217 17 6 0 -2.183642 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981161 4.681878 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362953 10.063669 22 6 0 0.820042 5.787107 10.912868 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345702 9.012308 25 6 0 1.325498 5.920956 8.171956 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188314 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997223 11.884350 6.085024 33 1 0 0.802065 12.631994 3.522966 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070015 8.960850 37 1 0 -1.020646 6.776365 10.485666 38 1 0 0.630868 5.739853 11.979838 39 1 0 3.190875 4.948672 8.607874 40 1 0 1.513999 5.969801 7.105395 41 1 0 1.960972 8.672119 2.421674 42 1 0 0.462186 10.806227 -0.986530 43 1 0 -1.566010 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489971 6.497025 3.635542 47 1 0 -2.265054 6.519393 3.637532 48 1 0 -1.371434 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186279 6.195708 3.086687 1.350502 7 N 7.632996 5.326324 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179050 10 C 7.218843 5.844807 6.183271 4.074117 2.083198 11 C 6.596142 4.018789 5.280794 3.826974 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879163 2.439828 3.848516 15 C 3.715547 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346354 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179322 20 C 3.982868 7.642691 9.472004 4.748936 6.060298 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763327 8.012105 24 C 6.297185 9.316379 9.898750 5.606885 7.152293 25 C 4.981851 7.997038 8.962367 4.469013 6.128733 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823517 4.796580 3.125392 33 H 6.777097 3.412554 5.102272 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851019 37 H 4.423467 8.746237 11.360590 6.574172 7.303809 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735643 5.795070 7.480431 40 H 4.926394 7.377040 7.952532 3.622064 5.632762 41 H 6.561017 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444251 44 H 4.150803 2.316419 6.159256 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721228 2.044539 46 H 4.208531 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611346 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194396 11.289737 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975606 0.000000 11 C 2.203547 1.322380 5.676526 11.356728 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970500 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252665 7.378515 1.378669 6.862472 6.560191 19 C 8.261077 10.413471 6.486665 1.163211 9.126805 20 C 5.643303 7.882917 2.462904 5.393125 6.869466 21 C 6.555212 8.806958 3.732658 4.832392 7.736119 22 C 7.280492 9.532287 4.877856 3.510303 8.354865 23 C 7.206987 9.422755 5.089865 2.592215 8.190861 24 C 6.385363 8.562262 4.252120 3.510843 7.372992 25 C 5.552256 7.754809 2.871219 4.833503 6.672295 26 C 4.023635 4.382612 4.427037 11.345406 4.659528 27 C 4.397721 4.502638 5.181925 11.509094 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176055 5.530507 7.208082 13.915279 6.306237 30 C 5.916400 5.428750 6.690540 13.790254 6.208795 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151169 6.370487 9.683289 1.081943 33 H 3.232411 2.149312 6.169842 12.299607 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932516 3.350790 7.717418 8.207713 37 H 6.921963 9.124848 4.073549 5.635898 8.125340 38 H 8.110270 10.341105 5.835951 3.493201 9.152124 39 H 6.645819 8.713467 4.891963 3.494518 7.515347 40 H 5.142793 7.242320 2.525489 5.647383 6.241176 41 H 4.189127 4.576786 4.923737 10.699357 4.595934 42 H 7.123948 6.257384 8.281096 14.916249 7.131931 43 H 6.713329 6.094529 7.452685 14.704771 6.976025 44 H 3.262762 3.955167 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985264 2.990131 9.638221 6.683543 47 H 6.642760 7.932546 3.470413 10.546405 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789563 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394250 8.972032 8.928027 8.919940 9.263368 20 C 7.400220 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275358 7.683396 7.629003 7.543365 7.934264 24 C 8.393076 6.839692 6.597904 6.599037 6.872932 25 C 7.414591 5.641199 5.342691 5.237064 5.562500 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414076 2.665861 1.923668 2.470437 3.065842 35 H 4.906128 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747482 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820678 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645965 7.296859 6.939037 7.074732 7.214811 40 H 6.869196 5.155151 4.627060 4.613645 4.791240 41 H 4.047182 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956295 7.073810 8.928124 7.173427 33 H 5.731556 7.623393 7.225591 11.307032 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752856 6.897615 42 H 7.643362 10.059194 9.629652 13.924257 10.616626 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573788 5.083954 47 H 2.690426 4.482103 4.395358 9.435847 5.582044 48 H 3.436361 5.706852 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712294 27 C 8.698163 9.605361 9.359125 8.136822 7.052815 28 C 10.081413 10.988582 10.717539 9.473052 8.413675 29 C 10.846760 11.853608 11.708625 10.518444 9.377633 30 C 10.332329 11.439333 11.457362 10.361734 9.131689 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949171 8.401126 8.133663 7.370232 6.859699 33 H 9.105743 10.072907 10.137744 9.239361 8.180778 34 H 5.103189 5.998813 5.846319 4.729873 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406128 42 H 11.923826 12.919570 12.745512 11.534624 10.415808 43 H 11.065126 12.224327 12.325104 11.275026 10.012264 44 H 7.095285 8.254021 8.567338 7.791147 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917486 46 H 6.440710 7.428297 7.307532 6.150616 4.920045 47 H 6.779495 7.936282 8.091792 7.127094 5.814739 48 H 7.831961 8.934997 8.935011 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197881 7.207479 33 H 3.174476 3.708097 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600738 10.033385 9.220696 37 H 8.340720 9.143888 10.514511 11.166435 10.527514 38 H 10.055695 10.629350 12.014938 12.850700 12.390314 39 H 8.144607 8.173948 9.455461 10.593030 10.578321 40 H 5.893407 6.117270 7.455128 8.467766 8.313749 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040861 4.990960 0.000000 35 H 2.835396 7.123701 4.775457 3.474625 0.000000 36 H 7.860973 8.761014 8.544519 5.215982 5.207847 37 H 9.150434 8.404532 9.278462 5.631533 6.818158 38 H 11.044728 9.156201 10.910986 7.022295 8.942662 39 H 9.441123 7.424190 9.518201 5.019140 8.084073 40 H 7.126791 6.495340 7.597727 2.752124 5.630496 41 H 3.369654 5.280614 4.270424 3.172605 4.523829 42 H 3.390749 7.979080 4.876935 6.933497 6.066671 43 H 2.136507 7.995576 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673822 3.644904 2.556493 45 H 4.109436 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270557 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749508 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085925 7.324329 5.425823 42 H 11.096135 12.249484 13.922044 11.567597 9.485598 43 H 9.734722 11.177355 13.144222 11.543625 9.235725 44 H 6.030629 7.107239 9.061300 8.306272 6.113492 45 H 4.832592 5.528739 7.345075 6.678543 4.606683 46 H 5.807078 6.876325 8.453217 6.377312 4.041502 47 H 5.372211 6.965021 8.864994 7.545769 5.158426 48 H 6.702999 8.111938 9.924033 8.087215 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669129455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 4.81D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1352 736. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000015 0.000000712 0.000000358 2 9 0.000000318 0.000001113 0.000000661 3 9 -0.000000449 0.000000332 -0.000000114 4 8 -0.000000136 -0.000000037 -0.000000129 5 7 0.000000741 -0.000000253 0.000000371 6 7 0.000000652 -0.000000486 0.000000181 7 7 0.000001149 -0.000000507 0.000000361 8 7 -0.000000130 0.000000046 -0.000000102 9 7 -0.000000380 -0.000002081 -0.000001120 10 6 0.000000956 -0.000000819 0.000000219 11 6 0.000000818 -0.000000142 0.000000547 12 6 0.000000560 0.000000229 0.000000345 13 6 0.000000014 0.000000321 0.000000204 14 6 -0.000000182 0.000000636 0.000000161 15 6 -0.000000665 0.000000837 -0.000000010 16 6 -0.000000204 0.000000430 0.000000162 17 6 -0.000000056 0.000000285 0.000000087 18 6 -0.000000140 -0.000000018 -0.000000140 19 6 -0.000000543 -0.000001598 -0.000001132 20 6 -0.000000188 -0.000000470 -0.000000379 21 6 -0.000000040 -0.000000667 -0.000000244 22 6 -0.000000015 -0.000001099 -0.000000543 23 6 -0.000000208 -0.000001357 -0.000000692 24 6 -0.000000465 -0.000001141 -0.000000646 25 6 -0.000000368 -0.000000731 -0.000000567 26 6 -0.000000006 0.000000513 0.000000231 27 6 -0.000000206 0.000000324 0.000000029 28 6 -0.000000284 0.000000559 0.000000036 29 6 -0.000000103 0.000000892 0.000000346 30 6 0.000000080 0.000001088 0.000000557 31 6 0.000000088 0.000000932 0.000000422 32 1 0.000001035 -0.000001142 0.000000102 33 1 0.000000916 0.000000211 0.000000609 34 1 -0.000000162 -0.000000144 -0.000000163 35 1 -0.000000032 0.000000944 0.000000398 36 1 0.000000004 0.000000286 0.000000128 37 1 0.000000117 -0.000000474 -0.000000124 38 1 0.000000001 -0.000001177 -0.000000523 39 1 -0.000000632 -0.000001304 -0.000000963 40 1 -0.000000508 -0.000000595 -0.000000573 41 1 -0.000000333 0.000000039 -0.000000162 42 1 -0.000000156 0.000001041 0.000000372 43 1 0.000000206 0.000001389 0.000000730 44 1 0.000000644 0.000000463 0.000000616 45 1 0.000000539 0.000000053 0.000000317 46 1 -0.000000788 0.000000538 -0.000000231 47 1 -0.000000788 0.000001037 -0.000000015 48 1 -0.000000688 0.000000992 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000608 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 0.000000033 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= 1.14D-11 DEPred=-4.95D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.17273065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 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=-8.135991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979441 6.699204 2 9 0 -1.993399 10.817139 2.790044 3 9 0 2.391250 9.345357 -0.041547 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110923 11.214480 5.090747 6 7 0 2.125434 10.941163 5.939229 7 7 0 2.681444 12.650949 4.565650 8 7 0 -0.489315 7.380108 6.492300 9 7 0 3.766272 4.199843 11.972368 10 6 0 3.039740 11.827360 5.584467 11 6 0 1.459943 12.231503 4.281590 12 6 0 -0.109706 10.439035 5.114134 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352521 8.344488 4.379651 15 6 0 -1.369709 7.119359 3.455902 16 6 0 -1.475291 7.895660 5.810218 17 6 0 -2.183647 7.277654 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981168 4.681894 11.262228 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110576 6.362922 10.063665 22 6 0 0.820028 5.787080 10.912864 23 6 0 2.016341 5.273748 10.389949 24 6 0 2.265936 5.345745 9.012313 25 6 0 1.325514 5.920993 8.171961 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188308 9.284858 1.974575 28 6 0 1.302952 9.709534 0.659561 29 6 0 0.339073 10.493222 0.044143 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891987 10.436124 2.099960 32 1 0 3.997232 11.884328 6.085031 33 1 0 0.802091 12.631979 3.522954 34 1 0 0.898577 7.980671 5.330049 35 1 0 -2.210885 8.979398 4.143960 36 1 0 -2.733843 7.070004 8.960847 37 1 0 -1.020677 6.776303 10.485659 38 1 0 0.630841 5.739801 11.979831 39 1 0 3.190907 4.948743 8.607883 40 1 0 1.514027 5.969863 7.105403 41 1 0 1.960964 8.672112 2.421671 42 1 0 0.462182 10.806224 -0.986532 43 1 0 -1.566010 11.471828 0.357068 44 1 0 -0.941684 11.087886 4.836112 45 1 0 -0.251796 10.115167 6.146514 46 1 0 -0.489983 6.497029 3.635539 47 1 0 -2.265066 6.519401 3.637535 48 1 0 -1.371447 7.427342 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927372 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446989 3.884319 5.610107 2.852394 0.000000 6 N 5.938584 5.186283 6.195719 3.086689 1.350502 7 N 7.633007 5.326330 5.677800 4.515619 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384920 9 N 9.349231 12.699507 13.141581 9.011315 10.179033 10 C 7.218850 5.844813 6.183277 4.074113 2.083198 11 C 6.596155 4.018794 5.280785 3.826964 1.345691 12 C 4.088704 3.015403 5.833692 2.422628 1.446305 13 C 4.036805 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715540 3.808666 5.597502 2.963547 5.059276 16 C 1.737233 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346360 9.526145 4.977155 5.927504 18 C 2.543228 6.358949 8.775520 4.072238 5.347597 19 C 8.188873 11.582981 12.242190 7.976689 9.179307 20 C 3.982869 7.642692 9.472002 4.748936 6.060293 21 C 4.699278 8.734451 10.829098 6.071587 7.054048 22 C 6.073834 9.959772 11.624508 6.958525 7.964819 23 C 6.764682 10.225740 11.204226 6.763324 8.012093 24 C 6.297187 9.316369 9.898737 5.606871 7.152258 25 C 4.981853 7.997028 8.962353 4.468997 6.128698 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949714 5.155984 30 C 6.931761 2.343705 3.610220 4.799928 4.715115 31 C 5.611391 1.354436 4.068842 3.688089 3.682702 32 H 8.006543 6.919790 6.823526 4.796576 3.125392 33 H 6.777113 3.412559 5.102252 4.320577 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249597 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257277 10.605984 6.040934 6.851028 37 H 4.423465 8.746258 11.360605 6.574191 7.303849 38 H 6.770122 10.822115 12.673303 7.979559 8.812609 39 H 7.122451 9.755119 9.735620 5.795047 7.480377 40 H 4.926398 7.377022 7.952508 3.622032 5.632703 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374142 2.555514 4.510065 5.769501 5.444255 44 H 4.150818 2.316420 6.159255 3.361929 2.072212 45 H 3.497267 3.846015 6.772769 2.721229 2.044538 46 H 4.208525 4.651717 5.471329 2.630654 5.189883 47 H 3.463541 4.388917 6.572895 3.945770 5.962625 48 H 4.611340 3.467547 4.882061 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445731 0.000000 9 N 9.194374 11.289708 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975577 0.000000 11 C 2.203547 1.322380 5.676520 11.356706 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298019 4.422616 2.970498 10.011732 4.295823 14 C 4.612069 5.903649 2.477588 10.051342 5.733579 15 C 5.743616 6.945637 3.172191 10.364944 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038453 8.044372 2.306736 7.760535 7.354152 18 C 5.252661 7.378512 1.378669 6.862472 6.560186 19 C 8.261057 10.413445 6.486665 1.163211 9.126778 20 C 5.643294 7.882908 2.462904 5.393126 6.869454 21 C 6.555228 8.806976 3.732661 4.832392 7.736135 22 C 7.280502 9.532297 4.877858 3.510302 8.354874 23 C 7.206970 9.422734 5.089866 2.592215 8.190838 24 C 6.385319 8.562212 4.252119 3.510843 7.372939 25 C 5.552214 7.754762 2.871216 4.833503 6.672246 26 C 4.023641 4.382609 4.427036 11.345402 4.659532 27 C 4.397730 4.502632 5.181923 11.509089 4.787843 28 C 5.483455 5.080324 6.531408 12.822022 5.635274 29 C 6.176064 5.530507 7.208081 13.915274 6.306244 30 C 5.916408 5.428753 6.690540 13.790250 6.208802 31 C 4.909163 4.873857 5.366007 12.571993 5.434686 32 H 2.101058 2.151169 6.370477 9.683253 1.081943 33 H 3.232411 2.149312 6.169837 12.299589 3.147114 34 H 3.262023 5.057116 1.907288 8.163255 4.409798 35 H 5.086765 6.131312 3.322083 10.947809 6.144511 36 H 6.908591 8.932526 3.350790 7.717421 8.207718 37 H 6.922002 9.124893 4.073554 5.635897 8.125382 38 H 8.110293 10.341133 5.835954 3.493201 9.152150 39 H 6.645754 8.713391 4.891959 3.494518 7.515269 40 H 5.142724 7.242246 2.525483 5.647382 6.241099 41 H 4.189135 4.576776 4.923734 10.699352 4.595936 42 H 7.123958 6.257384 8.281095 14.916245 7.131939 43 H 6.713336 6.094534 7.452685 14.704767 6.976033 44 H 3.262761 3.955170 4.085978 10.978895 4.118082 45 H 2.525165 4.187268 2.767044 9.223693 3.752560 46 H 5.647807 6.985255 2.990136 9.638230 6.683539 47 H 6.642760 7.932542 3.470417 10.546413 7.752801 48 H 6.086724 6.954825 4.179229 11.326939 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392898 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901077 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214536 4.789572 4.817727 3.915581 4.672537 18 C 6.681033 4.387799 4.270130 3.670766 4.346688 19 C 10.394231 8.972026 8.928023 8.919940 9.263374 20 C 7.400214 5.369015 5.282798 4.933538 5.478287 21 C 8.386845 6.411908 6.528338 6.146304 6.769058 22 C 9.268973 7.492020 7.594923 7.344602 7.885188 23 C 9.275343 7.683391 7.629001 7.543366 7.934269 24 C 8.393035 6.839670 6.597891 6.599035 6.872942 25 C 7.414553 5.641176 5.342678 5.237062 5.562510 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752176 3.588007 2.534612 3.622774 3.664309 28 C 4.416341 4.729798 3.809706 4.770111 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372146 4.400193 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601432 4.874306 5.925385 34 H 4.414065 2.665860 1.923667 2.470438 3.065845 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131688 5.747492 5.877019 4.951739 5.671659 37 H 8.625726 6.564964 6.820698 6.312896 7.046772 38 H 10.104084 8.352785 8.556480 8.275316 8.863563 39 H 8.645903 7.296824 6.939016 7.074728 7.214825 40 H 6.869133 5.155111 4.627034 4.613640 4.791256 41 H 4.047170 3.828714 2.726224 3.862668 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056733 43 H 5.013519 5.081058 4.701135 5.099706 5.346521 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091288 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717699 1.403232 22 C 5.979264 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452421 2.425325 25 C 4.161929 3.764119 2.486912 3.718374 1.402648 26 C 3.865293 6.247912 5.756147 10.290466 6.763031 27 C 4.872041 7.236139 6.550309 10.519606 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097447 31 C 4.534337 6.862813 6.616152 11.491721 7.770022 32 H 6.777426 7.956296 7.073802 8.928092 7.173413 33 H 5.731558 7.623405 7.225593 11.307015 8.092834 34 H 2.423436 4.173219 3.158108 7.099990 3.772100 35 H 2.119435 4.264651 4.333174 9.802841 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829015 2.741437 2.729872 4.583053 2.163398 38 H 6.866414 5.069154 4.648098 2.675473 3.408062 39 H 6.187460 5.883548 4.634032 2.675957 3.408616 40 H 3.784472 4.035278 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627272 9.876285 44 H 3.379930 5.139739 5.008939 9.885367 6.130798 45 H 2.556609 3.927224 3.540232 8.132838 4.485809 46 H 2.766990 4.796156 4.187603 8.573797 5.083958 47 H 2.690425 4.482096 4.395357 9.435854 5.582046 48 H 3.436361 5.706849 5.403199 10.241528 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401913 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036425 9.077380 9.031161 7.922439 6.712281 27 C 8.698171 9.605367 9.359122 8.136809 7.052801 28 C 10.081421 10.988589 10.717536 9.473039 8.413662 29 C 10.846769 11.853615 11.708623 10.518432 9.377621 30 C 10.332339 11.439340 11.457360 10.361723 9.131677 31 C 8.978985 10.109989 10.189819 9.146861 7.884980 32 H 7.949185 8.401133 8.133635 7.370173 6.859644 33 H 9.105764 10.072921 10.137731 9.239325 8.180744 34 H 5.103198 5.998819 5.846317 4.729860 3.535677 35 H 6.804422 8.074366 8.403194 7.546273 6.171285 36 H 2.932184 4.252795 5.275711 5.289000 4.291964 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411277 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247649 9.040215 8.662875 7.388795 6.406113 42 H 11.923835 12.919577 12.745510 11.534612 10.415796 43 H 11.065136 12.224335 12.325102 11.275016 10.012254 44 H 7.095304 8.254035 8.567335 7.791128 6.554759 45 H 5.426174 6.526809 6.825726 6.107305 4.917463 46 H 6.440709 7.428298 7.307539 6.150630 4.920058 47 H 6.779488 7.936278 8.091798 7.127110 5.814755 48 H 7.831961 8.934998 8.935017 7.822221 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616329 6.436194 7.197891 7.207488 33 H 3.174466 3.708080 4.121960 4.109840 3.623774 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302186 8.312450 9.600738 10.033386 9.220699 37 H 8.340739 9.143906 10.514528 11.166453 10.527533 38 H 10.055707 10.629362 12.014950 12.850712 12.390327 39 H 8.144587 8.173926 9.455439 10.593009 10.578302 40 H 5.893382 6.117245 7.455104 8.467744 8.313728 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995692 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324183 3.653416 4.731940 5.436453 5.219780 47 H 4.007327 4.726412 5.637023 5.956950 5.402401 48 H 2.666401 3.192199 3.926336 4.232136 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117144 4.163190 0.000000 34 H 4.434957 5.040853 4.990949 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860977 8.761016 8.544534 5.215984 5.207847 37 H 9.150453 8.404574 9.278507 5.631550 6.818165 38 H 11.044741 9.156226 10.911014 7.022306 8.942666 39 H 9.441103 7.424102 9.518144 5.019119 8.084068 40 H 7.126770 6.495257 7.597670 2.752092 5.630490 41 H 3.369654 5.280618 4.270405 3.172604 4.523829 42 H 3.390749 7.979091 4.876923 6.933497 6.066673 43 H 2.136507 7.995585 4.120277 6.556898 4.579150 44 H 2.813147 5.156260 2.673828 3.644904 2.556495 45 H 4.109435 4.603037 3.785246 2.558525 3.022950 46 H 4.246891 7.426851 6.270545 2.645875 3.063030 47 H 4.426081 8.601689 6.839896 3.874087 2.512168 48 H 3.062226 7.887437 5.749499 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312196 0.000000 38 H 4.712198 2.456502 0.000000 39 H 6.302936 4.960188 4.306941 0.000000 40 H 4.764177 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804100 10.085935 7.324305 5.425795 42 H 11.096136 12.249502 13.922056 11.567576 9.485577 43 H 9.734726 11.177374 13.144235 11.543606 9.235707 44 H 6.030642 7.107276 9.061323 8.306241 6.113458 45 H 4.832602 5.528777 7.345098 6.678509 4.606642 46 H 5.807074 6.876320 8.453215 6.377330 4.041524 47 H 5.372203 6.965006 8.864985 7.545791 5.158454 48 H 6.702994 8.111936 9.924033 8.087227 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494511 6.390565 6.054324 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904995 4.824704 48 H 3.557333 5.128207 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671960613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2820 2699. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000001 0.000000733 0.000000275 2 9 0.000000313 0.000001097 0.000000684 3 9 -0.000000457 0.000000348 -0.000000122 4 8 -0.000000158 -0.000000057 -0.000000092 5 7 0.000000629 -0.000000060 0.000000327 6 7 0.000000876 -0.000000688 0.000000183 7 7 0.000000955 -0.000000525 0.000000452 8 7 -0.000000256 0.000000086 -0.000000112 9 7 -0.000000435 -0.000002042 -0.000001169 10 6 0.000000939 -0.000000742 0.000000214 11 6 0.000001039 -0.000000099 0.000000418 12 6 0.000000421 0.000000116 0.000000411 13 6 0.000000055 0.000000342 0.000000114 14 6 -0.000000195 0.000000682 0.000000213 15 6 -0.000000618 0.000000792 -0.000000035 16 6 -0.000000070 0.000000476 0.000000077 17 6 -0.000000027 0.000000273 0.000000128 18 6 -0.000000147 -0.000000079 -0.000000051 19 6 -0.000000255 -0.000001800 -0.000000872 20 6 -0.000000190 -0.000000491 -0.000000258 21 6 -0.000000048 -0.000000621 -0.000000338 22 6 -0.000000133 -0.000001018 -0.000000513 23 6 -0.000000360 -0.000001268 -0.000000768 24 6 -0.000000456 -0.000001142 -0.000000854 25 6 -0.000000398 -0.000000749 -0.000000565 26 6 -0.000000039 0.000000548 0.000000211 27 6 -0.000000232 0.000000362 0.000000012 28 6 -0.000000233 0.000000494 0.000000126 29 6 -0.000000134 0.000000919 0.000000310 30 6 0.000000080 0.000001105 0.000000495 31 6 0.000000162 0.000000885 0.000000530 32 1 0.000001009 -0.000001136 0.000000106 33 1 0.000000911 0.000000173 0.000000639 34 1 -0.000000175 -0.000000135 -0.000000152 35 1 -0.000000037 0.000000930 0.000000387 36 1 0.000000051 0.000000276 0.000000149 37 1 0.000000141 -0.000000438 -0.000000132 38 1 0.000000035 -0.000001167 -0.000000488 39 1 -0.000000613 -0.000001355 -0.000000952 40 1 -0.000000533 -0.000000615 -0.000000581 41 1 -0.000000336 0.000000059 -0.000000194 42 1 -0.000000156 0.000001043 0.000000360 43 1 0.000000192 0.000001393 0.000000729 44 1 0.000000651 0.000000472 0.000000554 45 1 0.000000533 0.000000049 0.000000364 46 1 -0.000000815 0.000000539 -0.000000245 47 1 -0.000000799 0.000001041 -0.000000010 48 1 -0.000000690 0.000000994 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000031 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= 9.55D-12 DEPred=-8.14D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.98536402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-7.470711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979448 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125433 10.941170 5.939222 7 7 0 2.681423 12.650971 4.565655 8 7 0 -0.489313 7.380103 6.492298 9 7 0 3.766264 4.199825 11.972366 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459925 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344484 4.379649 15 6 0 -1.369699 7.119353 3.455901 16 6 0 -1.475288 7.895658 5.810217 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262227 20 6 0 0.123650 6.433701 8.681931 21 6 0 -0.110560 6.362952 10.063669 22 6 0 0.820042 5.787106 10.912867 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345704 9.012308 25 6 0 1.325499 5.920957 8.171956 26 6 0 0.071781 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884349 6.085025 33 1 0 0.802066 12.631993 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733838 7.070015 8.960850 37 1 0 -1.020647 6.776362 10.485665 38 1 0 0.630867 5.739851 11.979838 39 1 0 3.190876 4.948675 8.607874 40 1 0 1.514000 5.969804 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471823 0.357067 44 1 0 -0.941690 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265055 6.519394 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186280 6.195709 3.086687 1.350502 7 N 7.632996 5.326324 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179049 10 C 7.218843 5.844808 6.183272 4.074117 2.083198 11 C 6.596143 4.018789 5.280794 3.826973 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976692 9.179321 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054031 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763326 8.012104 24 C 6.297185 9.316378 9.898750 5.606884 7.152292 25 C 4.981852 7.997037 8.962366 4.469012 6.128731 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666054 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823518 4.796579 3.125392 33 H 6.777098 3.412554 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746238 11.360590 6.574172 7.303811 38 H 6.770123 10.822102 12.673292 7.979547 8.812585 39 H 7.122449 9.755136 9.735642 5.795069 7.480428 40 H 4.926394 7.377039 7.952531 3.622063 5.632759 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194395 11.289735 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975605 0.000000 11 C 2.203547 1.322380 5.676526 11.356726 2.087242 12 C 2.434907 3.603320 3.376461 10.049191 3.473856 13 C 3.298017 4.422620 2.970500 10.011736 4.295824 14 C 4.612069 5.903651 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991223 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261076 10.413469 6.486665 1.163211 9.126804 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555212 8.806958 3.732659 4.832392 7.736119 22 C 7.280493 9.532287 4.877856 3.510303 8.354865 23 C 7.206986 9.422754 5.089866 2.592215 8.190860 24 C 6.385361 8.562260 4.252120 3.510843 7.372989 25 C 5.552254 7.754806 2.871219 4.833503 6.672292 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397722 4.502638 5.181924 11.509093 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916401 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151168 6.370487 9.683287 1.081943 33 H 3.232411 2.149312 6.169842 12.299606 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908587 8.932517 3.350790 7.717418 8.207713 37 H 6.921964 9.124849 4.073549 5.635898 8.125342 38 H 8.110270 10.341106 5.835951 3.493201 9.152125 39 H 6.645816 8.713463 4.891962 3.494518 7.515343 40 H 5.142790 7.242316 2.525488 5.647382 6.241172 41 H 4.189127 4.576786 4.923737 10.699357 4.595934 42 H 7.123949 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094529 7.452685 14.704771 6.976026 44 H 3.262762 3.955168 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985264 2.990132 9.638222 6.683542 47 H 6.642760 7.932546 3.470414 10.546405 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394249 8.972032 8.928026 8.919939 9.263368 20 C 7.400219 5.369015 5.282798 4.933538 5.478285 21 C 8.386826 6.411890 6.528328 6.146300 6.769060 22 C 9.268962 7.492008 7.594916 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393074 6.839691 6.597903 6.599037 6.872932 25 C 7.414589 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470437 3.065843 35 H 4.906128 2.736189 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625684 6.564931 6.820679 6.312890 7.046777 38 H 10.104058 8.352764 8.556468 8.275313 8.863565 39 H 8.645962 7.296857 6.939036 7.074732 7.214812 40 H 6.869193 5.155149 4.627059 4.613644 4.791241 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519610 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616151 11.491724 7.770021 32 H 6.777430 7.956295 7.073809 8.928122 7.173426 33 H 5.731556 7.623393 7.225591 11.307031 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752855 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671936 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573788 5.083955 47 H 2.690426 4.482102 4.395358 9.435847 5.582045 48 H 3.436361 5.706852 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712293 27 C 8.698163 9.605361 9.359125 8.136821 7.052814 28 C 10.081413 10.988583 10.717539 9.473051 8.413674 29 C 10.846760 11.853608 11.708625 10.518443 9.377632 30 C 10.332330 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109982 10.189821 9.146872 7.884991 32 H 7.949171 8.401126 8.133661 7.370229 6.859696 33 H 9.105744 10.072908 10.137743 9.239359 8.180776 34 H 5.103189 5.998813 5.846319 4.729872 3.535691 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288994 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247642 9.040210 8.662878 7.388809 6.406127 42 H 11.923826 12.919571 12.745512 11.534623 10.415807 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095286 8.254021 8.567338 7.791146 6.554777 45 H 5.426155 6.526796 6.825729 6.107325 4.917485 46 H 6.440710 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935011 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197882 7.207480 33 H 3.174476 3.708096 4.121977 4.109853 3.623780 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340721 9.143889 10.514512 11.166436 10.527515 38 H 10.055695 10.629351 12.014939 12.850700 12.390315 39 H 8.144606 8.173947 9.455460 10.593029 10.578320 40 H 5.893405 6.117269 7.455127 8.467765 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117148 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544519 5.215982 5.207847 37 H 9.150434 8.404534 9.278464 5.631534 6.818158 38 H 11.044729 9.156202 10.910987 7.022296 8.942663 39 H 9.441122 7.424186 9.518198 5.019139 8.084073 40 H 7.126790 6.495336 7.597725 2.752122 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523829 42 H 3.390749 7.979081 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673823 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270556 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712203 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804085 10.085925 7.324328 5.425822 42 H 11.096135 12.249485 13.922045 11.567596 9.485597 43 H 9.734722 11.177355 13.144222 11.543624 9.235725 44 H 6.030630 7.107241 9.061301 8.306271 6.113490 45 H 4.832592 5.528740 7.345075 6.678541 4.606681 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545770 5.158428 48 H 6.702999 8.111938 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669267207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2988. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2988. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1618 1399. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000051 0.000000728 0.000000362 2 9 0.000000318 0.000001113 0.000000663 3 9 -0.000000445 0.000000330 -0.000000115 4 8 -0.000000144 -0.000000038 -0.000000123 5 7 0.000000857 -0.000000270 0.000000423 6 7 0.000000549 -0.000000448 0.000000103 7 7 0.000001211 -0.000000442 0.000000323 8 7 -0.000000163 0.000000027 -0.000000017 9 7 -0.000000431 -0.000002050 -0.000001167 10 6 0.000000953 -0.000000887 0.000000277 11 6 0.000000675 -0.000000214 0.000000561 12 6 0.000000605 0.000000286 0.000000348 13 6 0.000000013 0.000000319 0.000000208 14 6 -0.000000178 0.000000639 0.000000130 15 6 -0.000000670 0.000000838 -0.000000014 16 6 -0.000000131 0.000000403 0.000000200 17 6 -0.000000006 0.000000269 0.000000093 18 6 -0.000000091 -0.000000004 -0.000000221 19 6 -0.000000277 -0.000001759 -0.000000891 20 6 -0.000000200 -0.000000468 -0.000000381 21 6 -0.000000047 -0.000000653 -0.000000325 22 6 -0.000000173 -0.000001031 -0.000000485 23 6 -0.000000306 -0.000001298 -0.000000786 24 6 -0.000000450 -0.000001120 -0.000000826 25 6 -0.000000442 -0.000000695 -0.000000563 26 6 -0.000000013 0.000000512 0.000000232 27 6 -0.000000209 0.000000323 0.000000035 28 6 -0.000000288 0.000000564 0.000000031 29 6 -0.000000105 0.000000894 0.000000348 30 6 0.000000081 0.000001088 0.000000562 31 6 0.000000095 0.000000925 0.000000415 32 1 0.000001060 -0.000001134 0.000000108 33 1 0.000000929 0.000000222 0.000000606 34 1 -0.000000167 -0.000000141 -0.000000172 35 1 -0.000000038 0.000000950 0.000000395 36 1 -0.000000003 0.000000288 0.000000125 37 1 0.000000130 -0.000000486 -0.000000115 38 1 0.000000019 -0.000001193 -0.000000490 39 1 -0.000000598 -0.000001322 -0.000000948 40 1 -0.000000498 -0.000000602 -0.000000547 41 1 -0.000000333 0.000000038 -0.000000162 42 1 -0.000000156 0.000001041 0.000000372 43 1 0.000000207 0.000001388 0.000000731 44 1 0.000000642 0.000000451 0.000000621 45 1 0.000000535 0.000000053 0.000000301 46 1 -0.000000784 0.000000538 -0.000000228 47 1 -0.000000790 0.000001036 -0.000000014 48 1 -0.000000688 0.000000992 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000609 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 0.000000037 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= -9.09D-13 DEPred=-7.47D-12 R= 1.22D-01 Trust test= 1.22D-01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.66721162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 -0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14390 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.793606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979440 6.699204 2 9 0 -1.993399 10.817140 2.790045 3 9 0 2.391248 9.345356 -0.041548 4 8 0 1.083782 8.428268 4.480474 5 7 0 1.110925 11.214479 5.090747 6 7 0 2.125434 10.941162 5.939230 7 7 0 2.681447 12.650946 4.565650 8 7 0 -0.489315 7.380109 6.492300 9 7 0 3.766273 4.199846 11.972369 10 6 0 3.039742 11.827357 5.584468 11 6 0 1.459946 12.231501 4.281590 12 6 0 -0.109706 10.439035 5.114133 13 6 0 -0.053205 9.196322 4.182530 14 6 0 -1.352522 8.344489 4.379651 15 6 0 -1.369710 7.119360 3.455902 16 6 0 -1.475292 7.895661 5.810218 17 6 0 -2.183648 7.277652 8.054276 18 6 0 -0.864023 7.030414 7.772158 19 6 0 2.981169 4.681896 11.262229 20 6 0 0.123649 6.433703 8.681931 21 6 0 -0.110578 6.362918 10.063664 22 6 0 0.820026 5.787076 10.912863 23 6 0 2.016342 5.273750 10.389949 24 6 0 2.265939 5.345751 9.012314 25 6 0 1.325517 5.920998 8.171962 26 6 0 0.071778 9.645977 2.730696 27 6 0 1.188307 9.284857 1.974575 28 6 0 1.302951 9.709534 0.659560 29 6 0 0.339072 10.493222 0.044142 30 6 0 -0.779466 10.860590 0.785691 31 6 0 -0.891988 10.436124 2.099960 32 1 0 3.997234 11.884324 6.085033 33 1 0 0.802095 12.631977 3.522952 34 1 0 0.898577 7.980671 5.330048 35 1 0 -2.210885 8.979399 4.143960 36 1 0 -2.733844 7.070002 8.960846 37 1 0 -1.020681 6.776295 10.485658 38 1 0 0.630837 5.739794 11.979830 39 1 0 3.190912 4.948753 8.607884 40 1 0 1.514031 5.969872 7.105405 41 1 0 1.960963 8.672111 2.421670 42 1 0 0.462180 10.806223 -0.986532 43 1 0 -1.566011 11.471829 0.357068 44 1 0 -0.941683 11.087887 4.836112 45 1 0 -0.251796 10.115168 6.146514 46 1 0 -0.489984 6.497029 3.635538 47 1 0 -2.265067 6.519402 3.637535 48 1 0 -1.371449 7.427343 2.407503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927373 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639046 4.246564 4.795748 0.000000 5 N 5.446990 3.884319 5.610107 2.852393 0.000000 6 N 5.938584 5.186284 6.195721 3.086689 1.350502 7 N 7.633008 5.326331 5.677800 4.515617 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384919 9 N 9.349231 12.699507 13.141581 9.011315 10.179031 10 C 7.218851 5.844814 6.183278 4.074112 2.083198 11 C 6.596157 4.018795 5.280784 3.826962 1.345691 12 C 4.088705 3.015403 5.833692 2.422628 1.446305 13 C 4.036806 2.886246 4.882663 1.404072 2.500603 14 C 2.848723 3.008583 5.879162 2.439828 3.848515 15 C 3.715540 3.808665 5.597501 2.963547 5.059276 16 C 1.737234 4.233784 7.162047 2.932704 4.268573 17 C 1.714640 6.346361 9.526145 4.977155 5.927505 18 C 2.543228 6.358949 8.775520 4.072238 5.347596 19 C 8.188873 11.582981 12.242191 7.976690 9.179305 20 C 3.982869 7.642692 9.472002 4.748936 6.060292 21 C 4.699278 8.734452 10.829099 6.071588 7.054051 22 C 6.073834 9.959773 11.624509 6.958527 7.964820 23 C 6.764683 10.225740 11.204226 6.763324 8.012091 24 C 6.297187 9.316367 9.898736 5.606869 7.152253 25 C 4.981854 7.997027 8.962352 4.468995 6.128693 26 C 5.267954 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624380 2.348506 2.650321 3.666055 28 C 7.595395 4.078195 1.344831 4.035970 4.683711 29 C 7.844043 3.617364 2.352948 4.949714 5.155985 30 C 6.931761 2.343705 3.610220 4.799927 4.715116 31 C 5.611392 1.354436 4.068842 3.688089 3.682703 32 H 8.006543 6.919791 6.823529 4.796576 3.125392 33 H 6.777116 3.412561 5.102250 4.320575 2.136037 34 H 4.099456 4.781287 5.739728 0.977968 3.249596 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257278 10.605984 6.040934 6.851029 37 H 4.423465 8.746260 11.360608 6.574193 7.303854 38 H 6.770121 10.822117 12.673305 7.979561 8.812612 39 H 7.122451 9.755117 9.735618 5.795044 7.480370 40 H 4.926398 7.377019 7.952505 3.622028 5.632695 41 H 6.561017 4.513738 2.589565 2.251128 3.782879 42 H 8.877506 4.504722 2.597775 5.994098 6.125428 43 H 7.374142 2.555514 4.510065 5.769501 5.444256 44 H 4.150821 2.316420 6.159254 3.361929 2.072212 45 H 3.497269 3.846015 6.772769 2.721230 2.044538 46 H 4.208524 4.651717 5.471328 2.630654 5.189882 47 H 3.463540 4.388917 6.572894 3.945770 5.962625 48 H 4.611339 3.467547 4.882060 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452404 6.445730 0.000000 9 N 9.194371 11.289704 7.632513 0.000000 10 C 1.321800 1.358184 5.749470 9.975572 0.000000 11 C 2.203547 1.322380 5.676518 11.356703 2.087242 12 C 2.434906 3.603320 3.376459 10.049184 3.473855 13 C 3.298019 4.422615 2.970498 10.011732 4.295823 14 C 4.612068 5.903649 2.477588 10.051343 5.733579 15 C 5.743616 6.945636 3.172192 10.364946 6.792591 16 C 4.717727 6.437403 1.305059 8.894107 5.991220 17 C 6.038453 8.044373 2.306735 7.760535 7.354152 18 C 5.252659 7.378511 1.378669 6.862473 6.560185 19 C 8.261054 10.413441 6.486666 1.163211 9.126774 20 C 5.643292 7.882906 2.462904 5.393126 6.869452 21 C 6.555229 8.806978 3.732661 4.832392 7.736136 22 C 7.280503 9.532298 4.877859 3.510303 8.354874 23 C 7.206967 9.422731 5.089866 2.592215 8.190834 24 C 6.385313 8.562204 4.252118 3.510844 7.372931 25 C 5.552207 7.754755 2.871216 4.833503 6.672238 26 C 4.023642 4.382609 4.427036 11.345402 4.659532 27 C 4.397732 4.502632 5.181923 11.509089 4.787844 28 C 5.483457 5.080324 6.531408 12.822022 5.635276 29 C 6.176066 5.530508 7.208081 13.915275 6.306246 30 C 5.916409 5.428755 6.690540 13.790251 6.208804 31 C 4.909164 4.873859 5.366007 12.571993 5.434687 32 H 2.101058 2.151169 6.370474 9.683247 1.081943 33 H 3.232411 2.149312 6.169836 12.299586 3.147114 34 H 3.262022 5.057113 1.907288 8.163256 4.409797 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908591 8.932528 3.350790 7.717421 8.207718 37 H 6.922006 9.124898 4.073555 5.635897 8.125387 38 H 8.110296 10.341136 5.835954 3.493201 9.152152 39 H 6.645745 8.713380 4.891959 3.494518 7.515257 40 H 5.142714 7.242235 2.525483 5.647382 6.241087 41 H 4.189137 4.576775 4.923734 10.699352 4.595936 42 H 7.123960 6.257385 8.281095 14.916245 7.131941 43 H 6.713338 6.094536 7.452685 14.704768 6.976035 44 H 3.262761 3.955171 4.085978 10.978895 4.118082 45 H 2.525165 4.187268 2.767044 9.223692 3.752560 46 H 5.647807 6.985254 2.990137 9.638232 6.683538 47 H 6.642760 7.932542 3.470417 10.546415 7.752801 48 H 6.086724 6.954825 4.179230 11.326941 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392897 1.554160 0.000000 14 C 4.798797 2.543851 1.566110 0.000000 15 C 5.901076 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969531 2.522582 1.504341 2.481249 17 C 7.214537 4.789573 4.817727 3.915581 4.672536 18 C 6.681033 4.387800 4.270130 3.670766 4.346688 19 C 10.394228 8.972025 8.928024 8.919940 9.263375 20 C 7.400213 5.369015 5.282798 4.933538 5.478287 21 C 8.386847 6.411910 6.528339 6.146304 6.769058 22 C 9.268975 7.492022 7.594924 7.344602 7.885189 23 C 9.275340 7.683391 7.629001 7.543366 7.934270 24 C 8.393029 6.839668 6.597890 6.599035 6.872944 25 C 7.414547 5.641173 5.342676 5.237062 5.562512 26 C 3.319219 2.518462 1.525002 2.538021 2.997934 27 C 3.752175 3.588007 2.534612 3.622774 3.664309 28 C 4.416340 4.729798 3.809706 4.770110 4.655281 29 C 4.715287 5.090103 4.354547 5.125932 5.093426 30 C 4.372147 4.400193 3.851721 4.424444 4.634136 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132215 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601431 4.874306 5.925384 34 H 4.414063 2.665860 1.923667 2.470438 3.065846 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131690 5.747493 5.877020 4.951738 5.671658 37 H 8.625732 6.564969 6.820701 6.312897 7.046771 38 H 10.104088 8.352788 8.556482 8.275317 8.863563 39 H 8.645894 7.296820 6.939013 7.074728 7.214827 40 H 6.869124 5.155105 4.627030 4.613639 4.791259 41 H 4.047169 3.828714 2.726224 3.862668 3.817598 42 H 5.547978 6.138404 5.438438 6.176504 6.056732 43 H 5.013520 5.081058 4.701135 5.099706 5.346521 44 H 2.717199 1.091096 2.189653 2.811295 4.223435 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091287 4.227324 2.788576 2.170434 1.092466 47 H 6.849715 4.710568 3.515004 2.171271 1.092979 48 H 5.882936 4.241242 2.831568 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610919 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722663 3.028531 2.502845 3.717700 1.403232 22 C 5.979264 4.406290 3.774379 2.452350 2.424897 23 C 6.327706 5.206814 4.270270 1.429004 2.800911 24 C 5.545473 4.944583 3.764670 2.452422 2.425325 25 C 4.161929 3.764119 2.486912 3.718375 1.402648 26 C 3.865293 6.247912 5.756147 10.290467 6.763031 27 C 4.872041 7.236139 6.550309 10.519607 7.365542 28 C 6.126830 8.529492 7.903322 11.853697 8.745299 29 C 6.579276 8.992566 8.553403 12.907271 9.546596 30 C 5.875445 8.224444 7.967943 12.730926 9.097448 31 C 4.534338 6.862813 6.616152 11.491721 7.770022 32 H 6.777425 7.956295 7.073800 8.928086 7.173410 33 H 5.731559 7.623407 7.225593 11.307013 8.092833 34 H 2.423436 4.173219 3.158108 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491721 1.080604 2.216027 6.607631 2.940737 37 H 4.829015 2.741436 2.729872 4.583053 2.163398 38 H 6.866415 5.069153 4.648098 2.675473 3.408062 39 H 6.187460 5.883549 4.634032 2.675958 3.408616 40 H 3.784471 4.035279 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521814 8.787468 8.671938 13.627272 9.876285 44 H 3.379931 5.139742 5.008941 9.885367 6.130799 45 H 2.556609 3.927226 3.540233 8.132838 4.485809 46 H 2.766990 4.796155 4.187604 8.573798 5.083959 47 H 2.690425 4.482095 4.395357 9.435856 5.582047 48 H 3.436361 5.706848 5.403199 10.241530 6.526185 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036427 9.077381 9.031161 7.922438 6.712280 27 C 8.698173 9.605369 9.359122 8.136807 7.052799 28 C 10.081422 10.988590 10.717536 9.473038 8.413660 29 C 10.846770 11.853616 11.708623 10.518431 9.377619 30 C 10.332340 11.439341 11.457360 10.361722 9.131676 31 C 8.978987 10.109990 10.189819 9.146860 7.884979 32 H 7.949186 8.401132 8.133630 7.370163 6.859636 33 H 9.105767 10.072922 10.137729 9.239320 8.180739 34 H 5.103199 5.998821 5.846317 4.729859 3.535675 35 H 6.804422 8.074367 8.403194 7.546273 6.171284 36 H 2.932183 4.252795 5.275711 5.289000 4.291964 37 H 1.085010 2.132900 3.389736 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247650 9.040217 8.662875 7.388794 6.406111 42 H 11.923836 12.919578 12.745510 11.534610 10.415795 43 H 11.065137 12.224336 12.325102 11.275015 10.012253 44 H 7.095307 8.254037 8.567335 7.791126 6.554756 45 H 5.426177 6.526811 6.825725 6.107303 4.917460 46 H 6.440709 7.428298 7.307541 6.150632 4.920060 47 H 6.779487 7.936278 8.091799 7.127112 5.814757 48 H 7.831961 8.934998 8.935018 7.822222 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627697 5.616330 6.436197 7.197893 7.207490 33 H 3.174465 3.708078 4.121959 4.109839 3.623775 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106801 36 H 7.302186 8.312450 9.600738 10.033387 9.220699 37 H 8.340742 9.143908 10.514530 11.166455 10.527535 38 H 10.055709 10.629364 12.014952 12.850714 12.390329 39 H 8.144584 8.173923 9.455437 10.593007 10.578300 40 H 5.893379 6.117241 7.455101 8.467742 8.313726 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490923 5.717380 6.142555 5.438061 46 H 3.324182 3.653416 4.731939 5.436453 5.219779 47 H 4.007327 4.726412 5.637022 5.956950 5.402401 48 H 2.666401 3.192199 3.926335 4.232135 3.842903 31 32 33 34 35 31 C 0.000000 32 H 6.471675 0.000000 33 H 3.117145 4.163190 0.000000 34 H 4.434957 5.040852 4.990947 0.000000 35 H 2.835397 7.123700 4.775461 3.474625 0.000000 36 H 7.860977 8.761016 8.544537 5.215984 5.207847 37 H 9.150456 8.404578 9.278512 5.631553 6.818166 38 H 11.044743 9.156228 10.911017 7.022308 8.942667 39 H 9.441101 7.424088 9.518136 5.019117 8.084067 40 H 7.126768 6.495245 7.597662 2.752088 5.630490 41 H 3.369654 5.280619 4.270402 3.172604 4.523829 42 H 3.390749 7.979094 4.876922 6.933497 6.066673 43 H 2.136507 7.995587 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673829 3.644904 2.556496 45 H 4.109435 4.603037 3.785246 2.558525 3.022949 46 H 4.246890 7.426850 6.270544 2.645876 3.063030 47 H 4.426081 8.601688 6.839896 3.874087 2.512168 48 H 3.062226 7.887437 5.749498 3.741719 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712197 2.456501 0.000000 39 H 6.302937 4.960188 4.306942 0.000000 40 H 4.764178 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804102 10.085937 7.324303 5.425791 42 H 11.096137 12.249504 13.922058 11.567574 9.485575 43 H 9.734726 11.177377 13.144237 11.543604 9.235704 44 H 6.030644 7.107281 9.061326 8.306238 6.113453 45 H 4.832604 5.528782 7.345102 6.678505 4.606637 46 H 5.807073 6.876319 8.453215 6.377333 4.041528 47 H 5.372202 6.965004 8.864984 7.545795 5.158458 48 H 6.702993 8.111935 9.924033 8.087229 5.702675 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566528 7.201921 6.089776 1.771802 0.000000 46 H 3.494510 6.390564 6.054323 4.766695 4.410517 47 H 4.896102 6.869986 5.981360 4.904996 4.824704 48 H 3.557333 5.128206 4.538722 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1672077388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3643 726. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000024 0.000000727 0.000000267 2 9 0.000000310 0.000001098 0.000000685 3 9 -0.000000459 0.000000350 -0.000000121 4 8 -0.000000158 -0.000000058 -0.000000095 5 7 0.000000598 -0.000000046 0.000000307 6 7 0.000000917 -0.000000719 0.000000219 7 7 0.000000912 -0.000000557 0.000000468 8 7 -0.000000270 0.000000099 -0.000000142 9 7 -0.000000423 -0.000002048 -0.000001158 10 6 0.000000944 -0.000000702 0.000000184 11 6 0.000001107 -0.000000054 0.000000402 12 6 0.000000391 0.000000090 0.000000414 13 6 0.000000051 0.000000332 0.000000103 14 6 -0.000000198 0.000000688 0.000000222 15 6 -0.000000614 0.000000790 -0.000000033 16 6 -0.000000074 0.000000490 0.000000033 17 6 -0.000000044 0.000000274 0.000000140 18 6 -0.000000159 -0.000000086 -0.000000015 19 6 -0.000000337 -0.000001752 -0.000000946 20 6 -0.000000183 -0.000000499 -0.000000240 21 6 -0.000000024 -0.000000632 -0.000000328 22 6 -0.000000073 -0.000001045 -0.000000531 23 6 -0.000000368 -0.000001263 -0.000000772 24 6 -0.000000454 -0.000001154 -0.000000785 25 6 -0.000000386 -0.000000761 -0.000000540 26 6 -0.000000035 0.000000551 0.000000214 27 6 -0.000000232 0.000000365 0.000000009 28 6 -0.000000227 0.000000487 0.000000133 29 6 -0.000000132 0.000000920 0.000000307 30 6 0.000000078 0.000001108 0.000000490 31 6 0.000000163 0.000000883 0.000000538 32 1 0.000000995 -0.000001139 0.000000102 33 1 0.000000914 0.000000163 0.000000649 34 1 -0.000000169 -0.000000136 -0.000000149 35 1 -0.000000037 0.000000927 0.000000390 36 1 0.000000055 0.000000275 0.000000150 37 1 0.000000137 -0.000000431 -0.000000128 38 1 0.000000040 -0.000001164 -0.000000502 39 1 -0.000000626 -0.000001354 -0.000000947 40 1 -0.000000532 -0.000000617 -0.000000596 41 1 -0.000000335 0.000000060 -0.000000196 42 1 -0.000000155 0.000001044 0.000000359 43 1 0.000000191 0.000001393 0.000000729 44 1 0.000000651 0.000000478 0.000000548 45 1 0.000000532 0.000000047 0.000000377 46 1 -0.000000817 0.000000538 -0.000000247 47 1 -0.000000798 0.000001044 -0.000000009 48 1 -0.000000690 0.000000995 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000609 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 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= -2.82D-11 DEPred=-9.79D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.75004021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 -0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -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 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.035925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979447 6.699204 2 9 0 -1.993400 10.817132 2.790043 3 9 0 2.391258 9.345367 -0.041544 4 8 0 1.083787 8.428269 4.480476 5 7 0 1.110916 11.214486 5.090746 6 7 0 2.125433 10.941170 5.939222 7 7 0 2.681423 12.650971 4.565655 8 7 0 -0.489312 7.380103 6.492298 9 7 0 3.766264 4.199824 11.972366 10 6 0 3.039730 11.827376 5.584464 11 6 0 1.459924 12.231517 4.281596 12 6 0 -0.109709 10.439033 5.114134 13 6 0 -0.053202 9.196321 4.182530 14 6 0 -1.352517 8.344483 4.379649 15 6 0 -1.369698 7.119353 3.455901 16 6 0 -1.475288 7.895657 5.810216 17 6 0 -2.183643 7.277661 8.054278 18 6 0 -0.864020 7.030415 7.772158 19 6 0 2.981162 4.681879 11.262227 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110560 6.362953 10.063669 22 6 0 0.820042 5.787107 10.912868 23 6 0 2.016337 5.273738 10.389948 24 6 0 2.265918 5.345703 9.012308 25 6 0 1.325498 5.920956 8.171956 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188313 9.284862 1.974577 28 6 0 1.302958 9.709540 0.659563 29 6 0 0.339077 10.493224 0.044144 30 6 0 -0.779464 10.860588 0.785691 31 6 0 -0.891986 10.436121 2.099959 32 1 0 3.997223 11.884349 6.085025 33 1 0 0.802066 12.631994 3.522965 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979390 4.143955 36 1 0 -2.733837 7.070015 8.960850 37 1 0 -1.020646 6.776364 10.485665 38 1 0 0.630868 5.739853 11.979838 39 1 0 3.190875 4.948673 8.607874 40 1 0 1.513999 5.969802 7.105395 41 1 0 1.960972 8.672119 2.421673 42 1 0 0.462185 10.806227 -0.986530 43 1 0 -1.566011 11.471823 0.357067 44 1 0 -0.941691 11.087880 4.836112 45 1 0 -0.251797 10.115165 6.146514 46 1 0 -0.489972 6.497025 3.635541 47 1 0 -2.265054 6.519393 3.637532 48 1 0 -1.371435 7.427335 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927365 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795749 0.000000 5 N 5.446979 3.884315 5.610105 2.852397 0.000000 6 N 5.938579 5.186279 6.195708 3.086686 1.350502 7 N 7.632996 5.326324 5.677807 4.515629 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384925 9 N 9.349230 12.699510 13.141586 9.011318 10.179049 10 C 7.218843 5.844808 6.183272 4.074117 2.083198 11 C 6.596142 4.018789 5.280794 3.826974 1.345691 12 C 4.088693 3.015402 5.833691 2.422628 1.446306 13 C 4.036802 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715546 3.808667 5.597504 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268572 17 C 1.714640 6.346355 9.526146 4.977153 5.927497 18 C 2.543228 6.358946 8.775521 4.072238 5.347596 19 C 8.188872 11.582983 12.242195 7.976693 9.179322 20 C 3.982868 7.642691 9.472004 4.748936 6.060297 21 C 4.699279 8.734440 10.829091 6.071577 7.054030 22 C 6.073834 9.959764 11.624503 6.958518 7.964807 23 C 6.764682 10.225741 11.204229 6.763327 8.012104 24 C 6.297185 9.316379 9.898750 5.606885 7.152292 25 C 4.981851 7.997038 8.962366 4.469012 6.128732 26 C 5.267951 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844041 3.617364 2.352948 4.949714 5.155982 30 C 6.931757 2.343705 3.610220 4.799928 4.715112 31 C 5.611386 1.354436 4.068841 3.688089 3.682699 32 H 8.006538 6.919785 6.823518 4.796580 3.125392 33 H 6.777098 3.412554 5.102271 4.320589 2.136037 34 H 4.099454 4.781286 5.739729 0.977968 3.249602 35 H 2.845803 2.292961 6.231535 3.357354 4.114172 36 H 2.448625 7.257272 10.605985 6.040932 6.851020 37 H 4.423467 8.746237 11.360590 6.574172 7.303809 38 H 6.770123 10.822102 12.673292 7.979546 8.812584 39 H 7.122449 9.755136 9.735643 5.795070 7.480430 40 H 4.926394 7.377040 7.952532 3.622064 5.632761 41 H 6.561018 4.513738 2.589565 2.251129 3.782879 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374137 2.555514 4.510065 5.769501 5.444252 44 H 4.150804 2.316419 6.159255 3.361929 2.072212 45 H 3.497257 3.846016 6.772768 2.721229 2.044539 46 H 4.208530 4.651719 5.471334 2.630653 5.189885 47 H 3.463551 4.388917 6.572897 3.945770 5.962625 48 H 4.611345 3.467550 4.882062 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445740 0.000000 9 N 9.194395 11.289736 7.632513 0.000000 10 C 1.321800 1.358184 5.749482 9.975605 0.000000 11 C 2.203547 1.322380 5.676526 11.356727 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298017 4.422620 2.970500 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051342 5.733581 15 C 5.743615 6.945642 3.172188 10.364938 6.792593 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038451 8.044365 2.306736 7.760534 7.354149 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261076 10.413470 6.486665 1.163211 9.126804 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555212 8.806958 3.732658 4.832392 7.736118 22 C 7.280492 9.532286 4.877856 3.510303 8.354864 23 C 7.206986 9.422754 5.089866 2.592215 8.190860 24 C 6.385362 8.562261 4.252121 3.510843 7.372991 25 C 5.552255 7.754808 2.871219 4.833503 6.672294 26 C 4.023635 4.382612 4.427037 11.345406 4.659529 27 C 4.397721 4.502638 5.181924 11.509094 4.787839 28 C 5.483445 5.080328 6.531409 12.822026 5.635269 29 C 6.176056 5.530508 7.208082 13.915279 6.306238 30 C 5.916400 5.428751 6.690540 13.790254 6.208796 31 C 4.909157 4.873855 5.366007 12.571997 5.434680 32 H 2.101058 2.151168 6.370487 9.683287 1.081943 33 H 3.232411 2.149312 6.169842 12.299607 3.147114 34 H 3.262026 5.057127 1.907289 8.163258 4.409806 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908588 8.932517 3.350790 7.717418 8.207713 37 H 6.921963 9.124848 4.073549 5.635898 8.125340 38 H 8.110269 10.341105 5.835951 3.493201 9.152124 39 H 6.645818 8.713465 4.891963 3.494518 7.515345 40 H 5.142792 7.242319 2.525489 5.647383 6.241175 41 H 4.189127 4.576786 4.923737 10.699357 4.595934 42 H 7.123948 6.257384 8.281096 14.916249 7.131932 43 H 6.713330 6.094529 7.452685 14.704771 6.976026 44 H 3.262763 3.955167 4.085977 10.978901 4.118081 45 H 2.525168 4.187267 2.767046 9.223699 3.752561 46 H 5.647806 6.985264 2.990132 9.638222 6.683543 47 H 6.642760 7.932546 3.470414 10.546406 7.752803 48 H 6.086720 6.954829 4.179226 11.326933 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392902 1.554160 0.000000 14 C 4.798799 2.543851 1.566110 0.000000 15 C 5.901082 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969528 2.522581 1.504341 2.481250 17 C 7.214527 4.789564 4.817724 3.915582 4.672541 18 C 6.681033 4.387796 4.270129 3.670766 4.346688 19 C 10.394249 8.972032 8.928027 8.919940 9.263368 20 C 7.400220 5.369015 5.282798 4.933538 5.478285 21 C 8.386825 6.411890 6.528328 6.146300 6.769060 22 C 9.268961 7.492007 7.594916 7.344599 7.885188 23 C 9.275357 7.683395 7.629003 7.543365 7.934264 24 C 8.393075 6.839692 6.597904 6.599037 6.872932 25 C 7.414590 5.641198 5.342691 5.237064 5.562501 26 C 3.319224 2.518462 1.525002 2.538021 2.997935 27 C 3.752184 3.588007 2.534612 3.622775 3.664311 28 C 4.416348 4.729798 3.809706 4.770111 4.655284 29 C 4.715290 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424443 4.634138 31 C 3.676203 3.114035 2.564715 3.127941 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601438 4.874308 5.925392 34 H 4.414075 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131676 5.747483 5.877016 4.951739 5.671664 37 H 8.625683 6.564930 6.820679 6.312890 7.046777 38 H 10.104057 8.352763 8.556468 8.275312 8.863565 39 H 8.645964 7.296858 6.939036 7.074732 7.214812 40 H 6.869195 5.155150 4.627060 4.613645 4.791240 41 H 4.047181 3.828714 2.726225 3.862670 3.817601 42 H 5.547981 6.138404 5.438438 6.176504 6.056735 43 H 5.013516 5.081058 4.701134 5.099705 5.346523 44 H 2.717195 1.091096 2.189653 2.811292 4.223433 45 H 3.299524 1.091279 2.177372 2.732894 4.178994 46 H 6.091296 4.227324 2.788577 2.170434 1.092466 47 H 6.849719 4.710567 3.515004 2.171271 1.092979 48 H 5.882941 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722661 3.028534 2.502845 3.717700 1.403231 22 C 5.979262 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944580 3.764670 2.452421 2.425324 25 C 4.161930 3.764116 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290470 6.763032 27 C 4.872042 7.236139 6.550309 10.519611 7.365544 28 C 6.126830 8.529491 7.903322 11.853701 8.745300 29 C 6.579276 8.992564 8.553402 12.907275 9.546597 30 C 5.875444 8.224441 7.967941 12.730929 9.097447 31 C 4.534336 6.862809 6.616150 11.491724 7.770021 32 H 6.777430 7.956295 7.073809 8.928123 7.173427 33 H 5.731556 7.623393 7.225591 11.307031 8.092837 34 H 2.423436 4.173218 3.158107 7.099993 3.772101 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607628 2.940736 37 H 4.829010 2.741442 2.729871 4.583054 2.163398 38 H 6.866412 5.069156 4.648098 2.675473 3.408062 39 H 6.187462 5.883545 4.634031 2.675957 3.408616 40 H 3.784474 4.035273 2.687833 4.592446 2.152612 41 H 4.888046 7.130819 6.269247 9.752856 6.897615 42 H 7.643362 10.059195 9.629652 13.924257 10.616626 43 H 6.521812 8.787464 8.671935 13.627275 9.876284 44 H 3.379925 5.139728 5.008934 9.885372 6.130796 45 H 2.556607 3.927215 3.540228 8.132843 4.485808 46 H 2.766990 4.796159 4.187602 8.573789 5.083955 47 H 2.690426 4.482102 4.395358 9.435847 5.582045 48 H 3.436361 5.706852 5.403198 10.241522 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036416 9.077373 9.031163 7.922451 6.712294 27 C 8.698163 9.605361 9.359125 8.136822 7.052814 28 C 10.081413 10.988582 10.717539 9.473052 8.413675 29 C 10.846760 11.853608 11.708625 10.518444 9.377633 30 C 10.332329 11.439333 11.457362 10.361734 9.131688 31 C 8.978975 10.109981 10.189821 9.146872 7.884991 32 H 7.949170 8.401126 8.133662 7.370231 6.859698 33 H 9.105743 10.072907 10.137743 9.239360 8.180777 34 H 5.103189 5.998813 5.846319 4.729873 3.535692 35 H 6.804419 8.074364 8.403194 7.546276 6.171288 36 H 2.932189 4.252798 5.275708 5.288993 4.291957 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874507 3.394869 2.142708 1.084191 41 H 8.247641 9.040210 8.662878 7.388809 6.406128 42 H 11.923826 12.919571 12.745512 11.534624 10.415808 43 H 11.065126 12.224327 12.325103 11.275026 10.012264 44 H 7.095285 8.254021 8.567338 7.791147 6.554777 45 H 5.426154 6.526795 6.825729 6.107326 4.917485 46 H 6.440711 7.428297 7.307532 6.150617 4.920045 47 H 6.779495 7.936282 8.091792 7.127095 5.814740 48 H 7.831961 8.934997 8.935012 7.822211 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627692 5.616323 6.436186 7.197882 7.207480 33 H 3.174476 3.708097 4.121978 4.109853 3.623781 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302184 8.312450 9.600738 10.033385 9.220696 37 H 8.340720 9.143888 10.514511 11.166435 10.527514 38 H 10.055695 10.629351 12.014938 12.850700 12.390314 39 H 8.144607 8.173948 9.455461 10.593030 10.578321 40 H 5.893406 6.117270 7.455127 8.467766 8.313748 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324186 3.653421 4.731944 5.436458 5.219783 47 H 4.007328 4.726414 5.637024 5.956951 5.402401 48 H 2.666402 3.192200 3.926337 4.232138 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117149 4.163190 0.000000 34 H 4.434957 5.040861 4.990959 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860973 8.761014 8.544519 5.215982 5.207847 37 H 9.150434 8.404532 9.278462 5.631533 6.818158 38 H 11.044728 9.156201 10.910986 7.022295 8.942662 39 H 9.441122 7.424188 9.518200 5.019139 8.084073 40 H 7.126791 6.495339 7.597726 2.752124 5.630496 41 H 3.369654 5.280614 4.270423 3.172605 4.523830 42 H 3.390749 7.979081 4.876935 6.933497 6.066671 43 H 2.136507 7.995577 4.120278 6.556898 4.579148 44 H 2.813146 5.156260 2.673822 3.644904 2.556494 45 H 4.109435 4.603039 3.785243 2.558525 3.022953 46 H 4.246894 7.426853 6.270557 2.645872 3.063030 47 H 4.426082 8.601691 6.839900 3.874085 2.512167 48 H 3.062229 7.887435 5.749507 3.741715 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712204 2.456503 0.000000 39 H 6.302928 4.960188 4.306942 0.000000 40 H 4.764168 4.301302 4.959132 2.472259 0.000000 41 H 8.207850 8.804084 10.085925 7.324329 5.425823 42 H 11.096135 12.249484 13.922044 11.567596 9.485598 43 H 9.734722 11.177355 13.144222 11.543625 9.235725 44 H 6.030630 7.107240 9.061300 8.306272 6.113492 45 H 4.832592 5.528739 7.345075 6.678542 4.606682 46 H 5.807078 6.876325 8.453217 6.377313 4.041503 47 H 5.372211 6.965021 8.864994 7.545769 5.158427 48 H 6.702999 8.111939 9.924033 8.087216 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494515 6.390569 6.054327 4.766694 4.410516 47 H 4.896104 6.869988 5.981360 4.904993 4.824704 48 H 3.557333 5.128209 4.538725 4.413889 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669077876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2799 368. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000019 0.000000711 0.000000382 2 9 0.000000316 0.000001112 0.000000664 3 9 -0.000000447 0.000000331 -0.000000112 4 8 -0.000000125 -0.000000040 -0.000000126 5 7 0.000000751 -0.000000314 0.000000391 6 7 0.000000617 -0.000000480 0.000000198 7 7 0.000001199 -0.000000556 0.000000422 8 7 -0.000000099 0.000000038 -0.000000106 9 7 -0.000000410 -0.000002063 -0.000001148 10 6 0.000000968 -0.000000755 0.000000144 11 6 0.000000782 -0.000000108 0.000000541 12 6 0.000000580 0.000000258 0.000000335 13 6 -0.000000008 0.000000289 0.000000214 14 6 -0.000000174 0.000000633 0.000000158 15 6 -0.000000682 0.000000850 -0.000000010 16 6 -0.000000216 0.000000425 0.000000179 17 6 -0.000000066 0.000000293 0.000000067 18 6 -0.000000145 -0.000000016 -0.000000132 19 6 -0.000000400 -0.000001682 -0.000001002 20 6 -0.000000176 -0.000000472 -0.000000384 21 6 -0.000000060 -0.000000653 -0.000000276 22 6 -0.000000107 -0.000001058 -0.000000506 23 6 -0.000000244 -0.000001339 -0.000000733 24 6 -0.000000448 -0.000001136 -0.000000740 25 6 -0.000000406 -0.000000707 -0.000000586 26 6 -0.000000013 0.000000518 0.000000230 27 6 -0.000000195 0.000000318 0.000000025 28 6 -0.000000295 0.000000575 0.000000019 29 6 -0.000000099 0.000000888 0.000000355 30 6 0.000000086 0.000001084 0.000000564 31 6 0.000000084 0.000000937 0.000000401 32 1 0.000001029 -0.000001154 0.000000107 33 1 0.000000905 0.000000219 0.000000601 34 1 -0.000000171 -0.000000140 -0.000000170 35 1 -0.000000027 0.000000948 0.000000396 36 1 0.000000004 0.000000290 0.000000120 37 1 0.000000132 -0.000000475 -0.000000120 38 1 0.000000014 -0.000001175 -0.000000502 39 1 -0.000000619 -0.000001324 -0.000000959 40 1 -0.000000506 -0.000000608 -0.000000561 41 1 -0.000000332 0.000000037 -0.000000156 42 1 -0.000000157 0.000001040 0.000000375 43 1 0.000000207 0.000001387 0.000000731 44 1 0.000000642 0.000000459 0.000000623 45 1 0.000000541 0.000000054 0.000000313 46 1 -0.000000778 0.000000534 -0.000000227 47 1 -0.000000783 0.000001037 -0.000000017 48 1 -0.000000687 0.000000990 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000026 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= 7.73D-12 DEPred=-1.04D-11 R=-7.46D-01 Trust test=-7.46D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.19196145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 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D84 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 0.00000 0.00000 -0.00000 -0.00000 -3.11696 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01524 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.855912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979442 6.699204 2 9 0 -1.993400 10.817137 2.790043 3 9 0 2.391253 9.345361 -0.041545 4 8 0 1.083783 8.428268 4.480474 5 7 0 1.110921 11.214481 5.090747 6 7 0 2.125432 10.941164 5.939228 7 7 0 2.681439 12.650953 4.565653 8 7 0 -0.489315 7.380106 6.492299 9 7 0 3.766271 4.199840 11.972367 10 6 0 3.039737 11.827363 5.584469 11 6 0 1.459938 12.231506 4.281593 12 6 0 -0.109708 10.439034 5.114134 13 6 0 -0.053205 9.196321 4.182530 14 6 0 -1.352520 8.344487 4.379650 15 6 0 -1.369706 7.119357 3.455901 16 6 0 -1.475291 7.895659 5.810217 17 6 0 -2.183646 7.277655 8.054276 18 6 0 -0.864022 7.030414 7.772157 19 6 0 2.981167 4.681891 11.262227 20 6 0 0.123650 6.433703 8.681931 21 6 0 -0.110570 6.362933 10.063666 22 6 0 0.820034 5.787090 10.912865 23 6 0 2.016341 5.273746 10.389948 24 6 0 2.265931 5.345732 9.012311 25 6 0 1.325509 5.920981 8.171959 26 6 0 0.071779 9.645977 2.730696 27 6 0 1.188309 9.284859 1.974576 28 6 0 1.302954 9.709537 0.659562 29 6 0 0.339075 10.493223 0.044143 30 6 0 -0.779465 10.860589 0.785691 31 6 0 -0.891987 10.436123 2.099959 32 1 0 3.997229 11.884332 6.085032 33 1 0 0.802085 12.631982 3.522957 34 1 0 0.898578 7.980670 5.330048 35 1 0 -2.210885 8.979395 4.143958 36 1 0 -2.733842 7.070007 8.960847 37 1 0 -1.020666 6.776324 10.485661 38 1 0 0.630851 5.739820 11.979833 39 1 0 3.190897 4.948721 8.607879 40 1 0 1.514017 5.969843 7.105400 41 1 0 1.960966 8.672114 2.421672 42 1 0 0.462184 10.806226 -0.986531 43 1 0 -1.566010 11.471827 0.357068 44 1 0 -0.941687 11.087885 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489980 6.497027 3.635539 47 1 0 -2.265063 6.519399 3.637533 48 1 0 -1.371444 7.427340 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927371 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639045 4.246564 4.795748 0.000000 5 N 5.446985 3.884319 5.610106 2.852394 0.000000 6 N 5.938581 5.186283 6.195716 3.086688 1.350502 7 N 7.633004 5.326330 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384921 9 N 9.349231 12.699508 13.141581 9.011315 10.179035 10 C 7.218847 5.844813 6.183275 4.074113 2.083198 11 C 6.596151 4.018794 5.280787 3.826966 1.345691 12 C 4.088701 3.015403 5.833691 2.422628 1.446305 13 C 4.036804 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848515 15 C 3.715542 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162047 2.932703 4.268572 17 C 1.714640 6.346359 9.526145 4.977154 5.927501 18 C 2.543228 6.358948 8.775520 4.072238 5.347595 19 C 8.188873 11.582981 12.242190 7.976690 9.179309 20 C 3.982868 7.642692 9.472002 4.748935 6.060292 21 C 4.699278 8.734447 10.829095 6.071583 7.054040 22 C 6.073834 9.959769 11.624505 6.958522 7.964812 23 C 6.764682 10.225740 11.204225 6.763324 8.012094 24 C 6.297186 9.316372 9.898740 5.606875 7.152267 25 C 4.981853 7.997031 8.962356 4.469001 6.128707 26 C 5.267953 2.374889 3.627073 2.359807 3.018255 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683710 29 C 7.844043 3.617364 2.352948 4.949713 5.155984 30 C 6.931760 2.343705 3.610220 4.799927 4.715115 31 C 5.611390 1.354436 4.068841 3.688089 3.682702 32 H 8.006540 6.919790 6.823524 4.796577 3.125392 33 H 6.777109 3.412560 5.102256 4.320579 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249598 35 H 2.845804 2.292963 6.231536 3.357354 4.114172 36 H 2.448624 7.257276 10.605984 6.040933 6.851024 37 H 4.423466 8.746251 11.360599 6.574184 7.303834 38 H 6.770122 10.822111 12.673298 7.979554 8.812598 39 H 7.122450 9.755125 9.735626 5.795054 7.480392 40 H 4.926397 7.377028 7.952515 3.622042 5.632721 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125426 43 H 7.374141 2.555514 4.510065 5.769501 5.444255 44 H 4.150815 2.316420 6.159254 3.361929 2.072212 45 H 3.497264 3.846016 6.772769 2.721229 2.044538 46 H 4.208527 4.651718 5.471330 2.630654 5.189883 47 H 3.463544 4.388917 6.572896 3.945770 5.962625 48 H 4.611342 3.467547 4.882062 3.365593 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452406 6.445733 0.000000 9 N 9.194377 11.289712 7.632513 0.000000 10 C 1.321800 1.358184 5.749473 9.975580 0.000000 11 C 2.203547 1.322380 5.676521 11.356709 2.087242 12 C 2.434906 3.603320 3.376460 10.049185 3.473855 13 C 3.298018 4.422617 2.970498 10.011732 4.295823 14 C 4.612068 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172191 10.364943 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038450 8.044369 2.306736 7.760535 7.354149 18 C 5.252659 7.378511 1.378669 6.862472 6.560185 19 C 8.261059 10.413448 6.486665 1.163211 9.126781 20 C 5.643293 7.882908 2.462904 5.393126 6.869454 21 C 6.555219 8.806967 3.732660 4.832392 7.736125 22 C 7.280494 9.532289 4.877858 3.510303 8.354865 23 C 7.206971 9.422736 5.089866 2.592215 8.190840 24 C 6.385330 8.562224 4.252119 3.510844 7.372952 25 C 5.552224 7.754773 2.871217 4.833503 6.672258 26 C 4.023640 4.382610 4.427036 11.345402 4.659531 27 C 4.397728 4.502633 5.181923 11.509089 4.787842 28 C 5.483453 5.080325 6.531408 12.822022 5.635273 29 C 6.176063 5.530508 7.208081 13.915275 6.306243 30 C 5.916407 5.428754 6.690540 13.790251 6.208801 31 C 4.909162 4.873858 5.366007 12.571994 5.434685 32 H 2.101058 2.151168 6.370478 9.683257 1.081943 33 H 3.232411 2.149312 6.169838 12.299591 3.147114 34 H 3.262023 5.057118 1.907288 8.163255 4.409800 35 H 5.086765 6.131313 3.322083 10.947810 6.144511 36 H 6.908587 8.932522 3.350790 7.717420 8.207714 37 H 6.921985 9.124875 4.073552 5.635897 8.125364 38 H 8.110281 10.341119 5.835953 3.493201 9.152136 39 H 6.645772 8.713411 4.891960 3.494518 7.515289 40 H 5.142744 7.242267 2.525485 5.647382 6.241121 41 H 4.189133 4.576778 4.923734 10.699352 4.595935 42 H 7.123956 6.257385 8.281095 14.916245 7.131938 43 H 6.713335 6.094535 7.452685 14.704768 6.976032 44 H 3.262761 3.955170 4.085978 10.978896 4.118082 45 H 2.525166 4.187268 2.767044 9.223694 3.752560 46 H 5.647806 6.985257 2.990135 9.638229 6.683539 47 H 6.642760 7.932543 3.470416 10.546412 7.752802 48 H 6.086723 6.954826 4.179228 11.326938 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901078 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969530 2.522582 1.504341 2.481249 17 C 7.214533 4.789569 4.817725 3.915581 4.672538 18 C 6.681032 4.387798 4.270129 3.670766 4.346688 19 C 10.394233 8.972027 8.928024 8.919940 9.263373 20 C 7.400214 5.369014 5.282798 4.933538 5.478287 21 C 8.386836 6.411901 6.528334 6.146303 6.769059 22 C 9.268966 7.492015 7.594920 7.344601 7.885189 23 C 9.275344 7.683391 7.629001 7.543365 7.934268 24 C 8.393045 6.839676 6.597895 6.599035 6.872940 25 C 7.414563 5.641183 5.342682 5.237063 5.562508 26 C 3.319221 2.518462 1.525002 2.538021 2.997934 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655282 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372147 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614931 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601433 4.874307 5.925387 34 H 4.414067 2.665861 1.923668 2.470438 3.065845 35 H 4.906130 2.736189 2.168900 1.093366 2.154240 36 H 8.131684 5.747489 5.877018 4.951739 5.671661 37 H 8.625709 6.564952 6.820691 6.312894 7.046774 38 H 10.104072 8.352776 8.556475 8.275315 8.863564 39 H 8.645920 7.296834 6.939022 7.074729 7.214821 40 H 6.869151 5.155123 4.627042 4.613641 4.791251 41 H 4.047172 3.828713 2.726224 3.862669 3.817599 42 H 5.547979 6.138404 5.438438 6.176504 6.056733 43 H 5.013519 5.081058 4.701135 5.099706 5.346522 44 H 2.717198 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732893 4.178994 46 H 6.091290 4.227324 2.788577 2.170434 1.092466 47 H 6.849716 4.710568 3.515004 2.171271 1.092979 48 H 5.882937 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028532 2.502845 3.717700 1.403232 22 C 5.979263 4.406291 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270270 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764118 2.486912 3.718375 1.402648 26 C 3.865293 6.247911 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875445 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862812 6.616152 11.491721 7.770021 32 H 6.777426 7.956293 7.073801 8.928095 7.173413 33 H 5.731558 7.623402 7.225592 11.307017 8.092833 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080603 2.216027 6.607630 2.940737 37 H 4.829013 2.741439 2.729872 4.583053 2.163398 38 H 6.866414 5.069155 4.648098 2.675473 3.408062 39 H 6.187460 5.883547 4.634032 2.675958 3.408616 40 H 3.784472 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059196 9.629652 13.924253 10.616625 43 H 6.521813 8.787467 8.671937 13.627272 9.876284 44 H 3.379929 5.139737 5.008938 9.885368 6.130797 45 H 2.556608 3.927221 3.540230 8.132839 4.485808 46 H 2.766990 4.796157 4.187603 8.573795 5.083958 47 H 2.690425 4.482098 4.395358 9.435853 5.582046 48 H 3.436361 5.706850 5.403199 10.241527 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036421 9.077377 9.031161 7.922442 6.712285 27 C 8.698168 9.605364 9.359122 8.136812 7.052805 28 C 10.081417 10.988585 10.717536 9.473042 8.413665 29 C 10.846765 11.853612 11.708623 10.518435 9.377624 30 C 10.332335 11.439337 11.457360 10.361726 9.131681 31 C 8.978981 10.109986 10.189819 9.146864 7.884984 32 H 7.949175 8.401124 8.133638 7.370186 6.859657 33 H 9.105756 10.072914 10.137732 9.239334 8.180753 34 H 5.103194 5.998816 5.846317 4.729864 3.535681 35 H 6.804421 8.074365 8.403194 7.546274 6.171286 36 H 2.932186 4.252796 5.275710 5.288998 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247645 9.040212 8.662874 7.388798 6.406117 42 H 11.923831 12.919574 12.745509 11.534615 10.415799 43 H 11.065132 12.224332 12.325102 11.275019 10.012257 44 H 7.095297 8.254029 8.567335 7.791134 6.554765 45 H 5.426166 6.526803 6.825726 6.107311 4.917470 46 H 6.440710 7.428298 7.307538 6.150626 4.920054 47 H 6.779491 7.936280 8.091797 7.127106 5.814751 48 H 7.831961 8.934998 8.935016 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627696 5.616328 6.436193 7.197889 7.207487 33 H 3.174469 3.708084 4.121964 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766260 4.044014 5.002118 5.059886 4.106800 36 H 7.302185 8.312450 9.600738 10.033386 9.220698 37 H 8.340732 9.143899 10.514521 11.166446 10.527526 38 H 10.055702 10.629357 12.014945 12.850707 12.390322 39 H 8.144593 8.173932 9.455445 10.593015 10.578308 40 H 5.893390 6.117252 7.455111 8.467751 8.313735 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997020 4.937795 4.995691 4.060035 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731941 5.436454 5.219780 47 H 4.007327 4.726413 5.637023 5.956951 5.402401 48 H 2.666401 3.192200 3.926336 4.232136 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471673 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040854 4.990951 0.000000 35 H 2.835397 7.123700 4.775460 3.474625 0.000000 36 H 7.860976 8.761013 8.544530 5.215983 5.207847 37 H 9.150446 8.404555 9.278491 5.631544 6.818162 38 H 11.044736 9.156211 10.911002 7.022302 8.942665 39 H 9.441109 7.424124 9.518159 5.019125 8.084070 40 H 7.126777 6.495280 7.597687 2.752102 5.630492 41 H 3.369654 5.280616 4.270408 3.172604 4.523829 42 H 3.390749 7.979089 4.876926 6.933497 6.066673 43 H 2.136507 7.995584 4.120278 6.556898 4.579150 44 H 2.813146 5.156260 2.673827 3.644904 2.556495 45 H 4.109435 4.603037 3.785245 2.558526 3.022950 46 H 4.246891 7.426851 6.270548 2.645875 3.063030 47 H 4.426081 8.601689 6.839898 3.874086 2.512167 48 H 3.062227 7.887436 5.749501 3.741718 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712200 2.456502 0.000000 39 H 6.302934 4.960188 4.306942 0.000000 40 H 4.764174 4.301302 4.959132 2.472258 0.000000 41 H 8.207849 8.804094 10.085930 7.324312 5.425803 42 H 11.096136 12.249495 13.922051 11.567582 9.485584 43 H 9.734725 11.177368 13.144230 11.543612 9.235713 44 H 6.030639 7.107263 9.061315 8.306251 6.113469 45 H 4.832599 5.528763 7.345089 6.678520 4.606655 46 H 5.807076 6.876322 8.453217 6.377325 4.041518 47 H 5.372206 6.965012 8.864989 7.545785 5.158446 48 H 6.702996 8.111937 9.924033 8.087224 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996111 4.538615 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390566 6.054324 4.766695 4.410516 47 H 4.896103 6.869987 5.981360 4.904995 4.824704 48 H 3.557334 5.128208 4.538723 4.413890 4.739011 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671744828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3592 3405. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000026 0.000000728 0.000000294 2 9 0.000000319 0.000001095 0.000000681 3 9 -0.000000450 0.000000344 -0.000000121 4 8 -0.000000163 -0.000000057 -0.000000085 5 7 0.000000677 -0.000000080 0.000000353 6 7 0.000000813 -0.000000677 0.000000180 7 7 0.000000990 -0.000000522 0.000000444 8 7 -0.000000225 0.000000078 -0.000000117 9 7 -0.000000381 -0.000002079 -0.000001120 10 6 0.000000942 -0.000000738 0.000000196 11 6 0.000000974 -0.000000110 0.000000418 12 6 0.000000464 0.000000147 0.000000396 13 6 0.000000050 0.000000322 0.000000128 14 6 -0.000000188 0.000000658 0.000000202 15 6 -0.000000634 0.000000808 -0.000000034 16 6 -0.000000124 0.000000492 0.000000074 17 6 -0.000000036 0.000000286 0.000000111 18 6 -0.000000158 -0.000000077 -0.000000042 19 6 -0.000000519 -0.000001629 -0.000001113 20 6 -0.000000186 -0.000000483 -0.000000294 21 6 -0.000000024 -0.000000640 -0.000000275 22 6 0.000000020 -0.000001085 -0.000000557 23 6 -0.000000275 -0.000001321 -0.000000705 24 6 -0.000000474 -0.000001160 -0.000000667 25 6 -0.000000355 -0.000000770 -0.000000553 26 6 -0.000000032 0.000000545 0.000000203 27 6 -0.000000225 0.000000355 0.000000015 28 6 -0.000000250 0.000000511 0.000000106 29 6 -0.000000123 0.000000910 0.000000315 30 6 0.000000076 0.000001102 0.000000515 31 6 0.000000147 0.000000896 0.000000505 32 1 0.000001017 -0.000001140 0.000000112 33 1 0.000000922 0.000000181 0.000000647 34 1 -0.000000175 -0.000000130 -0.000000161 35 1 -0.000000031 0.000000935 0.000000389 36 1 0.000000038 0.000000274 0.000000152 37 1 0.000000126 -0.000000432 -0.000000130 38 1 0.000000022 -0.000001154 -0.000000521 39 1 -0.000000646 -0.000001342 -0.000000961 40 1 -0.000000533 -0.000000618 -0.000000591 41 1 -0.000000341 0.000000058 -0.000000188 42 1 -0.000000156 0.000001044 0.000000360 43 1 0.000000193 0.000001393 0.000000727 44 1 0.000000652 0.000000465 0.000000569 45 1 0.000000528 0.000000050 0.000000359 46 1 -0.000000807 0.000000537 -0.000000242 47 1 -0.000000794 0.000001039 -0.000000013 48 1 -0.000000689 0.000000990 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000032 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= 1.82D-11 DEPred=-3.86D-12 R=-4.72D+00 Trust test=-4.72D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.09995145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 -0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 -0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 -0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 -0.00000 0.00000 0.00000 0.00000 2.14390 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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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=-7.983502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979449 6.699204 2 9 0 -1.993401 10.817129 2.790041 3 9 0 2.391262 9.345371 -0.041542 4 8 0 1.083787 8.428270 4.480476 5 7 0 1.110913 11.214486 5.090747 6 7 0 2.125430 10.941170 5.939222 7 7 0 2.681418 12.650975 4.565659 8 7 0 -0.489312 7.380101 6.492297 9 7 0 3.766263 4.199822 11.972365 10 6 0 3.039726 11.827379 5.584466 11 6 0 1.459920 12.231520 4.281599 12 6 0 -0.109711 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352516 8.344482 4.379647 15 6 0 -1.369696 7.119351 3.455900 16 6 0 -1.475287 7.895656 5.810215 17 6 0 -2.183641 7.277663 8.054278 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981161 4.681877 11.262225 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110554 6.362964 10.063670 22 6 0 0.820048 5.787117 10.912868 23 6 0 2.016337 5.273736 10.389947 24 6 0 2.265912 5.345690 9.012305 25 6 0 1.325493 5.920944 8.171953 26 6 0 0.071782 9.645977 2.730697 27 6 0 1.188315 9.284864 1.974578 28 6 0 1.302960 9.709542 0.659564 29 6 0 0.339079 10.493226 0.044144 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891986 10.436120 2.099959 32 1 0 3.997219 11.884352 6.085027 33 1 0 0.802061 12.631997 3.522969 34 1 0 0.898581 7.980670 5.330049 35 1 0 -2.210882 8.979387 4.143953 36 1 0 -2.733836 7.070018 8.960851 37 1 0 -1.020635 6.776385 10.485667 38 1 0 0.630878 5.739873 11.979840 39 1 0 3.190865 4.948650 8.607870 40 1 0 1.513989 5.969781 7.105391 41 1 0 1.960974 8.672122 2.421675 42 1 0 0.462188 10.806229 -0.986530 43 1 0 -1.566010 11.471822 0.357066 44 1 0 -0.941693 11.087879 4.836112 45 1 0 -0.251800 10.115164 6.146514 46 1 0 -0.489969 6.497023 3.635541 47 1 0 -2.265052 6.519391 3.637530 48 1 0 -1.371431 7.427333 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927364 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639043 4.246564 4.795749 0.000000 5 N 5.446975 3.884315 5.610105 2.852397 0.000000 6 N 5.938575 5.186279 6.195706 3.086686 1.350502 7 N 7.632992 5.326325 5.677808 4.515631 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384926 9 N 9.349230 12.699510 13.141585 9.011318 10.179050 10 C 7.218839 5.844808 6.183270 4.074117 2.083198 11 C 6.596138 4.018790 5.280796 3.826975 1.345691 12 C 4.088690 3.015402 5.833691 2.422628 1.446305 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715549 3.808667 5.597505 2.963546 5.059277 16 C 1.737234 4.233781 7.162048 2.932703 4.268571 17 C 1.714640 6.346353 9.526146 4.977152 5.927494 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582983 12.242194 7.976692 9.179322 20 C 3.982868 7.642690 9.472004 4.748936 6.060296 21 C 4.699279 8.734436 10.829087 6.071572 7.054021 22 C 6.073835 9.959761 11.624499 6.958514 7.964799 23 C 6.764681 10.225741 11.204228 6.763326 8.012104 24 C 6.297185 9.316382 9.898753 5.606888 7.152301 25 C 4.981851 7.997041 8.962369 4.469017 6.128741 26 C 5.267950 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683708 29 C 7.844040 3.617364 2.352948 4.949714 5.155982 30 C 6.931756 2.343705 3.610220 4.799928 4.715112 31 C 5.611385 1.354436 4.068841 3.688089 3.682699 32 H 8.006534 6.919785 6.823516 4.796579 3.125392 33 H 6.777093 3.412555 5.102275 4.320591 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249603 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851015 37 H 4.423468 8.746230 11.360583 6.574164 7.303793 38 H 6.770124 10.822097 12.673286 7.979541 8.812572 39 H 7.122448 9.755142 9.735648 5.795076 7.480445 40 H 4.926393 7.377046 7.952538 3.622074 5.632778 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125424 43 H 7.374136 2.555514 4.510065 5.769501 5.444252 44 H 4.150800 2.316419 6.159255 3.361929 2.072212 45 H 3.497253 3.846016 6.772768 2.721229 2.044539 46 H 4.208532 4.651719 5.471336 2.630653 5.189885 47 H 3.463555 4.388917 6.572898 3.945770 5.962625 48 H 4.611348 3.467550 4.882063 3.365591 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452413 6.445741 0.000000 9 N 9.194396 11.289738 7.632512 0.000000 10 C 1.321800 1.358184 5.749482 9.975607 0.000000 11 C 2.203547 1.322380 5.676527 11.356728 2.087242 12 C 2.434907 3.603320 3.376461 10.049192 3.473856 13 C 3.298016 4.422621 2.970500 10.011735 4.295824 14 C 4.612068 5.903652 2.477587 10.051341 5.733581 15 C 5.743614 6.945643 3.172187 10.364936 6.792593 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038447 8.044361 2.306736 7.760533 7.354145 18 C 5.252662 7.378513 1.378669 6.862472 6.560189 19 C 8.261077 10.413471 6.486665 1.163211 9.126806 20 C 5.643301 7.882916 2.462904 5.393125 6.869464 21 C 6.555201 8.806947 3.732657 4.832392 7.736107 22 C 7.280483 9.532277 4.877856 3.510302 8.354855 23 C 7.206987 9.422755 5.089865 2.592215 8.190861 24 C 6.385372 8.562272 4.252121 3.510843 7.373002 25 C 5.552266 7.754819 2.871220 4.833503 6.672305 26 C 4.023634 4.382613 4.427037 11.345405 4.659528 27 C 4.397720 4.502639 5.181924 11.509093 4.787839 28 C 5.483443 5.080329 6.531409 12.822025 5.635268 29 C 6.176054 5.530509 7.208082 13.915278 6.306237 30 C 5.916400 5.428752 6.690540 13.790254 6.208795 31 C 4.909156 4.873856 5.366007 12.571996 5.434680 32 H 2.101058 2.151168 6.370488 9.683289 1.081943 33 H 3.232411 2.149312 6.169843 12.299608 3.147114 34 H 3.262026 5.057129 1.907289 8.163258 4.409807 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908583 8.932511 3.350790 7.717417 8.207708 37 H 6.921945 9.124829 4.073547 5.635898 8.125321 38 H 8.110256 10.341090 5.835950 3.493201 9.152108 39 H 6.645835 8.713485 4.891964 3.494517 7.515366 40 H 5.142812 7.242340 2.525491 5.647382 6.241197 41 H 4.189125 4.576787 4.923737 10.699356 4.595933 42 H 7.123947 6.257385 8.281096 14.916248 7.131931 43 H 6.713329 6.094530 7.452685 14.704771 6.976026 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767046 9.223700 3.752562 46 H 5.647805 6.985265 2.990130 9.638219 6.683543 47 H 6.642759 7.932547 3.470413 10.546404 7.752804 48 H 6.086719 6.954831 4.179225 11.326931 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392903 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214523 4.789560 4.817723 3.915582 4.672542 18 C 6.681031 4.387794 4.270128 3.670766 4.346688 19 C 10.394250 8.972032 8.928026 8.919939 9.263366 20 C 7.400219 5.369014 5.282798 4.933538 5.478284 21 C 8.386816 6.411883 6.528323 6.146299 6.769061 22 C 9.268953 7.492002 7.594912 7.344598 7.885189 23 C 9.275358 7.683396 7.629003 7.543365 7.934262 24 C 8.393084 6.839698 6.597907 6.599037 6.872929 25 C 7.414600 5.641205 5.342695 5.237065 5.562498 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588006 2.534612 3.622776 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715292 5.090102 4.354547 5.125932 5.093429 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643384 33 H 1.081055 2.858711 3.601440 4.874309 5.925394 34 H 4.414077 2.665862 1.923668 2.470437 3.065842 35 H 4.906129 2.736190 2.168900 1.093366 2.154239 36 H 8.131671 5.747479 5.877015 4.951739 5.671666 37 H 8.625666 6.564917 6.820671 6.312888 7.046779 38 H 10.104044 8.352754 8.556462 8.275311 8.863567 39 H 8.645981 7.296869 6.939042 7.074733 7.214808 40 H 6.869214 5.155164 4.627068 4.613646 4.791235 41 H 4.047183 3.828714 2.726225 3.862670 3.817601 42 H 5.547982 6.138404 5.438438 6.176504 6.056736 43 H 5.013517 5.081058 4.701134 5.099705 5.346523 44 H 2.717194 1.091096 2.189653 2.811292 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764115 2.486911 3.718374 1.402648 26 C 3.865292 6.247909 5.756145 10.290469 6.763031 27 C 4.872042 7.236139 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992564 8.553402 12.907274 9.546596 30 C 5.875443 8.224441 7.967941 12.730928 9.097447 31 C 4.534336 6.862808 6.616150 11.491723 7.770021 32 H 6.777429 7.956291 7.073807 8.928125 7.173426 33 H 5.731556 7.623389 7.225589 11.307032 8.092836 34 H 2.423436 4.173217 3.158107 7.099993 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216027 6.607627 2.940736 37 H 4.829009 2.741444 2.729871 4.583054 2.163398 38 H 6.866411 5.069158 4.648098 2.675473 3.408061 39 H 6.187462 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035271 2.687833 4.592446 2.152612 41 H 4.888046 7.130818 6.269246 9.752854 6.897615 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521812 8.787463 8.671935 13.627275 9.876284 44 H 3.379924 5.139725 5.008933 9.885372 6.130795 45 H 2.556606 3.927211 3.540226 8.132844 4.485807 46 H 2.766990 4.796161 4.187602 8.573786 5.083954 47 H 2.690427 4.482105 4.395359 9.435846 5.582045 48 H 3.436362 5.706854 5.403198 10.241520 6.526182 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036412 9.077369 9.031162 7.922454 6.712297 27 C 8.698159 9.605357 9.359124 8.136825 7.052818 28 C 10.081409 10.988579 10.717538 9.473055 8.413678 29 C 10.846756 11.853605 11.708625 10.518447 9.377636 30 C 10.332326 11.439329 11.457362 10.361737 9.131692 31 C 8.978971 10.109978 10.189821 9.146875 7.884995 32 H 7.949159 8.401115 8.133663 7.370243 6.859710 33 H 9.105735 10.072900 10.137744 9.239369 8.180786 34 H 5.103185 5.998809 5.846318 4.729876 3.535696 35 H 6.804418 8.074363 8.403194 7.546277 6.171289 36 H 2.932191 4.252799 5.275707 5.288992 4.291955 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394869 2.142709 1.084191 41 H 8.247637 9.040206 8.662878 7.388812 6.406131 42 H 11.923822 12.919567 12.745512 11.534626 10.415811 43 H 11.065122 12.224324 12.325103 11.275029 10.012267 44 H 7.095278 8.254016 8.567338 7.791152 6.554783 45 H 5.426146 6.526789 6.825730 6.107333 4.917493 46 H 6.440711 7.428297 7.307530 6.150613 4.920041 47 H 6.779499 7.936284 8.091791 7.127090 5.814735 48 H 7.831961 8.934997 8.935010 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616322 6.436185 7.197881 7.207479 33 H 3.174479 3.708100 4.121981 4.109856 3.623783 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302183 8.312450 9.600737 10.033384 9.220695 37 H 8.340713 9.143882 10.514504 11.166428 10.527507 38 H 10.055689 10.629345 12.014933 12.850694 12.390309 39 H 8.144613 8.173954 9.455466 10.593035 10.578327 40 H 5.893414 6.117277 7.455134 8.467772 8.313755 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324187 3.653422 4.731946 5.436459 5.219784 47 H 4.007328 4.726415 5.637025 5.956952 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842906 31 32 33 34 35 31 C 0.000000 32 H 6.471667 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040861 4.990962 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860972 8.761009 8.544514 5.215981 5.207847 37 H 9.150427 8.404512 9.278446 5.631527 6.818156 38 H 11.044723 9.156184 10.910973 7.022290 8.942661 39 H 9.441128 7.424210 9.518215 5.019145 8.084075 40 H 7.126798 6.495362 7.597743 2.752134 5.630498 41 H 3.369654 5.280612 4.270427 3.172605 4.523830 42 H 3.390749 7.979079 4.876938 6.933497 6.066672 43 H 2.136507 7.995576 4.120280 6.556898 4.579148 44 H 2.813146 5.156260 2.673821 3.644905 2.556494 45 H 4.109436 4.603039 3.785242 2.558526 3.022953 46 H 4.246894 7.426853 6.270559 2.645871 3.063030 47 H 4.426082 8.601691 6.839902 3.874084 2.512167 48 H 3.062229 7.887435 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712206 2.456503 0.000000 39 H 6.302926 4.960188 4.306942 0.000000 40 H 4.764165 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804078 10.085919 7.324335 5.425831 42 H 11.096135 12.249478 13.922039 11.567602 9.485604 43 H 9.734721 11.177348 13.144217 11.543630 9.235731 44 H 6.030626 7.107228 9.061291 8.306282 6.113503 45 H 4.832588 5.528725 7.345065 6.678553 4.606696 46 H 5.807080 6.876327 8.453218 6.377307 4.041496 47 H 5.372215 6.965027 8.864998 7.545762 5.158418 48 H 6.703000 8.111940 9.924034 8.087212 5.702656 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494516 6.390570 6.054327 4.766694 4.410516 47 H 4.896105 6.869988 5.981361 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669486679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000720 0.000000357 2 9 0.000000325 0.000001110 0.000000657 3 9 -0.000000444 0.000000330 -0.000000116 4 8 -0.000000141 -0.000000034 -0.000000128 5 7 0.000000791 -0.000000208 0.000000342 6 7 0.000000649 -0.000000512 0.000000233 7 7 0.000001095 -0.000000519 0.000000329 8 7 -0.000000107 0.000000015 -0.000000032 9 7 -0.000000399 -0.000002072 -0.000001138 10 6 0.000000960 -0.000000830 0.000000218 11 6 0.000000789 -0.000000114 0.000000521 12 6 0.000000560 0.000000230 0.000000332 13 6 0.000000022 0.000000302 0.000000205 14 6 -0.000000174 0.000000620 0.000000149 15 6 -0.000000677 0.000000846 -0.000000013 16 6 -0.000000262 0.000000457 0.000000145 17 6 -0.000000002 0.000000284 0.000000063 18 6 -0.000000111 -0.000000042 -0.000000100 19 6 -0.000000327 -0.000001725 -0.000000939 20 6 -0.000000203 -0.000000458 -0.000000403 21 6 -0.000000046 -0.000000651 -0.000000316 22 6 -0.000000184 -0.000001020 -0.000000491 23 6 -0.000000269 -0.000001323 -0.000000752 24 6 -0.000000451 -0.000001123 -0.000000829 25 6 -0.000000437 -0.000000698 -0.000000564 26 6 0.000000009 0.000000510 0.000000218 27 6 -0.000000210 0.000000323 0.000000035 28 6 -0.000000290 0.000000562 0.000000038 29 6 -0.000000092 0.000000888 0.000000341 30 6 0.000000070 0.000001091 0.000000570 31 6 0.000000075 0.000000936 0.000000422 32 1 0.000001046 -0.000001146 0.000000112 33 1 0.000000942 0.000000202 0.000000639 34 1 -0.000000168 -0.000000140 -0.000000170 35 1 -0.000000029 0.000000949 0.000000399 36 1 -0.000000003 0.000000287 0.000000125 37 1 0.000000133 -0.000000482 -0.000000118 38 1 0.000000015 -0.000001183 -0.000000495 39 1 -0.000000606 -0.000001324 -0.000000956 40 1 -0.000000499 -0.000000607 -0.000000556 41 1 -0.000000340 0.000000041 -0.000000161 42 1 -0.000000157 0.000001043 0.000000369 43 1 0.000000205 0.000001390 0.000000728 44 1 0.000000644 0.000000458 0.000000626 45 1 0.000000537 0.000000055 0.000000324 46 1 -0.000000782 0.000000538 -0.000000228 47 1 -0.000000784 0.000001037 -0.000000016 48 1 -0.000000688 0.000000989 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000027 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= 9.09D-13 DEPred=-7.98D-12 R=-1.14D-01 Trust test=-1.14D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.52988316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 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 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.601181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125432 10.941166 5.939227 7 7 0 2.681434 12.650957 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039734 11.827366 5.584467 11 6 0 1.459934 12.231509 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379649 15 6 0 -1.369704 7.119356 3.455901 16 6 0 -1.475290 7.895658 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110568 6.362938 10.063666 22 6 0 0.820036 5.787094 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345724 9.012310 25 6 0 1.325506 5.920975 8.171958 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188310 9.284860 1.974576 28 6 0 1.302955 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884336 6.085030 33 1 0 0.802080 12.631984 3.522959 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070010 8.960848 37 1 0 -1.020661 6.776334 10.485662 38 1 0 0.630856 5.739829 11.979834 39 1 0 3.190891 4.948708 8.607877 40 1 0 1.514012 5.969832 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986531 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489978 6.497027 3.635540 47 1 0 -2.265060 6.519397 3.637533 48 1 0 -1.371442 7.427339 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446983 3.884318 5.610105 2.852395 0.000000 6 N 5.938580 5.186282 6.195714 3.086688 1.350502 7 N 7.633001 5.326328 5.677801 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011316 10.179039 10 C 7.218845 5.844811 6.183274 4.074114 2.083198 11 C 6.596148 4.018793 5.280787 3.826967 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737234 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346358 9.526145 4.977154 5.927500 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242191 7.976690 9.179312 20 C 3.982868 7.642691 9.472002 4.748935 6.060294 21 C 4.699279 8.734445 10.829093 6.071581 7.054037 22 C 6.073834 9.959768 11.624504 6.958521 7.964811 23 C 6.764682 10.225740 11.204226 6.763324 8.012096 24 C 6.297186 9.316374 9.898742 5.606877 7.152274 25 C 4.981852 7.997033 8.962358 4.469004 6.128713 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931759 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682701 32 H 8.006539 6.919789 6.823522 4.796577 3.125392 33 H 6.777106 3.412558 5.102258 4.320581 2.136037 34 H 4.099455 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746248 11.360596 6.574180 7.303828 38 H 6.770122 10.822108 12.673296 7.979552 8.812594 39 H 7.122450 9.755127 9.735630 5.795058 7.480402 40 H 4.926396 7.377031 7.952519 3.622048 5.632731 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150811 2.316420 6.159255 3.361929 2.072212 45 H 3.497261 3.846016 6.772768 2.721229 2.044538 46 H 4.208528 4.651718 5.471331 2.630653 5.189883 47 H 3.463547 4.388917 6.572896 3.945770 5.962625 48 H 4.611343 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194381 11.289717 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975586 0.000000 11 C 2.203547 1.322380 5.676522 11.356713 2.087242 12 C 2.434906 3.603320 3.376460 10.049186 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172190 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991222 17 C 6.038449 8.044367 2.306736 7.760535 7.354149 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261063 10.413453 6.486665 1.163211 9.126787 20 C 5.643295 7.882910 2.462904 5.393125 6.869457 21 C 6.555217 8.806964 3.732660 4.832392 7.736123 22 C 7.280493 9.532288 4.877857 3.510303 8.354865 23 C 7.206975 9.422740 5.089866 2.592215 8.190845 24 C 6.385338 8.562233 4.252119 3.510843 7.372962 25 C 5.552233 7.754782 2.871217 4.833503 6.672267 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509090 4.787841 28 C 5.483451 5.080324 6.531408 12.822022 5.635271 29 C 6.176061 5.530507 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208799 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683264 1.081943 33 H 3.232411 2.149312 6.169839 12.299595 3.147114 34 H 3.262024 5.057120 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908586 8.932520 3.350790 7.717420 8.207713 37 H 6.921979 9.124868 4.073551 5.635897 8.125358 38 H 8.110277 10.341115 5.835952 3.493201 9.152132 39 H 6.645784 8.713424 4.891961 3.494518 7.515304 40 H 5.142757 7.242280 2.525486 5.647382 6.241135 41 H 4.189132 4.576779 4.923735 10.699352 4.595934 42 H 7.123954 6.257383 8.281095 14.916245 7.131935 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262762 3.955169 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985258 2.990134 9.638226 6.683540 47 H 6.642760 7.932544 3.470415 10.546410 7.752802 48 H 6.086722 6.954827 4.179228 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214531 4.789567 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394237 8.972028 8.928024 8.919940 9.263371 20 C 7.400215 5.369014 5.282798 4.933538 5.478286 21 C 8.386833 6.411898 6.528332 6.146302 6.769059 22 C 9.268965 7.492012 7.594919 7.344600 7.885189 23 C 9.275347 7.683392 7.629001 7.543365 7.934267 24 C 8.393052 6.839680 6.597897 6.599036 6.872937 25 C 7.414570 5.641187 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752179 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634137 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643384 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747486 5.877017 4.951739 5.671662 37 H 8.625703 6.564946 6.820688 6.312893 7.046775 38 H 10.104068 8.352772 8.556473 8.275314 8.863564 39 H 8.645931 7.296840 6.939025 7.074730 7.214818 40 H 6.869162 5.155131 4.627047 4.613642 4.791248 41 H 4.047174 3.828713 2.726224 3.862669 3.817600 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091291 4.227324 2.788577 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424896 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956293 7.073803 8.928102 7.173416 33 H 5.731557 7.623399 7.225591 11.307020 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675957 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897613 42 H 7.643363 10.059195 9.629652 13.924253 10.616625 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139733 5.008937 9.885368 6.130797 45 H 2.556608 3.927219 3.540230 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573793 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582046 48 H 3.436361 5.706851 5.403199 10.241526 6.526184 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922444 6.712287 27 C 8.698166 9.605363 9.359122 8.136814 7.052807 28 C 10.081416 10.988584 10.717536 9.473044 8.413667 29 C 10.846764 11.853610 11.708623 10.518437 9.377626 30 C 10.332334 11.439336 11.457360 10.361728 9.131682 31 C 8.978980 10.109985 10.189820 9.146866 7.884985 32 H 7.949174 8.401124 8.133643 7.370197 6.859668 33 H 9.105752 10.072912 10.137735 9.239340 8.180759 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247644 9.040211 8.662875 7.388800 6.406119 42 H 11.923830 12.919573 12.745510 11.534616 10.415801 43 H 11.065131 12.224330 12.325102 11.275020 10.012259 44 H 7.095294 8.254027 8.567335 7.791137 6.554768 45 H 5.426163 6.526801 6.825727 6.107315 4.917474 46 H 6.440710 7.428298 7.307536 6.150623 4.920051 47 H 6.779492 7.936281 8.091795 7.127102 5.814747 48 H 7.831961 8.934998 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627694 5.616326 6.436190 7.197887 7.207485 33 H 3.174470 3.708086 4.121967 4.109845 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033386 9.220698 37 H 8.340729 9.143896 10.514519 11.166443 10.527523 38 H 10.055700 10.629355 12.014943 12.850705 12.390320 39 H 8.144596 8.173936 9.455448 10.593018 10.578311 40 H 5.893394 6.117256 7.455115 8.467754 8.313738 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842904 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761012 8.544526 5.215983 5.207847 37 H 9.150443 8.404549 9.278484 5.631541 6.818161 38 H 11.044734 9.156208 10.910998 7.022300 8.942664 39 H 9.441112 7.424141 9.518169 5.019129 8.084070 40 H 7.126780 6.495296 7.597697 2.752108 5.630493 41 H 3.369654 5.280615 4.270411 3.172604 4.523829 42 H 3.390749 7.979086 4.876927 6.933497 6.066673 43 H 2.136507 7.995582 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673826 3.644904 2.556495 45 H 4.109436 4.603038 3.785245 2.558526 3.022951 46 H 4.246892 7.426851 6.270550 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874086 2.512167 48 H 3.062227 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302932 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804091 10.085928 7.324315 5.425808 42 H 11.096136 12.249492 13.922049 11.567585 9.485587 43 H 9.734724 11.177364 13.144228 11.543615 9.235716 44 H 6.030635 7.107257 9.061310 8.306256 6.113475 45 H 4.832596 5.528757 7.345085 6.678525 4.606662 46 H 5.807077 6.876323 8.453216 6.377321 4.041513 47 H 5.372208 6.965014 8.864990 7.545780 5.158440 48 H 6.702997 8.111937 9.924033 8.087221 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671623513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000012 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3333. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3333. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3298 3015. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000062 0.000000717 0.000000289 2 9 0.000000316 0.000001097 0.000000682 3 9 -0.000000457 0.000000347 -0.000000119 4 8 -0.000000153 -0.000000059 -0.000000093 5 7 0.000000552 -0.000000066 0.000000291 6 7 0.000000925 -0.000000709 0.000000262 7 7 0.000000921 -0.000000583 0.000000470 8 7 -0.000000207 0.000000083 -0.000000154 9 7 -0.000000442 -0.000002040 -0.000001175 10 6 0.000000942 -0.000000681 0.000000146 11 6 0.000001132 -0.000000035 0.000000415 12 6 0.000000410 0.000000085 0.000000395 13 6 0.000000053 0.000000331 0.000000128 14 6 -0.000000191 0.000000664 0.000000225 15 6 -0.000000627 0.000000801 -0.000000031 16 6 -0.000000167 0.000000506 0.000000047 17 6 -0.000000050 0.000000287 0.000000112 18 6 -0.000000182 -0.000000085 0.000000012 19 6 -0.000000265 -0.000001788 -0.000000884 20 6 -0.000000183 -0.000000485 -0.000000282 21 6 -0.000000030 -0.000000635 -0.000000311 22 6 -0.000000105 -0.000001030 -0.000000517 23 6 -0.000000385 -0.000001253 -0.000000793 24 6 -0.000000453 -0.000001150 -0.000000811 25 6 -0.000000383 -0.000000756 -0.000000551 26 6 -0.000000031 0.000000546 0.000000209 27 6 -0.000000219 0.000000355 0.000000005 28 6 -0.000000245 0.000000507 0.000000108 29 6 -0.000000124 0.000000910 0.000000317 30 6 0.000000082 0.000001102 0.000000503 31 6 0.000000138 0.000000904 0.000000511 32 1 0.000000994 -0.000001147 0.000000106 33 1 0.000000908 0.000000169 0.000000648 34 1 -0.000000172 -0.000000134 -0.000000152 35 1 -0.000000029 0.000000932 0.000000390 36 1 0.000000046 0.000000277 0.000000147 37 1 0.000000137 -0.000000437 -0.000000128 38 1 0.000000040 -0.000001166 -0.000000496 39 1 -0.000000619 -0.000001354 -0.000000947 40 1 -0.000000528 -0.000000618 -0.000000591 41 1 -0.000000338 0.000000057 -0.000000187 42 1 -0.000000156 0.000001043 0.000000362 43 1 0.000000194 0.000001392 0.000000728 44 1 0.000000652 0.000000480 0.000000562 45 1 0.000000533 0.000000049 0.000000372 46 1 -0.000000811 0.000000538 -0.000000244 47 1 -0.000000794 0.000001041 -0.000000012 48 1 -0.000000690 0.000000992 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000033 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= -6.82D-12 DEPred=-5.60D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.02823749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 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-0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-7.314957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979451 6.699205 2 9 0 -1.993401 10.817128 2.790041 3 9 0 2.391263 9.345372 -0.041541 4 8 0 1.083788 8.428270 4.480477 5 7 0 1.110912 11.214487 5.090747 6 7 0 2.125430 10.941172 5.939221 7 7 0 2.681414 12.650979 4.565658 8 7 0 -0.489312 7.380100 6.492297 9 7 0 3.766262 4.199818 11.972364 10 6 0 3.039724 11.827382 5.584464 11 6 0 1.459917 12.231522 4.281599 12 6 0 -0.109712 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344481 4.379647 15 6 0 -1.369694 7.119350 3.455900 16 6 0 -1.475287 7.895656 5.810215 17 6 0 -2.183641 7.277665 8.054279 18 6 0 -0.864019 7.030415 7.772158 19 6 0 2.981160 4.681874 11.262225 20 6 0 0.123651 6.433701 8.681931 21 6 0 -0.110552 6.362967 10.063670 22 6 0 0.820050 5.787120 10.912869 23 6 0 2.016336 5.273735 10.389947 24 6 0 2.265909 5.345684 9.012304 25 6 0 1.325491 5.920939 8.171953 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188316 9.284864 1.974578 28 6 0 1.302961 9.709543 0.659565 29 6 0 0.339080 10.493226 0.044145 30 6 0 -0.779463 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997218 11.884356 6.085024 33 1 0 0.802056 12.631998 3.522970 34 1 0 0.898582 7.980670 5.330049 35 1 0 -2.210882 8.979386 4.143952 36 1 0 -2.733835 7.070021 8.960851 37 1 0 -1.020631 6.776393 10.485668 38 1 0 0.630882 5.739878 11.979841 39 1 0 3.190860 4.948641 8.607869 40 1 0 1.513985 5.969774 7.105390 41 1 0 1.960975 8.672122 2.421676 42 1 0 0.462189 10.806229 -0.986529 43 1 0 -1.566010 11.471821 0.357066 44 1 0 -0.941694 11.087877 4.836113 45 1 0 -0.251799 10.115163 6.146514 46 1 0 -0.489967 6.497023 3.635542 47 1 0 -2.265050 6.519389 3.637530 48 1 0 -1.371429 7.427332 2.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927363 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639042 4.246564 4.795749 0.000000 5 N 5.446974 3.884314 5.610104 2.852398 0.000000 6 N 5.938575 5.186279 6.195704 3.086686 1.350502 7 N 7.632990 5.326323 5.677807 4.515632 2.192191 8 N 2.556053 5.270877 7.406149 2.760566 4.384927 9 N 9.349230 12.699511 13.141585 9.011318 10.179053 10 C 7.218839 5.844806 6.183268 4.074118 2.083198 11 C 6.596136 4.018788 5.280796 3.826977 1.345691 12 C 4.088688 3.015402 5.833691 2.422628 1.446306 13 C 4.036800 2.886246 4.882663 1.404072 2.500604 14 C 2.848724 3.008582 5.879164 2.439828 3.848516 15 C 3.715550 3.808667 5.597506 2.963546 5.059277 16 C 1.737234 4.233780 7.162049 2.932703 4.268572 17 C 1.714640 6.346353 9.526146 4.977152 5.927493 18 C 2.543228 6.358945 8.775521 4.072237 5.347595 19 C 8.188872 11.582984 12.242194 7.976692 9.179325 20 C 3.982868 7.642690 9.472004 4.748935 6.060298 21 C 4.699280 8.734435 10.829086 6.071571 7.054019 22 C 6.073835 9.959760 11.624498 6.958513 7.964799 23 C 6.764681 10.225741 11.204228 6.763326 8.012107 24 C 6.297184 9.316383 9.898754 5.606890 7.152306 25 C 4.981851 7.997042 8.962371 4.469018 6.128746 26 C 5.267949 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155980 30 C 6.931756 2.343705 3.610220 4.799928 4.715111 31 C 5.611385 1.354436 4.068841 3.688089 3.682698 32 H 8.006534 6.919784 6.823513 4.796580 3.125392 33 H 6.777090 3.412553 5.102276 4.320593 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257270 10.605985 6.040931 6.851014 37 H 4.423468 8.746228 11.360581 6.574162 7.303789 38 H 6.770124 10.822095 12.673285 7.979539 8.812570 39 H 7.122448 9.755144 9.735650 5.795079 7.480452 40 H 4.926393 7.377048 7.952541 3.622078 5.632786 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125422 43 H 7.374135 2.555514 4.510065 5.769501 5.444250 44 H 4.150797 2.316420 6.159256 3.361929 2.072212 45 H 3.497251 3.846017 6.772768 2.721228 2.044539 46 H 4.208534 4.651720 5.471336 2.630653 5.189885 47 H 3.463557 4.388917 6.572898 3.945770 5.962625 48 H 4.611349 3.467551 4.882063 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452416 6.445743 0.000000 9 N 9.194401 11.289743 7.632513 0.000000 10 C 1.321800 1.358184 5.749485 9.975613 0.000000 11 C 2.203547 1.322380 5.676528 11.356732 2.087242 12 C 2.434907 3.603320 3.376462 10.049193 3.473856 13 C 3.298016 4.422621 2.970500 10.011736 4.295824 14 C 4.612069 5.903652 2.477587 10.051341 5.733582 15 C 5.743614 6.945643 3.172186 10.364935 6.792594 16 C 4.717730 6.437405 1.305059 8.894107 5.991224 17 C 6.038447 8.044361 2.306736 7.760534 7.354145 18 C 5.252664 7.378514 1.378669 6.862472 6.560191 19 C 8.261081 10.413476 6.486665 1.163211 9.126811 20 C 5.643304 7.882918 2.462904 5.393125 6.869468 21 C 6.555201 8.806946 3.732657 4.832392 7.736107 22 C 7.280484 9.532278 4.877855 3.510303 8.354856 23 C 7.206990 9.422760 5.089865 2.592215 8.190866 24 C 6.385379 8.562280 4.252121 3.510843 7.373011 25 C 5.552273 7.754826 2.871220 4.833503 6.672313 26 C 4.023633 4.382612 4.427037 11.345406 4.659527 27 C 4.397719 4.502639 5.181925 11.509093 4.787837 28 C 5.483442 5.080328 6.531409 12.822026 5.635266 29 C 6.176052 5.530506 7.208082 13.915278 6.306234 30 C 5.916398 5.428749 6.690540 13.790254 6.208793 31 C 4.909155 4.873854 5.366007 12.571997 5.434679 32 H 2.101058 2.151168 6.370491 9.683297 1.081943 33 H 3.232411 2.149312 6.169843 12.299611 3.147114 34 H 3.262027 5.057131 1.907289 8.163258 4.409809 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908583 8.932510 3.350790 7.717418 8.207708 37 H 6.921942 9.124825 4.073546 5.635898 8.125318 38 H 8.110254 10.341088 5.835949 3.493201 9.152107 39 H 6.645845 8.713496 4.891964 3.494518 7.515377 40 H 5.142822 7.242350 2.525491 5.647383 6.241208 41 H 4.189124 4.576788 4.923737 10.699356 4.595933 42 H 7.123945 6.257383 8.281096 14.916249 7.131928 43 H 6.713327 6.094527 7.452685 14.704771 6.976023 44 H 3.262763 3.955167 4.085977 10.978902 4.118081 45 H 2.525169 4.187267 2.767047 9.223700 3.752562 46 H 5.647805 6.985266 2.990129 9.638218 6.683543 47 H 6.642760 7.932548 3.470412 10.546402 7.752804 48 H 6.086719 6.954830 4.179225 11.326929 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901083 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969527 2.522581 1.504341 2.481250 17 C 7.214522 4.789559 4.817722 3.915582 4.672543 18 C 6.681032 4.387794 4.270128 3.670766 4.346688 19 C 10.394254 8.972033 8.928027 8.919939 9.263365 20 C 7.400220 5.369014 5.282798 4.933537 5.478284 21 C 8.386814 6.411881 6.528322 6.146299 6.769061 22 C 9.268953 7.492000 7.594911 7.344598 7.885188 23 C 9.275361 7.683396 7.629003 7.543364 7.934261 24 C 8.393090 6.839700 6.597908 6.599037 6.872928 25 C 7.414606 5.641208 5.342697 5.237065 5.562496 26 C 3.319225 2.518462 1.525002 2.538022 2.997936 27 C 3.752186 3.588006 2.534612 3.622776 3.664312 28 C 4.416350 4.729798 3.809706 4.770111 4.655285 29 C 4.715291 5.090102 4.354547 5.125932 5.093430 30 C 4.372145 4.400193 3.851721 4.424444 4.634139 31 C 3.676203 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601440 4.874308 5.925394 34 H 4.414079 2.665862 1.923668 2.470437 3.065841 35 H 4.906128 2.736190 2.168900 1.093366 2.154239 36 H 8.131670 5.747477 5.877014 4.951739 5.671667 37 H 8.625661 6.564913 6.820669 6.312887 7.046780 38 H 10.104042 8.352751 8.556461 8.275310 8.863567 39 H 8.645989 7.296873 6.939045 7.074733 7.214805 40 H 6.869222 5.155169 4.627071 4.613646 4.791233 41 H 4.047184 3.828713 2.726225 3.862670 3.817601 42 H 5.547981 6.138403 5.438438 6.176504 6.056736 43 H 5.013515 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189653 2.811291 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091298 4.227324 2.788577 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882942 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610917 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722660 3.028535 2.502845 3.717700 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327705 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944579 3.764670 2.452421 2.425324 25 C 4.161930 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290470 6.763031 27 C 4.872042 7.236138 6.550309 10.519610 7.365543 28 C 6.126830 8.529491 7.903322 11.853700 8.745300 29 C 6.579276 8.992563 8.553402 12.907274 9.546596 30 C 5.875443 8.224440 7.967941 12.730929 9.097447 31 C 4.534335 6.862808 6.616150 11.491724 7.770021 32 H 6.777431 7.956292 7.073810 8.928132 7.173430 33 H 5.731555 7.623387 7.225589 11.307035 8.092837 34 H 2.423436 4.173217 3.158107 7.099993 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607627 2.940736 37 H 4.829008 2.741445 2.729871 4.583054 2.163397 38 H 6.866411 5.069158 4.648098 2.675473 3.408062 39 H 6.187463 5.883543 4.634031 2.675957 3.408616 40 H 3.784475 4.035270 2.687833 4.592447 2.152612 41 H 4.888047 7.130818 6.269246 9.752855 6.897615 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521811 8.787462 8.671935 13.627275 9.876284 44 H 3.379923 5.139722 5.008931 9.885373 6.130794 45 H 2.556606 3.927209 3.540226 8.132844 4.485807 46 H 2.766990 4.796162 4.187602 8.573785 5.083953 47 H 2.690427 4.482106 4.395359 9.435844 5.582044 48 H 3.436362 5.706855 5.403198 10.241519 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036411 9.077368 9.031163 7.922455 6.712299 27 C 8.698158 9.605356 9.359124 8.136826 7.052819 28 C 10.081408 10.988578 10.717538 9.473056 8.413679 29 C 10.846755 11.853604 11.708625 10.518448 9.377637 30 C 10.332324 11.439328 11.457362 10.361738 9.131693 31 C 8.978970 10.109977 10.189821 9.146876 7.884996 32 H 7.949159 8.401117 8.133669 7.370253 6.859719 33 H 9.105733 10.072899 10.137746 9.239374 8.180791 34 H 5.103183 5.998808 5.846318 4.729877 3.535697 35 H 6.804417 8.074363 8.403194 7.546277 6.171289 36 H 2.932192 4.252799 5.275707 5.288991 4.291955 37 H 1.085010 2.132901 3.389737 3.875446 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247636 9.040205 8.662878 7.388813 6.406133 42 H 11.923821 12.919566 12.745512 11.534627 10.415812 43 H 11.065121 12.224323 12.325103 11.275030 10.012268 44 H 7.095275 8.254013 8.567338 7.791154 6.554785 45 H 5.426144 6.526787 6.825730 6.107335 4.917495 46 H 6.440711 7.428297 7.307529 6.150611 4.920039 47 H 6.779499 7.936285 8.091789 7.127088 5.814732 48 H 7.831961 8.934996 8.935009 7.822207 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627690 5.616320 6.436182 7.197878 7.207477 33 H 3.174479 3.708102 4.121982 4.109856 3.623782 34 H 3.195853 3.611655 4.996594 5.879351 5.635685 35 H 2.766259 4.044013 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340711 9.143879 10.514502 11.166426 10.527505 38 H 10.055688 10.629343 12.014931 12.850693 12.390308 39 H 8.144615 8.173956 9.455468 10.593037 10.578328 40 H 5.893416 6.117280 7.455137 8.467775 8.313757 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995693 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653422 4.731946 5.436459 5.219785 47 H 4.007328 4.726415 5.637025 5.956953 5.402402 48 H 2.666403 3.192201 3.926338 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471665 0.000000 33 H 3.117150 4.163190 0.000000 34 H 4.434957 5.040864 4.990963 0.000000 35 H 2.835395 7.123701 4.775457 3.474625 0.000000 36 H 7.860972 8.761009 8.544512 5.215981 5.207847 37 H 9.150425 8.404509 9.278442 5.631525 6.818155 38 H 11.044721 9.156183 10.910971 7.022289 8.942661 39 H 9.441130 7.424224 9.518222 5.019147 8.084075 40 H 7.126800 6.495374 7.597751 2.752137 5.630498 41 H 3.369654 5.280611 4.270428 3.172605 4.523830 42 H 3.390749 7.979076 4.876938 6.933497 6.066671 43 H 2.136507 7.995573 4.120278 6.556898 4.579148 44 H 2.813147 5.156260 2.673821 3.644905 2.556493 45 H 4.109436 4.603039 3.785242 2.558526 3.022954 46 H 4.246895 7.426854 6.270560 2.645870 3.063030 47 H 4.426082 8.601692 6.839901 3.874084 2.512167 48 H 3.062230 7.887435 5.749510 3.741714 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712207 2.456503 0.000000 39 H 6.302925 4.960189 4.306942 0.000000 40 H 4.764164 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804075 10.085917 7.324337 5.425834 42 H 11.096135 12.249476 13.922037 11.567603 9.485607 43 H 9.734720 11.177346 13.144215 11.543632 9.235733 44 H 6.030623 7.107223 9.061288 8.306285 6.113507 45 H 4.832586 5.528720 7.345062 6.678557 4.606701 46 H 5.807081 6.876328 8.453218 6.377304 4.041492 47 H 5.372216 6.965029 8.864999 7.545759 5.158414 48 H 6.703001 8.111940 9.924034 8.087209 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482284 5.996113 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494517 6.390571 6.054328 4.766694 4.410515 47 H 4.896105 6.869989 5.981361 4.904993 4.824704 48 H 3.557334 5.128210 4.538726 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669128991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1332 709. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000023 0.000000725 0.000000365 2 9 0.000000323 0.000001110 0.000000661 3 9 -0.000000444 0.000000329 -0.000000116 4 8 -0.000000142 -0.000000036 -0.000000122 5 7 0.000000811 -0.000000247 0.000000390 6 7 0.000000601 -0.000000475 0.000000157 7 7 0.000001173 -0.000000483 0.000000341 8 7 -0.000000119 0.000000020 -0.000000025 9 7 -0.000000399 -0.000002071 -0.000001138 10 6 0.000000953 -0.000000856 0.000000243 11 6 0.000000724 -0.000000174 0.000000540 12 6 0.000000594 0.000000264 0.000000340 13 6 0.000000020 0.000000315 0.000000212 14 6 -0.000000176 0.000000627 0.000000139 15 6 -0.000000675 0.000000843 -0.000000015 16 6 -0.000000201 0.000000428 0.000000189 17 6 -0.000000005 0.000000281 0.000000072 18 6 -0.000000107 -0.000000022 -0.000000170 19 6 -0.000000387 -0.000001690 -0.000000992 20 6 -0.000000190 -0.000000467 -0.000000385 21 6 -0.000000044 -0.000000652 -0.000000324 22 6 -0.000000134 -0.000001045 -0.000000496 23 6 -0.000000262 -0.000001326 -0.000000745 24 6 -0.000000451 -0.000001129 -0.000000779 25 6 -0.000000441 -0.000000697 -0.000000560 26 6 -0.000000008 0.000000513 0.000000221 27 6 -0.000000210 0.000000322 0.000000035 28 6 -0.000000290 0.000000565 0.000000030 29 6 -0.000000101 0.000000890 0.000000347 30 6 0.000000077 0.000001087 0.000000568 31 6 0.000000089 0.000000930 0.000000416 32 1 0.000001055 -0.000001142 0.000000112 33 1 0.000000925 0.000000217 0.000000613 34 1 -0.000000172 -0.000000138 -0.000000173 35 1 -0.000000032 0.000000950 0.000000396 36 1 -0.000000003 0.000000289 0.000000125 37 1 0.000000130 -0.000000483 -0.000000117 38 1 0.000000015 -0.000001186 -0.000000499 39 1 -0.000000610 -0.000001320 -0.000000953 40 1 -0.000000500 -0.000000605 -0.000000550 41 1 -0.000000337 0.000000039 -0.000000160 42 1 -0.000000157 0.000001041 0.000000371 43 1 0.000000206 0.000001389 0.000000729 44 1 0.000000645 0.000000453 0.000000624 45 1 0.000000538 0.000000055 0.000000307 46 1 -0.000000783 0.000000537 -0.000000227 47 1 -0.000000788 0.000001036 -0.000000015 48 1 -0.000000688 0.000000990 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000031 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= -3.18D-11 DEPred=-7.31D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.91897621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94743 -0.00000 0.00000 -0.00000 -0.00000 1.94743 A28 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14391 0.00000 0.00000 -0.00000 -0.00000 2.14390 A41 2.15702 -0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A78 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11247 D5 1.28182 0.00000 0.00000 -0.00000 -0.00000 1.28182 D6 -0.82099 -0.00000 0.00000 -0.00000 -0.00000 -0.82099 D7 -2.92021 0.00000 0.00000 -0.00000 -0.00000 -2.92021 D8 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D9 3.11645 -0.00000 0.00000 -0.00000 -0.00000 3.11645 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55476 -0.00000 0.00000 -0.00001 -0.00001 -1.55477 D15 2.58225 -0.00000 0.00000 -0.00001 -0.00001 2.58224 D16 0.54377 -0.00000 0.00000 -0.00001 -0.00001 0.54376 D17 1.55441 -0.00000 0.00000 -0.00001 -0.00001 1.55440 D18 -0.59176 -0.00000 0.00000 -0.00001 -0.00001 -0.59177 D19 -2.63024 -0.00000 0.00000 -0.00001 -0.00001 -2.63025 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D25 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12396 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 0.00000 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0.00000 -0.00000 -0.00000 3.13966 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 -0.00000 -0.00000 -3.11696 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01524 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13163 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13290 -0.00000 0.00000 0.00000 0.00000 -3.13290 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D102 0.01325 -0.00000 0.00000 0.00000 0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000020 0.000004 NO Predicted change in Energy=-7.118311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979445 6.699204 2 9 0 -1.993400 10.817135 2.790043 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125431 10.941166 5.939228 7 7 0 2.681434 12.650957 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039734 11.827366 5.584468 11 6 0 1.459934 12.231508 4.281594 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352520 8.344486 4.379649 15 6 0 -1.369704 7.119355 3.455901 16 6 0 -1.475290 7.895658 5.810217 17 6 0 -2.183645 7.277658 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262227 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110567 6.362938 10.063666 22 6 0 0.820036 5.787095 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345724 9.012310 25 6 0 1.325506 5.920974 8.171957 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974577 28 6 0 1.302955 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997227 11.884336 6.085031 33 1 0 0.802080 12.631984 3.522959 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070011 8.960848 37 1 0 -1.020660 6.776335 10.485662 38 1 0 0.630856 5.739829 11.979834 39 1 0 3.190891 4.948707 8.607877 40 1 0 1.514012 5.969831 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986530 43 1 0 -1.566010 11.471826 0.357067 44 1 0 -0.941688 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489977 6.497027 3.635540 47 1 0 -2.265060 6.519397 3.637533 48 1 0 -1.371441 7.427338 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446982 3.884318 5.610106 2.852395 0.000000 6 N 5.938579 5.186282 6.195715 3.086688 1.350502 7 N 7.633000 5.326329 5.677801 4.515622 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011315 10.179039 10 C 7.218844 5.844811 6.183274 4.074114 2.083198 11 C 6.596148 4.018793 5.280787 3.826967 1.345691 12 C 4.088698 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715544 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346357 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179312 20 C 3.982868 7.642691 9.472002 4.748935 6.060293 21 C 4.699279 8.734445 10.829093 6.071581 7.054037 22 C 6.073834 9.959768 11.624504 6.958520 7.964810 23 C 6.764682 10.225740 11.204225 6.763324 8.012096 24 C 6.297186 9.316374 9.898742 5.606877 7.152274 25 C 4.981852 7.997033 8.962358 4.469004 6.128714 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624381 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931759 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068841 3.688089 3.682701 32 H 8.006538 6.919789 6.823522 4.796577 3.125392 33 H 6.777105 3.412559 5.102258 4.320581 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257275 10.605984 6.040933 6.851022 37 H 4.423466 8.746247 11.360596 6.574180 7.303827 38 H 6.770122 10.822108 12.673295 7.979551 8.812593 39 H 7.122450 9.755128 9.735630 5.795058 7.480402 40 H 4.926396 7.377031 7.952519 3.622048 5.632732 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150810 2.316420 6.159255 3.361929 2.072212 45 H 3.497261 3.846016 6.772768 2.721229 2.044538 46 H 4.208529 4.651718 5.471331 2.630653 5.189883 47 H 3.463548 4.388917 6.572896 3.945770 5.962625 48 H 4.611344 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194381 11.289717 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975586 0.000000 11 C 2.203547 1.322380 5.676522 11.356713 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743616 6.945638 3.172189 10.364941 6.792592 16 C 4.717728 6.437404 1.305059 8.894107 5.991221 17 C 6.038449 8.044367 2.306736 7.760535 7.354148 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261063 10.413453 6.486665 1.163211 9.126786 20 C 5.643295 7.882909 2.462904 5.393126 6.869457 21 C 6.555216 8.806963 3.732660 4.832392 7.736122 22 C 7.280493 9.532287 4.877857 3.510303 8.354864 23 C 7.206975 9.422740 5.089866 2.592215 8.190845 24 C 6.385338 8.562233 4.252119 3.510844 7.372962 25 C 5.552233 7.754782 2.871217 4.833503 6.672267 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509090 4.787841 28 C 5.483451 5.080324 6.531408 12.822022 5.635272 29 C 6.176061 5.530507 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208800 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683264 1.081943 33 H 3.232411 2.149312 6.169839 12.299595 3.147114 34 H 3.262025 5.057119 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932519 3.350790 7.717420 8.207712 37 H 6.921978 9.124867 4.073551 5.635897 8.125357 38 H 8.110276 10.341114 5.835952 3.493201 9.152131 39 H 6.645785 8.713425 4.891961 3.494518 7.515304 40 H 5.142758 7.242280 2.525486 5.647382 6.241136 41 H 4.189132 4.576779 4.923735 10.699352 4.595934 42 H 7.123954 6.257383 8.281095 14.916245 7.131936 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262762 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985258 2.990133 9.638226 6.683540 47 H 6.642760 7.932544 3.470415 10.546410 7.752802 48 H 6.086723 6.954827 4.179227 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789567 4.817725 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394236 8.972028 8.928024 8.919940 9.263371 20 C 7.400215 5.369014 5.282797 4.933538 5.478286 21 C 8.386832 6.411897 6.528332 6.146302 6.769059 22 C 9.268964 7.492012 7.594918 7.344600 7.885188 23 C 9.275347 7.683392 7.629001 7.543365 7.934266 24 C 8.393052 6.839681 6.597897 6.599036 6.872937 25 C 7.414570 5.641187 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715288 5.090103 4.354547 5.125932 5.093427 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065844 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131681 5.747486 5.877017 4.951739 5.671662 37 H 8.625702 6.564946 6.820687 6.312893 7.046775 38 H 10.104067 8.352772 8.556473 8.275314 8.863564 39 H 8.645931 7.296841 6.939026 7.074730 7.214818 40 H 6.869163 5.155131 4.627047 4.613642 4.791248 41 H 4.047174 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346522 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091291 4.227324 2.788576 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740332 6.610918 5.699266 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486911 3.718375 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956292 7.073803 8.928101 7.173416 33 H 5.731557 7.623399 7.225591 11.307020 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634032 2.675958 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379928 5.139733 5.008937 9.885368 6.130797 45 H 2.556608 3.927218 3.540229 8.132839 4.485808 46 H 2.766990 4.796158 4.187603 8.573792 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582045 48 H 3.436361 5.706851 5.403199 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922444 6.712287 27 C 8.698166 9.605363 9.359122 8.136814 7.052807 28 C 10.081415 10.988584 10.717536 9.473044 8.413667 29 C 10.846763 11.853610 11.708623 10.518437 9.377626 30 C 10.332333 11.439336 11.457360 10.361728 9.131682 31 C 8.978980 10.109984 10.189819 9.146866 7.884985 32 H 7.949172 8.401123 8.133643 7.370197 6.859668 33 H 9.105752 10.072912 10.137735 9.239340 8.180759 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040211 8.662875 7.388800 6.406119 42 H 11.923829 12.919572 12.745510 11.534616 10.415801 43 H 11.065130 12.224330 12.325102 11.275020 10.012259 44 H 7.095293 8.254027 8.567335 7.791137 6.554768 45 H 5.426163 6.526801 6.825727 6.107315 4.917474 46 H 6.440710 7.428297 7.307536 6.150623 4.920051 47 H 6.779492 7.936281 8.091795 7.127102 5.814747 48 H 7.831961 8.934997 8.935014 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616326 6.436191 7.197887 7.207485 33 H 3.174470 3.708086 4.121966 4.109845 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033385 9.220698 37 H 8.340729 9.143896 10.514518 11.166443 10.527523 38 H 10.055700 10.629355 12.014943 12.850704 12.390320 39 H 8.144596 8.173936 9.455448 10.593018 10.578311 40 H 5.893394 6.117257 7.455115 8.467755 8.313738 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956951 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761011 8.544526 5.215982 5.207847 37 H 9.150443 8.404547 9.278483 5.631541 6.818161 38 H 11.044734 9.156206 10.910997 7.022300 8.942664 39 H 9.441112 7.424141 9.518170 5.019129 8.084070 40 H 7.126781 6.495296 7.597697 2.752108 5.630493 41 H 3.369654 5.280616 4.270411 3.172604 4.523829 42 H 3.390749 7.979087 4.876927 6.933497 6.066673 43 H 2.136507 7.995582 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109436 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426851 6.270549 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062228 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302933 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804090 10.085928 7.324316 5.425808 42 H 11.096136 12.249492 13.922049 11.567585 9.485587 43 H 9.734724 11.177364 13.144227 11.543615 9.235716 44 H 6.030635 7.107257 9.061310 8.306257 6.113475 45 H 4.832596 5.528756 7.345085 6.678526 4.606663 46 H 5.807077 6.876323 8.453216 6.377321 4.041513 47 H 5.372208 6.965014 8.864990 7.545780 5.158440 48 H 6.702997 8.111937 9.924033 8.087221 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566527 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128208 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671721458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2423 1733. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000019 0.000000728 0.000000283 2 9 0.000000312 0.000001098 0.000000682 3 9 -0.000000455 0.000000347 -0.000000121 4 8 -0.000000163 -0.000000057 -0.000000089 5 7 0.000000653 -0.000000091 0.000000368 6 7 0.000000817 -0.000000667 0.000000136 7 7 0.000001009 -0.000000496 0.000000447 8 7 -0.000000262 0.000000097 -0.000000151 9 7 -0.000000387 -0.000002072 -0.000001126 10 6 0.000000943 -0.000000747 0.000000217 11 6 0.000000999 -0.000000139 0.000000437 12 6 0.000000452 0.000000141 0.000000411 13 6 0.000000048 0.000000340 0.000000116 14 6 -0.000000200 0.000000676 0.000000209 15 6 -0.000000622 0.000000797 -0.000000031 16 6 -0.000000069 0.000000473 0.000000071 17 6 -0.000000065 0.000000281 0.000000143 18 6 -0.000000161 -0.000000060 -0.000000075 19 6 -0.000000546 -0.000001620 -0.000001135 20 6 -0.000000184 -0.000000494 -0.000000267 21 6 -0.000000026 -0.000000643 -0.000000252 22 6 0.000000060 -0.000001105 -0.000000567 23 6 -0.000000276 -0.000001319 -0.000000698 24 6 -0.000000473 -0.000001166 -0.000000633 25 6 -0.000000330 -0.000000783 -0.000000557 26 6 -0.000000037 0.000000544 0.000000214 27 6 -0.000000230 0.000000359 0.000000014 28 6 -0.000000239 0.000000500 0.000000114 29 6 -0.000000131 0.000000916 0.000000315 30 6 0.000000079 0.000001103 0.000000502 31 6 0.000000159 0.000000890 0.000000517 32 1 0.000001012 -0.000001133 0.000000102 33 1 0.000000913 0.000000183 0.000000634 34 1 -0.000000167 -0.000000138 -0.000000154 35 1 -0.000000035 0.000000929 0.000000390 36 1 0.000000046 0.000000275 0.000000154 37 1 0.000000124 -0.000000423 -0.000000131 38 1 0.000000023 -0.000001150 -0.000000527 39 1 -0.000000653 -0.000001340 -0.000000960 40 1 -0.000000540 -0.000000614 -0.000000601 41 1 -0.000000335 0.000000057 -0.000000191 42 1 -0.000000156 0.000001043 0.000000361 43 1 0.000000193 0.000001392 0.000000728 44 1 0.000000652 0.000000468 0.000000559 45 1 0.000000528 0.000000048 0.000000359 46 1 -0.000000814 0.000000538 -0.000000244 47 1 -0.000000798 0.000001041 -0.000000010 48 1 -0.000000690 0.000000993 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000036 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= 2.00D-11 DEPred=-7.12D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.65510461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 -0.00000 0.00000 -0.00000 -0.00000 2.70043 R33 2.65172 0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64923 -0.00000 0.00000 -0.00000 -0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 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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 0.000023 0.000004 NO Predicted change in Energy=-9.920455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979451 6.699204 2 9 0 -1.993401 10.817127 2.790040 3 9 0 2.391265 9.345375 -0.041540 4 8 0 1.083788 8.428270 4.480477 5 7 0 1.110910 11.214487 5.090748 6 7 0 2.125428 10.941172 5.939222 7 7 0 2.681412 12.650980 4.565661 8 7 0 -0.489312 7.380099 6.492296 9 7 0 3.766262 4.199818 11.972363 10 6 0 3.039722 11.827383 5.584467 11 6 0 1.459915 12.231523 4.281601 12 6 0 -0.109713 10.439032 5.114134 13 6 0 -0.053202 9.196320 4.182530 14 6 0 -1.352515 8.344480 4.379647 15 6 0 -1.369693 7.119349 3.455899 16 6 0 -1.475287 7.895655 5.810215 17 6 0 -2.183640 7.277666 8.054279 18 6 0 -0.864019 7.030415 7.772157 19 6 0 2.981160 4.681874 11.262224 20 6 0 0.123651 6.433701 8.681930 21 6 0 -0.110548 6.362974 10.063671 22 6 0 0.820053 5.787126 10.912869 23 6 0 2.016337 5.273734 10.389946 24 6 0 2.265907 5.345678 9.012303 25 6 0 1.325488 5.920933 8.171951 26 6 0 0.071783 9.645977 2.730697 27 6 0 1.188317 9.284865 1.974579 28 6 0 1.302962 9.709544 0.659566 29 6 0 0.339081 10.493227 0.044145 30 6 0 -0.779462 10.860587 0.785691 31 6 0 -0.891985 10.436119 2.099959 32 1 0 3.997216 11.884357 6.085027 33 1 0 0.802055 12.632000 3.522972 34 1 0 0.898582 7.980669 5.330049 35 1 0 -2.210882 8.979385 4.143951 36 1 0 -2.733834 7.070022 8.960852 37 1 0 -1.020625 6.776404 10.485669 38 1 0 0.630887 5.739890 11.979842 39 1 0 3.190855 4.948629 8.607866 40 1 0 1.513980 5.969763 7.105388 41 1 0 1.960976 8.672124 2.421676 42 1 0 0.462190 10.806230 -0.986529 43 1 0 -1.566010 11.471821 0.357066 44 1 0 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6.346352 9.526146 4.977152 5.927490 18 C 2.543228 6.358945 8.775521 4.072236 5.347594 19 C 8.188872 11.582983 12.242193 7.976692 9.179324 20 C 3.982868 7.642690 9.472003 4.748935 6.060296 21 C 4.699280 8.734433 10.829084 6.071569 7.054014 22 C 6.073835 9.959758 11.624496 6.958511 7.964794 23 C 6.764681 10.225741 11.204228 6.763326 8.012106 24 C 6.297184 9.316384 9.898755 5.606892 7.152310 25 C 4.981850 7.997044 8.962372 4.469021 6.128750 26 C 5.267949 2.374889 3.627073 2.359808 3.018253 27 C 6.424965 3.624380 2.348506 2.650322 3.666053 28 C 7.595394 4.078195 1.344831 4.035971 4.683707 29 C 7.844040 3.617364 2.352948 4.949714 5.155981 30 C 6.931755 2.343705 3.610220 4.799928 4.715111 31 C 5.611384 1.354436 4.068841 3.688089 3.682699 32 H 8.006532 6.919784 6.823513 4.796580 3.125392 33 H 6.777089 3.412554 5.102278 4.320593 2.136037 34 H 4.099453 4.781287 5.739729 0.977968 3.249604 35 H 2.845803 2.292961 6.231536 3.357354 4.114172 36 H 2.448625 7.257269 10.605985 6.040930 6.851011 37 H 4.423468 8.746224 11.360578 6.574158 7.303780 38 H 6.770124 10.822093 12.673281 7.979536 8.812562 39 H 7.122447 9.755146 9.735653 5.795082 7.480459 40 H 4.926392 7.377052 7.952544 3.622083 5.632795 41 H 6.561017 4.513738 2.589565 2.251129 3.782878 42 H 8.877503 4.504722 2.597775 5.994099 6.125423 43 H 7.374135 2.555514 4.510065 5.769501 5.444251 44 H 4.150795 2.316420 6.159255 3.361929 2.072212 45 H 3.497249 3.846017 6.772768 2.721228 2.044539 46 H 4.208535 4.651720 5.471337 2.630653 5.189885 47 H 3.463558 4.388917 6.572899 3.945770 5.962625 48 H 4.611350 3.467551 4.882064 3.365590 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452415 6.445743 0.000000 9 N 9.194399 11.289742 7.632512 0.000000 10 C 1.321800 1.358184 5.749484 9.975611 0.000000 11 C 2.203547 1.322380 5.676528 11.356731 2.087242 12 C 2.434907 3.603320 3.376462 10.049193 3.473856 13 C 3.298016 4.422622 2.970500 10.011735 4.295824 14 C 4.612068 5.903653 2.477587 10.051341 5.733581 15 C 5.743613 6.945644 3.172186 10.364934 6.792594 16 C 4.717729 6.437405 1.305059 8.894106 5.991223 17 C 6.038445 8.044358 2.306736 7.760533 7.354142 18 C 5.252662 7.378512 1.378669 6.862472 6.560189 19 C 8.261080 10.413475 6.486665 1.163211 9.126810 20 C 5.643302 7.882917 2.462904 5.393125 6.869465 21 C 6.555194 8.806939 3.732657 4.832392 7.736100 22 C 7.280478 9.532271 4.877855 3.510302 8.354849 23 C 7.206989 9.422758 5.089865 2.592215 8.190864 24 C 6.385383 8.562284 4.252122 3.510843 7.373015 25 C 5.552277 7.754830 2.871221 4.833503 6.672318 26 C 4.023633 4.382613 4.427037 11.345405 4.659528 27 C 4.397718 4.502640 5.181924 11.509092 4.787838 28 C 5.483441 5.080329 6.531409 12.822025 5.635266 29 C 6.176052 5.530508 7.208082 13.915278 6.306235 30 C 5.916398 5.428751 6.690540 13.790254 6.208794 31 C 4.909155 4.873855 5.366007 12.571996 5.434679 32 H 2.101058 2.151168 6.370490 9.683295 1.081943 33 H 3.232411 2.149312 6.169844 12.299611 3.147114 34 H 3.262027 5.057131 1.907289 8.163257 4.409809 35 H 5.086766 6.131312 3.322083 10.947810 6.144511 36 H 6.908580 8.932507 3.350790 7.717417 8.207704 37 H 6.921930 9.124813 4.073545 5.635898 8.125305 38 H 8.110245 10.341078 5.835949 3.493201 9.152097 39 H 6.645853 8.713504 4.891964 3.494517 7.515386 40 H 5.142832 7.242360 2.525492 5.647382 6.241218 41 H 4.189123 4.576788 4.923737 10.699355 4.595933 42 H 7.123945 6.257384 8.281096 14.916248 7.131929 43 H 6.713328 6.094529 7.452685 14.704771 6.976024 44 H 3.262763 3.955167 4.085977 10.978903 4.118081 45 H 2.525169 4.187267 2.767047 9.223700 3.752562 46 H 5.647804 6.985267 2.990129 9.638217 6.683543 47 H 6.642759 7.932548 3.470412 10.546401 7.752804 48 H 6.086718 6.954831 4.179224 11.326928 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392904 1.554160 0.000000 14 C 4.798800 2.543851 1.566110 0.000000 15 C 5.901084 3.918876 2.564166 1.534454 0.000000 16 C 5.454523 2.969526 2.522581 1.504341 2.481250 17 C 7.214520 4.789557 4.817721 3.915582 4.672544 18 C 6.681030 4.387793 4.270127 3.670766 4.346688 19 C 10.394253 8.972033 8.928026 8.919938 9.263364 20 C 7.400219 5.369013 5.282797 4.933537 5.478284 21 C 8.386808 6.411877 6.528320 6.146298 6.769061 22 C 9.268947 7.491997 7.594909 7.344597 7.885189 23 C 9.275360 7.683396 7.629003 7.543364 7.934261 24 C 8.393094 6.839703 6.597910 6.599038 6.872926 25 C 7.414610 5.641211 5.342699 5.237066 5.562495 26 C 3.319226 2.518462 1.525002 2.538022 2.997936 27 C 3.752187 3.588006 2.534612 3.622776 3.664313 28 C 4.416351 4.729798 3.809706 4.770112 4.655285 29 C 4.715292 5.090102 4.354547 5.125932 5.093430 30 C 4.372147 4.400193 3.851721 4.424444 4.634139 31 C 3.676204 3.114035 2.564715 3.127942 3.614933 32 H 3.132214 4.460769 5.220242 6.637671 7.643385 33 H 1.081055 2.858711 3.601441 4.874309 5.925395 34 H 4.414079 2.665862 1.923668 2.470437 3.065841 35 H 4.906129 2.736190 2.168901 1.093366 2.154239 36 H 8.131667 5.747475 5.877014 4.951740 5.671668 37 H 8.625651 6.564906 6.820665 6.312886 7.046781 38 H 10.104034 8.352746 8.556457 8.275309 8.863567 39 H 8.645997 7.296878 6.939048 7.074734 7.214803 40 H 6.869231 5.155176 4.627076 4.613648 4.791230 41 H 4.047185 3.828713 2.726225 3.862670 3.817602 42 H 5.547982 6.138403 5.438438 6.176504 6.056736 43 H 5.013516 5.081058 4.701134 5.099705 5.346524 44 H 2.717194 1.091096 2.189652 2.811292 4.223433 45 H 3.299523 1.091279 2.177372 2.732894 4.178994 46 H 6.091299 4.227324 2.788578 2.170434 1.092466 47 H 6.849720 4.710567 3.515004 2.171271 1.092979 48 H 5.882943 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433002 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740331 6.610916 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229914 0.000000 21 C 4.722659 3.028536 2.502845 3.717699 1.403231 22 C 5.979261 4.406293 3.774379 2.452349 2.424896 23 C 6.327704 5.206812 4.270269 1.429004 2.800910 24 C 5.545474 4.944578 3.764669 2.452421 2.425324 25 C 4.161931 3.764114 2.486911 3.718374 1.402648 26 C 3.865292 6.247908 5.756145 10.290469 6.763031 27 C 4.872042 7.236138 6.550308 10.519609 7.365543 28 C 6.126830 8.529491 7.903322 11.853699 8.745299 29 C 6.579276 8.992563 8.553402 12.907273 9.546596 30 C 5.875443 8.224440 7.967940 12.730928 9.097447 31 C 4.534335 6.862807 6.616149 11.491723 7.770021 32 H 6.777430 7.956289 7.073807 8.928129 7.173427 33 H 5.731555 7.623386 7.225588 11.307034 8.092836 34 H 2.423435 4.173216 3.158106 7.099992 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702965 36 H 3.491722 1.080604 2.216026 6.607626 2.940735 37 H 4.829008 2.741446 2.729871 4.583054 2.163397 38 H 6.866411 5.069159 4.648098 2.675473 3.408061 39 H 6.187463 5.883542 4.634031 2.675957 3.408616 40 H 3.784475 4.035269 2.687832 4.592446 2.152612 41 H 4.888047 7.130818 6.269246 9.752854 6.897614 42 H 7.643362 10.059194 9.629651 13.924256 10.616625 43 H 6.521811 8.787462 8.671934 13.627274 9.876283 44 H 3.379923 5.139721 5.008931 9.885373 6.130794 45 H 2.556605 3.927207 3.540225 8.132844 4.485807 46 H 2.766990 4.796162 4.187602 8.573784 5.083953 47 H 2.690427 4.482108 4.395359 9.435844 5.582044 48 H 3.436362 5.706855 5.403198 10.241518 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790664 2.428481 1.401914 0.000000 25 C 2.415824 2.790340 2.411564 1.386181 0.000000 26 C 8.036408 9.077366 9.031162 7.922457 6.712300 27 C 8.698156 9.605354 9.359124 8.136828 7.052821 28 C 10.081406 10.988576 10.717538 9.473057 8.413681 29 C 10.846753 11.853602 11.708624 10.518449 9.377638 30 C 10.332322 11.439327 11.457362 10.361739 9.131694 31 C 8.978968 10.109975 10.189821 9.146878 7.884998 32 H 7.949151 8.401109 8.133667 7.370257 6.859723 33 H 9.105727 10.072894 10.137745 9.239378 8.180795 34 H 5.103181 5.998806 5.846318 4.729879 3.535700 35 H 6.804417 8.074362 8.403194 7.546278 6.171290 36 H 2.932193 4.252800 5.275707 5.288990 4.291954 37 H 1.085010 2.132901 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159754 3.411008 3.874955 39 H 3.875436 3.411278 2.158934 1.084779 2.148253 40 H 3.397815 3.874507 3.394870 2.142709 1.084191 41 H 8.247634 9.040203 8.662877 7.388815 6.406134 42 H 11.923819 12.919564 12.745511 11.534629 10.415813 43 H 11.065119 12.224321 12.325103 11.275032 10.012270 44 H 7.095272 8.254011 8.567338 7.791157 6.554789 45 H 5.426139 6.526784 6.825730 6.107338 4.917499 46 H 6.440712 7.428297 7.307528 6.150609 4.920037 47 H 6.779501 7.936286 8.091789 7.127086 5.814730 48 H 7.831962 8.934997 8.935008 7.822206 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396783 2.380916 2.724048 2.396905 1.385689 32 H 5.627691 5.616321 6.436183 7.197879 7.207477 33 H 3.174481 3.708103 4.121984 4.109858 3.623784 34 H 3.195853 3.611655 4.996593 5.879351 5.635685 35 H 2.766259 4.044014 5.002117 5.059885 4.106799 36 H 7.302182 8.312449 9.600737 10.033384 9.220695 37 H 8.340707 9.143876 10.514499 11.166423 10.527502 38 H 10.055685 10.629340 12.014928 12.850689 12.390305 39 H 8.144618 8.173959 9.455471 10.593040 10.578331 40 H 5.893421 6.117284 7.455141 8.467778 8.313761 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438062 46 H 3.324187 3.653423 4.731947 5.436460 5.219785 47 H 4.007329 4.726415 5.637026 5.956953 5.402402 48 H 2.666403 3.192201 3.926339 4.232139 3.842907 31 32 33 34 35 31 C 0.000000 32 H 6.471666 0.000000 33 H 3.117151 4.163190 0.000000 34 H 4.434957 5.040863 4.990964 0.000000 35 H 2.835396 7.123701 4.775458 3.474625 0.000000 36 H 7.860971 8.761005 8.544509 5.215980 5.207847 37 H 9.150421 8.404496 9.278433 5.631521 6.818154 38 H 11.044718 9.156171 10.910963 7.022286 8.942660 39 H 9.441133 7.424234 9.518230 5.019151 8.084076 40 H 7.126804 6.495384 7.597759 2.752143 5.630500 41 H 3.369654 5.280611 4.270429 3.172605 4.523830 42 H 3.390749 7.979077 4.876940 6.933497 6.066671 43 H 2.136507 7.995574 4.120280 6.556898 4.579148 44 H 2.813147 5.156260 2.673821 3.644905 2.556494 45 H 4.109436 4.603039 3.785242 2.558526 3.022953 46 H 4.246895 7.426853 6.270561 2.645870 3.063030 47 H 4.426082 8.601691 6.839902 3.874083 2.512167 48 H 3.062230 7.887434 5.749511 3.741713 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312221 0.000000 38 H 4.712208 2.456503 0.000000 39 H 6.302924 4.960189 4.306942 0.000000 40 H 4.764162 4.301302 4.959132 2.472259 0.000000 41 H 8.207849 8.804072 10.085914 7.324340 5.425838 42 H 11.096134 12.249472 13.922034 11.567606 9.485610 43 H 9.734720 11.177342 13.144212 11.543634 9.235737 44 H 6.030622 7.107216 9.061284 8.306291 6.113514 45 H 4.832584 5.528713 7.345057 6.678563 4.606708 46 H 5.807082 6.876329 8.453219 6.377302 4.041489 47 H 5.372218 6.965032 8.865001 7.545755 5.158410 48 H 6.703002 8.111941 9.924034 8.087208 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089777 1.771802 0.000000 46 H 3.494517 6.390572 6.054328 4.766694 4.410515 47 H 4.896106 6.869989 5.981361 4.904993 4.824704 48 H 3.557334 5.128211 4.538727 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722068 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1669662502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= 0.000017 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3054 2486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 -0.000000010 0.000000725 0.000000362 2 9 0.000000325 0.000001110 0.000000660 3 9 -0.000000445 0.000000328 -0.000000116 4 8 -0.000000145 -0.000000035 -0.000000123 5 7 0.000000828 -0.000000226 0.000000363 6 7 0.000000622 -0.000000489 0.000000210 7 7 0.000001120 -0.000000507 0.000000322 8 7 -0.000000114 0.000000011 -0.000000003 9 7 -0.000000404 -0.000002069 -0.000001142 10 6 0.000000957 -0.000000857 0.000000238 11 6 0.000000740 -0.000000129 0.000000522 12 6 0.000000576 0.000000250 0.000000332 13 6 0.000000025 0.000000294 0.000000213 14 6 -0.000000171 0.000000620 0.000000140 15 6 -0.000000679 0.000000848 -0.000000015 16 6 -0.000000233 0.000000450 0.000000164 17 6 0.000000012 0.000000279 0.000000065 18 6 -0.000000098 -0.000000038 -0.000000132 19 6 -0.000000294 -0.000001745 -0.000000908 20 6 -0.000000204 -0.000000457 -0.000000401 21 6 -0.000000054 -0.000000646 -0.000000337 22 6 -0.000000216 -0.000001009 -0.000000481 23 6 -0.000000267 -0.000001324 -0.000000752 24 6 -0.000000448 -0.000001116 -0.000000862 25 6 -0.000000456 -0.000000687 -0.000000568 26 6 0.000000004 0.000000512 0.000000216 27 6 -0.000000209 0.000000321 0.000000034 28 6 -0.000000291 0.000000564 0.000000035 29 6 -0.000000094 0.000000888 0.000000342 30 6 0.000000072 0.000001090 0.000000572 31 6 0.000000078 0.000000934 0.000000417 32 1 0.000001050 -0.000001144 0.000000110 33 1 0.000000942 0.000000207 0.000000631 34 1 -0.000000173 -0.000000134 -0.000000176 35 1 -0.000000030 0.000000952 0.000000398 36 1 -0.000000005 0.000000288 0.000000122 37 1 0.000000134 -0.000000490 -0.000000118 38 1 0.000000013 -0.000001190 -0.000000488 39 1 -0.000000597 -0.000001322 -0.000000955 40 1 -0.000000496 -0.000000604 -0.000000547 41 1 -0.000000340 0.000000041 -0.000000161 42 1 -0.000000157 0.000001042 0.000000370 43 1 0.000000205 0.000001390 0.000000728 44 1 0.000000642 0.000000455 0.000000627 45 1 0.000000538 0.000000056 0.000000317 46 1 -0.000000781 0.000000538 -0.000000227 47 1 -0.000000786 0.000001036 -0.000000015 48 1 -0.000000688 0.000000988 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000035 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= -8.19D-12 DEPred=-9.92D-12 R= 8.25D-01 Trust test= 8.25D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.60124290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425223D-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 3.28290 -0.00000 0.00000 -0.00000 -0.00000 3.28290 R2 3.24020 -0.00000 0.00000 -0.00000 -0.00000 3.24020 R3 2.55951 -0.00000 0.00000 -0.00000 -0.00000 2.55951 R4 2.54136 0.00000 0.00000 0.00000 0.00000 2.54136 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54299 -0.00000 0.00000 -0.00000 -0.00000 2.54299 R9 2.73312 -0.00000 0.00000 -0.00000 -0.00000 2.73312 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R13 2.46620 0.00000 0.00000 0.00000 0.00000 2.46620 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R31 2.77684 -0.00000 0.00000 -0.00000 -0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11219 A5 2.25728 -0.00000 0.00000 0.00000 0.00000 2.25728 A6 1.78781 0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 -0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01021 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96962 -0.00000 0.00000 -0.00000 -0.00000 1.96962 A16 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A17 1.85908 0.00000 0.00000 -0.00000 -0.00000 1.85908 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91733 -0.00000 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2.09544 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A61 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08689 -0.00000 0.00000 -0.00000 -0.00000 2.08689 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.11966 -0.00000 0.00000 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0.00000 0.01325 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D106 3.12948 0.00000 0.00000 -0.00000 -0.00000 3.12948 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D112 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D116 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D117 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.806540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979446 6.699205 2 9 0 -1.993400 10.817135 2.790042 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125431 10.941166 5.939228 7 7 0 2.681434 12.650957 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039734 11.827366 5.584468 11 6 0 1.459934 12.231508 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352520 8.344485 4.379649 15 6 0 -1.369704 7.119355 3.455901 16 6 0 -1.475290 7.895659 5.810217 17 6 0 -2.183645 7.277659 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262226 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110567 6.362938 10.063666 22 6 0 0.820037 5.787095 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345723 9.012309 25 6 0 1.325506 5.920974 8.171957 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974577 28 6 0 1.302955 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997226 11.884336 6.085031 33 1 0 0.802080 12.631984 3.522958 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070012 8.960849 37 1 0 -1.020660 6.776336 10.485662 38 1 0 0.630857 5.739830 11.979834 39 1 0 3.190891 4.948706 8.607877 40 1 0 1.514012 5.969830 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986530 43 1 0 -1.566010 11.471825 0.357067 44 1 0 -0.941689 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489977 6.497027 3.635540 47 1 0 -2.265060 6.519396 3.637533 48 1 0 -1.371441 7.427338 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446982 3.884318 5.610106 2.852395 0.000000 6 N 5.938578 5.186282 6.195715 3.086688 1.350502 7 N 7.633000 5.326329 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011315 10.179039 10 C 7.218844 5.844812 6.183274 4.074114 2.083198 11 C 6.596147 4.018793 5.280787 3.826967 1.345691 12 C 4.088697 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715545 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346357 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179312 20 C 3.982868 7.642691 9.472002 4.748935 6.060294 21 C 4.699279 8.734445 10.829093 6.071581 7.054036 22 C 6.073834 9.959768 11.624503 6.958520 7.964810 23 C 6.764682 10.225740 11.204225 6.763324 8.012096 24 C 6.297186 9.316374 9.898742 5.606877 7.152274 25 C 4.981852 7.997033 8.962358 4.469004 6.128714 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624380 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931759 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068842 3.688089 3.682702 32 H 8.006537 6.919789 6.823522 4.796577 3.125392 33 H 6.777105 3.412559 5.102258 4.320581 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257274 10.605984 6.040932 6.851021 37 H 4.423466 8.746247 11.360596 6.574180 7.303826 38 H 6.770122 10.822108 12.673295 7.979551 8.812593 39 H 7.122450 9.755128 9.735630 5.795058 7.480403 40 H 4.926396 7.377031 7.952519 3.622049 5.632732 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150810 2.316421 6.159255 3.361929 2.072212 45 H 3.497260 3.846016 6.772768 2.721229 2.044538 46 H 4.208529 4.651718 5.471331 2.630653 5.189883 47 H 3.463548 4.388917 6.572896 3.945770 5.962625 48 H 4.611344 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194381 11.289717 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975586 0.000000 11 C 2.203547 1.322380 5.676522 11.356713 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743615 6.945638 3.172189 10.364941 6.792592 16 C 4.717728 6.437403 1.305059 8.894107 5.991221 17 C 6.038448 8.044366 2.306736 7.760535 7.354147 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261063 10.413453 6.486665 1.163211 9.126787 20 C 5.643295 7.882910 2.462903 5.393126 6.869457 21 C 6.555216 8.806963 3.732660 4.832392 7.736122 22 C 7.280493 9.532287 4.877857 3.510303 8.354864 23 C 7.206975 9.422740 5.089866 2.592215 8.190845 24 C 6.385339 8.562234 4.252119 3.510843 7.372962 25 C 5.552233 7.754782 2.871217 4.833503 6.672267 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509089 4.787841 28 C 5.483451 5.080324 6.531408 12.822022 5.635272 29 C 6.176061 5.530506 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208800 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683264 1.081943 33 H 3.232411 2.149312 6.169839 12.299595 3.147114 34 H 3.262025 5.057119 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932519 3.350790 7.717420 8.207711 37 H 6.921977 9.124866 4.073551 5.635897 8.125356 38 H 8.110276 10.341114 5.835952 3.493201 9.152131 39 H 6.645786 8.713425 4.891961 3.494518 7.515305 40 H 5.142759 7.242281 2.525486 5.647382 6.241136 41 H 4.189132 4.576778 4.923735 10.699352 4.595934 42 H 7.123954 6.257383 8.281095 14.916245 7.131936 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985257 2.990133 9.638225 6.683539 47 H 6.642760 7.932543 3.470415 10.546409 7.752802 48 H 6.086723 6.954826 4.179227 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789566 4.817724 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394237 8.972028 8.928024 8.919939 9.263370 20 C 7.400215 5.369014 5.282797 4.933538 5.478286 21 C 8.386832 6.411897 6.528332 6.146302 6.769059 22 C 9.268964 7.492012 7.594918 7.344600 7.885188 23 C 9.275347 7.683392 7.629001 7.543365 7.934266 24 C 8.393053 6.839681 6.597897 6.599035 6.872936 25 C 7.414570 5.641187 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715287 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131680 5.747486 5.877017 4.951739 5.671662 37 H 8.625702 6.564945 6.820687 6.312893 7.046775 38 H 10.104067 8.352772 8.556473 8.275314 8.863564 39 H 8.645932 7.296841 6.939026 7.074729 7.214817 40 H 6.869164 5.155132 4.627047 4.613642 4.791247 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346523 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956292 7.073802 8.928101 7.173416 33 H 5.731557 7.623399 7.225591 11.307021 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634031 2.675957 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379927 5.139733 5.008936 9.885368 6.130797 45 H 2.556607 3.927218 3.540229 8.132840 4.485808 46 H 2.766990 4.796158 4.187603 8.573792 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582045 48 H 3.436361 5.706851 5.403199 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922444 6.712287 27 C 8.698166 9.605363 9.359122 8.136814 7.052807 28 C 10.081415 10.988584 10.717536 9.473044 8.413667 29 C 10.846763 11.853610 11.708623 10.518437 9.377626 30 C 10.332333 11.439336 11.457360 10.361728 9.131683 31 C 8.978980 10.109984 10.189820 9.146866 7.884986 32 H 7.949172 8.401123 8.133643 7.370198 6.859668 33 H 9.105752 10.072912 10.137735 9.239341 8.180759 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040211 8.662875 7.388801 6.406119 42 H 11.923829 12.919572 12.745510 11.534617 10.415801 43 H 11.065131 12.224330 12.325102 11.275021 10.012259 44 H 7.095293 8.254027 8.567336 7.791137 6.554768 45 H 5.426163 6.526801 6.825727 6.107316 4.917474 46 H 6.440710 7.428297 7.307535 6.150622 4.920050 47 H 6.779492 7.936280 8.091795 7.127101 5.814746 48 H 7.831961 8.934997 8.935014 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616326 6.436191 7.197887 7.207485 33 H 3.174469 3.708085 4.121966 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033385 9.220697 37 H 8.340729 9.143896 10.514518 11.166443 10.527523 38 H 10.055700 10.629354 12.014942 12.850704 12.390320 39 H 8.144596 8.173936 9.455449 10.593019 10.578311 40 H 5.893395 6.117257 7.455115 8.467755 8.313738 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761010 8.544526 5.215982 5.207847 37 H 9.150443 8.404547 9.278483 5.631541 6.818161 38 H 11.044734 9.156206 10.910997 7.022299 8.942664 39 H 9.441113 7.424142 9.518170 5.019129 8.084070 40 H 7.126781 6.495297 7.597698 2.752108 5.630493 41 H 3.369654 5.280615 4.270410 3.172604 4.523829 42 H 3.390749 7.979087 4.876926 6.933497 6.066673 43 H 2.136507 7.995582 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109436 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426850 6.270549 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062228 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302932 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804090 10.085928 7.324316 5.425808 42 H 11.096136 12.249492 13.922049 11.567585 9.485587 43 H 9.734724 11.177364 13.144227 11.543615 9.235716 44 H 6.030634 7.107256 9.061310 8.306257 6.113476 45 H 4.832595 5.528756 7.345085 6.678526 4.606663 46 H 5.807077 6.876323 8.453216 6.377320 4.041512 47 H 5.372209 6.965014 8.864990 7.545779 5.158439 48 H 6.702997 8.111937 9.924033 8.087220 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 4.538616 0.000000 45 H 4.566526 7.201921 6.089776 1.771802 0.000000 46 H 3.494512 6.390567 6.054325 4.766695 4.410516 47 H 4.896103 6.869988 5.981361 4.904995 4.824704 48 H 3.557334 5.128209 4.538724 4.413890 4.739012 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774975 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1671887199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88992.chk" B after Tr= -0.000017 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3306 3041. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1332 709. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20986267 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 0.000000076 0.000000714 0.000000273 2 9 0.000000309 0.000001099 0.000000685 3 9 -0.000000461 0.000000350 -0.000000118 4 8 -0.000000149 -0.000000059 -0.000000101 5 7 0.000000509 -0.000000047 0.000000271 6 7 0.000000973 -0.000000739 0.000000276 7 7 0.000000888 -0.000000605 0.000000496 8 7 -0.000000230 0.000000103 -0.000000198 9 7 -0.000000457 -0.000002028 -0.000001188 10 6 0.000000945 -0.000000646 0.000000126 11 6 0.000001199 -0.000000008 0.000000402 12 6 0.000000374 0.000000058 0.000000406 13 6 0.000000046 0.000000338 0.000000110 14 6 -0.000000197 0.000000680 0.000000243 15 6 -0.000000617 0.000000791 -0.000000028 16 6 -0.000000147 0.000000503 0.000000025 17 6 -0.000000073 0.000000289 0.000000121 18 6 -0.000000197 -0.000000087 0.000000037 19 6 -0.000000238 -0.000001811 -0.000000858 20 6 -0.000000179 -0.000000492 -0.000000259 21 6 -0.000000027 -0.000000637 -0.000000293 22 6 -0.000000090 -0.000001034 -0.000000526 23 6 -0.000000418 -0.000001233 -0.000000811 24 6 -0.000000453 -0.000001154 -0.000000805 25 6 -0.000000359 -0.000000771 -0.000000551 26 6 -0.000000033 0.000000550 0.000000219 27 6 -0.000000222 0.000000361 0.000000002 28 6 -0.000000234 0.000000493 0.000000121 29 6 -0.000000130 0.000000915 0.000000314 30 6 0.000000084 0.000001105 0.000000487 31 6 0.000000151 0.000000894 0.000000528 32 1 0.000000986 -0.000001147 0.000000104 33 1 0.000000903 0.000000159 0.000000651 34 1 -0.000000165 -0.000000142 -0.000000142 35 1 -0.000000031 0.000000926 0.000000391 36 1 0.000000056 0.000000276 0.000000152 37 1 0.000000136 -0.000000428 -0.000000129 38 1 0.000000044 -0.000001163 -0.000000498 39 1 -0.000000622 -0.000001357 -0.000000946 40 1 -0.000000534 -0.000000617 -0.000000602 41 1 -0.000000334 0.000000057 -0.000000192 42 1 -0.000000156 0.000001043 0.000000362 43 1 0.000000192 0.000001392 0.000000729 44 1 0.000000654 0.000000485 0.000000550 45 1 0.000000535 0.000000048 0.000000382 46 1 -0.000000817 0.000000538 -0.000000247 47 1 -0.000000796 0.000001044 -0.000000010 48 1 -0.000000690 0.000000996 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000042 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= 2.55D-11 DEPred=-9.81D-12 R=-2.60D+00 Trust test=-2.60D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00273 0.00306 0.00410 0.00496 Eigenvalues --- 0.00807 0.00947 0.01211 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02068 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02506 0.03099 0.04631 0.04644 Eigenvalues --- 0.04895 0.05112 0.05455 0.05533 0.05582 Eigenvalues --- 0.05726 0.06069 0.06673 0.06712 0.07158 Eigenvalues --- 0.07411 0.08507 0.08561 0.09899 0.12612 Eigenvalues --- 0.14965 0.15565 0.15826 0.15902 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16194 0.16889 0.18536 Eigenvalues --- 0.18992 0.19253 0.20763 0.22016 0.22124 Eigenvalues --- 0.22450 0.22972 0.23082 0.23380 0.23864 Eigenvalues --- 0.23974 0.24553 0.24789 0.24844 0.24977 Eigenvalues --- 0.25070 0.25137 0.25819 0.26184 0.26631 Eigenvalues --- 0.27469 0.29404 0.29471 0.29495 0.31125 Eigenvalues --- 0.32527 0.33494 0.34439 0.34485 0.34520 Eigenvalues --- 0.34604 0.34695 0.34804 0.35320 0.35366 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35629 Eigenvalues --- 0.35694 0.35966 0.36053 0.36368 0.37092 Eigenvalues --- 0.39692 0.40378 0.41053 0.41864 0.42338 Eigenvalues --- 0.42873 0.44347 0.45359 0.45663 0.46535 Eigenvalues --- 0.46730 0.46824 0.47476 0.47528 0.47864 Eigenvalues --- 0.48024 0.48560 0.49042 0.50796 0.51384 Eigenvalues --- 0.52368 0.53712 0.54108 0.56083 0.59236 Eigenvalues --- 0.63660 0.67485 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.17385654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96425218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 -0.00000 0.00000 0.00000 0.00000 3.28290 R2 3.24020 0.00000 0.00000 0.00000 0.00000 3.24020 R3 2.55951 0.00000 0.00000 0.00000 0.00000 2.55951 R4 2.54136 -0.00000 0.00000 -0.00000 -0.00000 2.54136 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84809 0.00000 0.00000 0.00000 0.00000 1.84809 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54299 0.00000 0.00000 0.00000 0.00000 2.54299 R9 2.73312 0.00000 0.00000 0.00000 0.00000 2.73312 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49894 -0.00000 0.00000 -0.00000 -0.00000 2.49894 R13 2.46620 -0.00000 0.00000 -0.00000 -0.00000 2.46620 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R31 2.77684 0.00000 0.00000 0.00000 0.00000 2.77684 R32 2.70043 0.00000 0.00000 0.00000 0.00000 2.70043 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00000 0.00000 0.00000 0.00000 2.64923 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A5 2.25728 0.00000 0.00000 -0.00000 -0.00000 2.25728 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96962 0.00000 0.00000 0.00000 0.00000 1.96962 A16 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A17 1.85908 -0.00000 0.00000 0.00000 0.00000 1.85908 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14390 0.00000 0.00000 0.00000 0.00000 2.14391 A41 2.15702 0.00000 0.00000 -0.00000 -0.00000 2.15702 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A61 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A78 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28182 -0.00000 0.00000 0.00000 0.00000 1.28182 D6 -0.82099 0.00000 0.00000 0.00000 0.00000 -0.82099 D7 -2.92021 -0.00000 0.00000 0.00000 0.00000 -2.92021 D8 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D9 3.11645 0.00000 0.00000 0.00000 0.00000 3.11645 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55477 0.00000 0.00000 0.00001 0.00001 -1.55476 D15 2.58224 0.00000 0.00000 0.00001 0.00001 2.58225 D16 0.54376 0.00000 0.00000 0.00001 0.00001 0.54377 D17 1.55440 0.00000 0.00000 0.00001 0.00001 1.55441 D18 -0.59177 0.00000 0.00000 0.00001 0.00001 -0.59176 D19 -2.63025 0.00000 0.00000 0.00001 0.00001 -2.63023 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D24 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92938 0.00000 0.00000 0.00001 0.00001 0.92938 D31 3.04390 0.00000 0.00000 0.00000 0.00000 3.04390 D32 -1.12514 0.00000 0.00000 0.00000 0.00000 -1.12513 D33 3.05776 0.00000 0.00000 0.00000 0.00000 3.05777 D34 -1.11090 0.00000 0.00000 0.00000 0.00000 -1.11090 D35 1.00325 0.00000 0.00000 0.00000 0.00000 1.00325 D36 -1.13861 0.00000 0.00000 0.00000 0.00000 -1.13861 D37 0.97591 -0.00000 0.00000 0.00000 0.00000 0.97591 D38 3.09006 -0.00000 0.00000 0.00000 0.00000 3.09007 D39 -1.05801 -0.00000 0.00000 0.00000 0.00000 -1.05801 D40 1.07170 0.00000 0.00000 0.00000 0.00000 1.07170 D41 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D42 3.11581 -0.00000 0.00000 0.00000 0.00000 3.11581 D43 -1.03767 0.00000 0.00000 0.00000 0.00000 -1.03767 D44 1.02640 -0.00000 0.00000 0.00000 0.00000 1.02640 D45 1.00835 0.00000 0.00000 0.00000 0.00000 1.00835 D46 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D47 -1.08106 0.00000 0.00000 0.00000 0.00000 -1.08106 D48 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D49 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D50 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 D51 -1.05709 0.00000 0.00000 -0.00000 -0.00000 -1.05709 D52 -2.10966 -0.00000 0.00000 -0.00000 -0.00000 -2.10966 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00836 -0.00000 0.00000 0.00000 0.00000 1.00836 D55 3.10324 -0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08733 -0.00000 0.00000 0.00000 0.00000 3.08733 D61 -1.10098 -0.00000 0.00000 0.00000 0.00000 -1.10098 D62 0.98893 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36270 -0.00000 0.00000 -0.00001 -0.00001 2.36269 D64 -0.80738 -0.00000 0.00000 -0.00001 -0.00001 -0.80739 D65 -1.76928 -0.00000 0.00000 -0.00001 -0.00001 -1.76929 D66 1.34383 -0.00000 0.00000 -0.00001 -0.00001 1.34382 D67 0.30239 -0.00000 0.00000 -0.00001 -0.00001 0.30238 D68 -2.86769 -0.00000 0.00000 -0.00001 -0.00001 -2.86770 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10388 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02273 D73 2.86930 -0.00000 0.00000 -0.00003 -0.00003 2.86927 D74 -0.27339 -0.00000 0.00000 -0.00003 -0.00003 -0.27342 D75 -0.28805 -0.00000 0.00000 -0.00003 -0.00003 -0.28808 D76 2.85245 -0.00000 0.00000 -0.00003 -0.00003 2.85242 D77 3.13056 -0.00000 0.00000 -0.00000 -0.00000 3.13056 D78 -0.02961 -0.00000 0.00000 -0.00000 -0.00000 -0.02961 D79 -0.00996 0.00000 0.00000 -0.00000 -0.00000 -0.00996 D80 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D81 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D82 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D83 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11696 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01524 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13290 0.00000 0.00000 -0.00000 -0.00000 -3.13290 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D102 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D106 3.12948 -0.00000 0.00000 0.00000 0.00000 3.12948 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D112 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D116 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D117 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.139090D-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) 1.7372 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7146 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3544 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3448 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4041 -DE/DX = 0.0 ! ! R6 R(4,34) 0.978 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3505 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3457 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4463 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3218 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3224 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3051 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3787 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1632 -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) 1.0911 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0913 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5661 -DE/DX = 0.0 ! ! R22 R(13,26) 1.525 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5345 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5043 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0934 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -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) 1.4694 -DE/DX = 0.0 ! ! R32 R(19,23) 1.429 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4032 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4026 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3852 -DE/DX = 0.0 ! ! R36 R(21,37) 1.085 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4029 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4019 -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) 1.396 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3968 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3866 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -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) 1.3857 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.63 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3407 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6269 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0193 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3325 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4338 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2674 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3367 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1763 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5523 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2698 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4954 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9635 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5374 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8511 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.6976 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5173 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5172 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5423 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5578 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.855 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3398 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2742 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2268 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.7476 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3772 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5795 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4678 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9596 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4727 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9697 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3111 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2925 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3283 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6451 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6414 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6392 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2314 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5574 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.8367 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5881 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4777 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6309 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8764 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9928 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6747 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.327 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1938 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9511 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.855 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8299 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2494 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9123 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7686 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2653 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.964 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9853 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0597 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9547 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7531 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9591 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2875 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8365 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3519 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8097 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3266 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6936 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9758 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0375 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5702 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3923 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5796 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.966 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4544 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1374 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4152 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4474 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.333 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4156 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2514 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3507 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5874 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0618 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9908 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0216 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0593 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5763 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3809 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3312 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.4428 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.0391 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.3155 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0846 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.5595 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1297 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4679 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.4399 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.2219 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.0813 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.952 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.1559 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 89.0614 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.9052 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.7013 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0152 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5471 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0591 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.613 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1106 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4195 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4854 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9897 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7972 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9988 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.2496 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.4026 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.4653 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.197 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.6499 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4821 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.2373 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.9157 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.0478 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.6195 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.4039 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.6661 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.5227 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.454 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.8082 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.7742 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.7975 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.9402 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6219 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8772 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.6887 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5666 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.8746 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8702 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7747 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8024 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4543 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8204 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2072 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.9506 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8909 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0815 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6619 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3721 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.2598 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.373 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9951 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.325 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3069 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.737 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8785 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8395 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3021 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.3968 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.6657 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.5058 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.4317 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3677 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6967 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5705 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3651 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5478 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0494 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3912 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8896 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3611 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8228 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5886 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8731 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8343 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0339 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.371 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4294 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9894 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2062 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2104 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9936 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0059 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5019 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7766 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2805 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2779 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7592 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0188 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9441 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.5618 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3062 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8405 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0275 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9517 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0527 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0856 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.91 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9658 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0326 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0387 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9629 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0077 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9555 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9907 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0461 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.829 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0413 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.207 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979446 6.699205 2 9 0 -1.993400 10.817135 2.790042 3 9 0 2.391255 9.345363 -0.041544 4 8 0 1.083784 8.428269 4.480475 5 7 0 1.110919 11.214482 5.090747 6 7 0 2.125431 10.941166 5.939228 7 7 0 2.681434 12.650957 4.565653 8 7 0 -0.489314 7.380105 6.492298 9 7 0 3.766270 4.199836 11.972366 10 6 0 3.039734 11.827366 5.584468 11 6 0 1.459934 12.231508 4.281593 12 6 0 -0.109709 10.439034 5.114134 13 6 0 -0.053204 9.196321 4.182530 14 6 0 -1.352520 8.344485 4.379649 15 6 0 -1.369704 7.119355 3.455901 16 6 0 -1.475290 7.895659 5.810217 17 6 0 -2.183645 7.277659 8.054277 18 6 0 -0.864022 7.030415 7.772158 19 6 0 2.981166 4.681888 11.262226 20 6 0 0.123650 6.433702 8.681931 21 6 0 -0.110567 6.362938 10.063666 22 6 0 0.820037 5.787095 10.912865 23 6 0 2.016340 5.273744 10.389948 24 6 0 2.265927 5.345723 9.012309 25 6 0 1.325506 5.920974 8.171957 26 6 0 0.071779 9.645977 2.730697 27 6 0 1.188311 9.284860 1.974577 28 6 0 1.302955 9.709538 0.659563 29 6 0 0.339076 10.493224 0.044144 30 6 0 -0.779464 10.860589 0.785691 31 6 0 -0.891987 10.436122 2.099959 32 1 0 3.997226 11.884336 6.085031 33 1 0 0.802080 12.631984 3.522958 34 1 0 0.898578 7.980670 5.330049 35 1 0 -2.210884 8.979394 4.143957 36 1 0 -2.733840 7.070012 8.960849 37 1 0 -1.020660 6.776336 10.485662 38 1 0 0.630857 5.739830 11.979834 39 1 0 3.190891 4.948706 8.607877 40 1 0 1.514012 5.969830 7.105398 41 1 0 1.960968 8.672116 2.421673 42 1 0 0.462185 10.806226 -0.986530 43 1 0 -1.566010 11.471825 0.357067 44 1 0 -0.941689 11.087883 4.836112 45 1 0 -0.251798 10.115166 6.146514 46 1 0 -0.489977 6.497027 3.635540 47 1 0 -2.265060 6.519396 3.637533 48 1 0 -1.371441 7.427338 2.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927369 0.000000 3 F 8.717684 5.423025 0.000000 4 O 4.639044 4.246564 4.795748 0.000000 5 N 5.446982 3.884318 5.610106 2.852395 0.000000 6 N 5.938578 5.186282 6.195715 3.086688 1.350502 7 N 7.633000 5.326329 5.677801 4.515621 2.192191 8 N 2.556053 5.270877 7.406147 2.760565 4.384922 9 N 9.349231 12.699508 13.141581 9.011315 10.179039 10 C 7.218844 5.844812 6.183274 4.074114 2.083198 11 C 6.596147 4.018793 5.280787 3.826967 1.345691 12 C 4.088697 3.015403 5.833691 2.422628 1.446305 13 C 4.036803 2.886246 4.882663 1.404072 2.500603 14 C 2.848724 3.008583 5.879163 2.439828 3.848516 15 C 3.715545 3.808666 5.597503 2.963547 5.059276 16 C 1.737233 4.233783 7.162048 2.932703 4.268572 17 C 1.714640 6.346357 9.526145 4.977154 5.927499 18 C 2.543228 6.358948 8.775520 4.072237 5.347595 19 C 8.188873 11.582982 12.242190 7.976690 9.179312 20 C 3.982868 7.642691 9.472002 4.748935 6.060294 21 C 4.699279 8.734445 10.829093 6.071581 7.054036 22 C 6.073834 9.959768 11.624503 6.958520 7.964810 23 C 6.764682 10.225740 11.204225 6.763324 8.012096 24 C 6.297186 9.316374 9.898742 5.606877 7.152274 25 C 4.981852 7.997033 8.962358 4.469004 6.128714 26 C 5.267952 2.374889 3.627073 2.359807 3.018254 27 C 6.424966 3.624380 2.348506 2.650321 3.666054 28 C 7.595395 4.078195 1.344831 4.035970 4.683709 29 C 7.844042 3.617364 2.352948 4.949714 5.155983 30 C 6.931759 2.343705 3.610220 4.799928 4.715114 31 C 5.611389 1.354436 4.068842 3.688089 3.682702 32 H 8.006537 6.919789 6.823522 4.796577 3.125392 33 H 6.777105 3.412559 5.102258 4.320581 2.136037 34 H 4.099454 4.781287 5.739728 0.977968 3.249599 35 H 2.845804 2.292962 6.231536 3.357354 4.114172 36 H 2.448624 7.257274 10.605984 6.040932 6.851021 37 H 4.423466 8.746247 11.360596 6.574180 7.303826 38 H 6.770122 10.822108 12.673295 7.979551 8.812593 39 H 7.122450 9.755128 9.735630 5.795058 7.480403 40 H 4.926396 7.377031 7.952519 3.622049 5.632732 41 H 6.561017 4.513738 2.589565 2.251128 3.782878 42 H 8.877505 4.504722 2.597775 5.994098 6.125425 43 H 7.374140 2.555514 4.510065 5.769501 5.444254 44 H 4.150810 2.316421 6.159255 3.361929 2.072212 45 H 3.497260 3.846016 6.772768 2.721229 2.044538 46 H 4.208529 4.651718 5.471331 2.630653 5.189883 47 H 3.463548 4.388917 6.572896 3.945770 5.962625 48 H 4.611344 3.467548 4.882062 3.365592 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452408 6.445734 0.000000 9 N 9.194381 11.289717 7.632513 0.000000 10 C 1.321800 1.358184 5.749476 9.975586 0.000000 11 C 2.203547 1.322380 5.676522 11.356713 2.087242 12 C 2.434906 3.603320 3.376460 10.049187 3.473855 13 C 3.298018 4.422617 2.970499 10.011733 4.295823 14 C 4.612069 5.903650 2.477587 10.051342 5.733580 15 C 5.743615 6.945638 3.172189 10.364941 6.792592 16 C 4.717728 6.437403 1.305059 8.894107 5.991221 17 C 6.038448 8.044366 2.306736 7.760535 7.354147 18 C 5.252660 7.378511 1.378669 6.862472 6.560186 19 C 8.261063 10.413453 6.486665 1.163211 9.126787 20 C 5.643295 7.882910 2.462903 5.393126 6.869457 21 C 6.555216 8.806963 3.732660 4.832392 7.736122 22 C 7.280493 9.532287 4.877857 3.510303 8.354864 23 C 7.206975 9.422740 5.089866 2.592215 8.190845 24 C 6.385339 8.562234 4.252119 3.510843 7.372962 25 C 5.552233 7.754782 2.871217 4.833503 6.672267 26 C 4.023639 4.382610 4.427036 11.345403 4.659530 27 C 4.397727 4.502633 5.181923 11.509089 4.787841 28 C 5.483451 5.080324 6.531408 12.822022 5.635272 29 C 6.176061 5.530506 7.208081 13.915275 6.306241 30 C 5.916405 5.428752 6.690540 13.790251 6.208800 31 C 4.909161 4.873857 5.366007 12.571994 5.434684 32 H 2.101058 2.151169 6.370480 9.683264 1.081943 33 H 3.232411 2.149312 6.169839 12.299595 3.147114 34 H 3.262025 5.057119 1.907288 8.163256 4.409801 35 H 5.086765 6.131312 3.322083 10.947810 6.144511 36 H 6.908585 8.932519 3.350790 7.717420 8.207711 37 H 6.921977 9.124866 4.073551 5.635897 8.125356 38 H 8.110276 10.341114 5.835952 3.493201 9.152131 39 H 6.645786 8.713425 4.891961 3.494518 7.515305 40 H 5.142759 7.242281 2.525486 5.647382 6.241136 41 H 4.189132 4.576778 4.923735 10.699352 4.595934 42 H 7.123954 6.257383 8.281095 14.916245 7.131936 43 H 6.713334 6.094533 7.452685 14.704768 6.976031 44 H 3.262761 3.955170 4.085978 10.978897 4.118082 45 H 2.525166 4.187268 2.767045 9.223695 3.752560 46 H 5.647806 6.985257 2.990133 9.638225 6.683539 47 H 6.642760 7.932543 3.470415 10.546409 7.752802 48 H 6.086723 6.954826 4.179227 11.326936 6.993699 11 12 13 14 15 11 C 0.000000 12 C 2.523860 0.000000 13 C 3.392899 1.554160 0.000000 14 C 4.798798 2.543851 1.566110 0.000000 15 C 5.901079 3.918876 2.564166 1.534454 0.000000 16 C 5.454524 2.969529 2.522581 1.504341 2.481250 17 C 7.214530 4.789566 4.817724 3.915581 4.672539 18 C 6.681032 4.387797 4.270129 3.670766 4.346688 19 C 10.394237 8.972028 8.928024 8.919939 9.263370 20 C 7.400215 5.369014 5.282797 4.933538 5.478286 21 C 8.386832 6.411897 6.528332 6.146302 6.769059 22 C 9.268964 7.492012 7.594918 7.344600 7.885188 23 C 9.275347 7.683392 7.629001 7.543365 7.934266 24 C 8.393053 6.839681 6.597897 6.599035 6.872936 25 C 7.414570 5.641187 5.342684 5.237063 5.562505 26 C 3.319221 2.518462 1.525002 2.538021 2.997935 27 C 3.752178 3.588007 2.534612 3.622775 3.664310 28 C 4.416343 4.729798 3.809706 4.770111 4.655283 29 C 4.715287 5.090103 4.354547 5.125932 5.093428 30 C 4.372146 4.400193 3.851721 4.424444 4.634138 31 C 3.676204 3.114035 2.564715 3.127942 3.614932 32 H 3.132214 4.460769 5.220242 6.637669 7.643383 33 H 1.081055 2.858711 3.601434 4.874307 5.925388 34 H 4.414069 2.665861 1.923668 2.470438 3.065843 35 H 4.906129 2.736189 2.168900 1.093366 2.154240 36 H 8.131680 5.747486 5.877017 4.951739 5.671662 37 H 8.625702 6.564945 6.820687 6.312893 7.046775 38 H 10.104067 8.352772 8.556473 8.275314 8.863564 39 H 8.645932 7.296841 6.939026 7.074729 7.214817 40 H 6.869164 5.155132 4.627047 4.613642 4.791247 41 H 4.047173 3.828713 2.726224 3.862669 3.817599 42 H 5.547978 6.138404 5.438438 6.176504 6.056734 43 H 5.013518 5.081058 4.701135 5.099706 5.346523 44 H 2.717197 1.091096 2.189653 2.811294 4.223434 45 H 3.299525 1.091278 2.177372 2.732894 4.178994 46 H 6.091290 4.227324 2.788576 2.170434 1.092466 47 H 6.849717 4.710568 3.515004 2.171271 1.092979 48 H 5.882938 4.241242 2.831567 2.175059 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371906 0.000000 19 C 7.740331 6.610918 5.699265 0.000000 20 C 3.597314 2.535709 1.469438 4.229915 0.000000 21 C 4.722662 3.028533 2.502845 3.717700 1.403232 22 C 5.979263 4.406292 3.774379 2.452349 2.424897 23 C 6.327705 5.206813 4.270269 1.429004 2.800911 24 C 5.545473 4.944582 3.764670 2.452421 2.425325 25 C 4.161929 3.764117 2.486911 3.718374 1.402648 26 C 3.865292 6.247910 5.756146 10.290467 6.763031 27 C 4.872042 7.236139 6.550308 10.519607 7.365542 28 C 6.126830 8.529491 7.903322 11.853697 8.745299 29 C 6.579276 8.992565 8.553402 12.907271 9.546596 30 C 5.875444 8.224443 7.967942 12.730926 9.097447 31 C 4.534337 6.862811 6.616151 11.491722 7.770021 32 H 6.777427 7.956292 7.073802 8.928101 7.173416 33 H 5.731557 7.623399 7.225591 11.307021 8.092834 34 H 2.423436 4.173218 3.158107 7.099991 3.772100 35 H 2.119435 4.264651 4.333174 9.802842 5.702964 36 H 3.491722 1.080604 2.216027 6.607630 2.940737 37 H 4.829012 2.741440 2.729872 4.583053 2.163398 38 H 6.866413 5.069155 4.648098 2.675473 3.408062 39 H 6.187461 5.883547 4.634031 2.675957 3.408616 40 H 3.784473 4.035276 2.687834 4.592446 2.152612 41 H 4.888045 7.130817 6.269245 9.752851 6.897612 42 H 7.643363 10.059195 9.629652 13.924253 10.616624 43 H 6.521813 8.787466 8.671937 13.627273 9.876284 44 H 3.379927 5.139733 5.008936 9.885368 6.130797 45 H 2.556607 3.927218 3.540229 8.132840 4.485808 46 H 2.766990 4.796158 4.187603 8.573792 5.083956 47 H 2.690426 4.482100 4.395358 9.435851 5.582045 48 H 3.436361 5.706851 5.403199 10.241525 6.526183 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402895 0.000000 24 C 2.790663 2.428481 1.401914 0.000000 25 C 2.415823 2.790340 2.411564 1.386181 0.000000 26 C 8.036420 9.077375 9.031161 7.922444 6.712287 27 C 8.698166 9.605363 9.359122 8.136814 7.052807 28 C 10.081415 10.988584 10.717536 9.473044 8.413667 29 C 10.846763 11.853610 11.708623 10.518437 9.377626 30 C 10.332333 11.439336 11.457360 10.361728 9.131683 31 C 8.978980 10.109984 10.189820 9.146866 7.884986 32 H 7.949172 8.401123 8.133643 7.370198 6.859668 33 H 9.105752 10.072912 10.137735 9.239341 8.180759 34 H 5.103192 5.998815 5.846317 4.729866 3.535684 35 H 6.804420 8.074365 8.403194 7.546274 6.171286 36 H 2.932187 4.252797 5.275710 5.288997 4.291961 37 H 1.085010 2.132900 3.389737 3.875445 3.404316 38 H 2.147015 1.084641 2.159755 3.411008 3.874955 39 H 3.875435 3.411278 2.158934 1.084779 2.148253 40 H 3.397814 3.874506 3.394869 2.142708 1.084191 41 H 8.247643 9.040211 8.662875 7.388801 6.406119 42 H 11.923829 12.919572 12.745510 11.534617 10.415801 43 H 11.065131 12.224330 12.325102 11.275021 10.012259 44 H 7.095293 8.254027 8.567336 7.791137 6.554768 45 H 5.426163 6.526801 6.825727 6.107316 4.917474 46 H 6.440710 7.428297 7.307535 6.150622 4.920050 47 H 6.779492 7.936280 8.091795 7.127101 5.814746 48 H 7.831961 8.934997 8.935014 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386635 0.000000 29 C 2.829636 2.430620 1.386351 0.000000 30 C 2.446006 2.787204 2.382708 1.391396 0.000000 31 C 1.396784 2.380916 2.724048 2.396905 1.385689 32 H 5.627695 5.616326 6.436191 7.197887 7.207485 33 H 3.174469 3.708085 4.121966 4.109844 3.623777 34 H 3.195853 3.611655 4.996593 5.879350 5.635685 35 H 2.766259 4.044014 5.002118 5.059886 4.106800 36 H 7.302184 8.312450 9.600738 10.033385 9.220697 37 H 8.340729 9.143896 10.514518 11.166443 10.527523 38 H 10.055700 10.629354 12.014942 12.850704 12.390320 39 H 8.144596 8.173936 9.455449 10.593019 10.578311 40 H 5.893395 6.117257 7.455115 8.467755 8.313738 41 H 2.147774 1.082751 2.148082 3.405821 3.869861 42 H 3.913614 3.407340 2.149243 1.084166 2.164583 43 H 3.413238 3.871103 3.380551 2.164471 1.084427 44 H 2.745721 3.997021 4.937796 4.995692 4.060036 45 H 3.463040 4.490922 5.717379 6.142555 5.438061 46 H 3.324184 3.653418 4.731942 5.436455 5.219781 47 H 4.007328 4.726413 5.637024 5.956952 5.402402 48 H 2.666402 3.192200 3.926337 4.232137 3.842905 31 32 33 34 35 31 C 0.000000 32 H 6.471671 0.000000 33 H 3.117146 4.163190 0.000000 34 H 4.434957 5.040856 4.990953 0.000000 35 H 2.835397 7.123700 4.775459 3.474625 0.000000 36 H 7.860975 8.761010 8.544526 5.215982 5.207847 37 H 9.150443 8.404547 9.278483 5.631541 6.818161 38 H 11.044734 9.156206 10.910997 7.022299 8.942664 39 H 9.441113 7.424142 9.518170 5.019129 8.084070 40 H 7.126781 6.495297 7.597698 2.752108 5.630493 41 H 3.369654 5.280615 4.270410 3.172604 4.523829 42 H 3.390749 7.979087 4.876926 6.933497 6.066673 43 H 2.136507 7.995582 4.120278 6.556898 4.579150 44 H 2.813147 5.156260 2.673827 3.644904 2.556495 45 H 4.109436 4.603037 3.785245 2.558526 3.022951 46 H 4.246892 7.426850 6.270549 2.645873 3.063030 47 H 4.426082 8.601689 6.839898 3.874085 2.512168 48 H 3.062228 7.887436 5.749502 3.741717 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.312204 0.000000 38 H 4.712201 2.456502 0.000000 39 H 6.302932 4.960188 4.306942 0.000000 40 H 4.764173 4.301302 4.959132 2.472258 0.000000 41 H 8.207848 8.804090 10.085928 7.324316 5.425808 42 H 11.096136 12.249492 13.922049 11.567585 9.485587 43 H 9.734724 11.177364 13.144227 11.543615 9.235716 44 H 6.030634 7.107256 9.061310 8.306257 6.113476 45 H 4.832595 5.528756 7.345085 6.678526 4.606663 46 H 5.807077 6.876323 8.453216 6.377320 4.041512 47 H 5.372209 6.965014 8.864990 7.545779 5.158439 48 H 6.702997 8.111937 9.924033 8.087220 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953842 2.522271 0.000000 44 H 4.482283 5.996112 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Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293412 0.0722069 0.0655505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01809 -24.77212 -24.76026 -19.19385 -14.46513 Alpha occ. eigenvalues -- -14.39640 -14.39633 -14.38010 -14.36582 -10.30842 Alpha occ. eigenvalues -- -10.30413 -10.30095 -10.30073 -10.27844 -10.27159 Alpha occ. eigenvalues -- -10.26647 -10.26582 -10.26251 -10.26033 -10.25794 Alpha occ. eigenvalues -- -10.25365 -10.24732 -10.24605 -10.24413 -10.24369 Alpha occ. eigenvalues -- -10.23695 -10.23548 -10.23441 -10.23338 -10.23014 Alpha occ. eigenvalues -- -10.20854 -8.03454 -5.98100 -5.97728 -5.97464 Alpha occ. eigenvalues -- -1.25675 -1.24806 -1.10755 -1.06052 -1.00904 Alpha occ. eigenvalues -- -0.93519 -0.92861 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0.53235 0.53354 0.54058 Alpha virt. eigenvalues -- 0.54097 0.55009 0.55207 0.55838 0.56303 Alpha virt. eigenvalues -- 0.56706 0.57297 0.57614 0.58234 0.58648 Alpha virt. eigenvalues -- 0.58765 0.58955 0.59337 0.59842 0.59989 Alpha virt. eigenvalues -- 0.60177 0.60939 0.61239 0.61982 0.62432 Alpha virt. eigenvalues -- 0.63545 0.63769 0.64966 0.65516 0.65712 Alpha virt. eigenvalues -- 0.65854 0.66273 0.66803 0.67680 0.68604 Alpha virt. eigenvalues -- 0.69990 0.70346 0.70885 0.71621 0.72546 Alpha virt. eigenvalues -- 0.72738 0.73897 0.74316 0.75261 0.76677 Alpha virt. eigenvalues -- 0.77023 0.77731 0.78319 0.78614 0.78846 Alpha virt. eigenvalues -- 0.79530 0.79758 0.79918 0.80487 0.81498 Alpha virt. eigenvalues -- 0.82057 0.82349 0.82573 0.83014 0.84102 Alpha virt. eigenvalues -- 0.84204 0.84425 0.85210 0.85692 0.86456 Alpha virt. eigenvalues -- 0.86902 0.87171 0.87813 0.88365 0.88623 Alpha virt. eigenvalues -- 0.89213 0.89502 0.90317 0.90784 0.91874 Alpha virt. eigenvalues -- 0.92528 0.92778 0.93853 0.94512 0.94687 Alpha virt. eigenvalues -- 0.95625 0.96530 0.96743 0.98037 0.98772 Alpha virt. eigenvalues -- 1.00431 1.00785 1.01880 1.02178 1.02497 Alpha virt. eigenvalues -- 1.03344 1.05018 1.06890 1.09272 1.10390 Alpha virt. eigenvalues -- 1.10525 1.10712 1.11616 1.12056 1.13013 Alpha virt. eigenvalues -- 1.13936 1.14980 1.16737 1.17124 1.17968 Alpha virt. eigenvalues -- 1.19015 1.20043 1.20616 1.20980 1.21852 Alpha virt. eigenvalues -- 1.22652 1.23631 1.25006 1.26673 1.27462 Alpha virt. eigenvalues -- 1.28422 1.28591 1.29246 1.30794 1.31171 Alpha virt. eigenvalues -- 1.32831 1.33406 1.34671 1.35032 1.35615 Alpha virt. eigenvalues -- 1.36421 1.36851 1.37205 1.37561 1.37726 Alpha virt. eigenvalues -- 1.38337 1.39231 1.40303 1.40848 1.41976 Alpha virt. eigenvalues -- 1.43087 1.43269 1.44105 1.45485 1.47028 Alpha virt. eigenvalues -- 1.47225 1.48397 1.49126 1.50208 1.50706 Alpha virt. eigenvalues -- 1.51125 1.51887 1.52240 1.53902 1.54254 Alpha virt. eigenvalues -- 1.55229 1.56893 1.59440 1.60651 1.63021 Alpha virt. eigenvalues -- 1.63652 1.66315 1.66457 1.68445 1.69492 Alpha virt. eigenvalues -- 1.70565 1.73486 1.74760 1.75168 1.75947 Alpha virt. eigenvalues -- 1.76731 1.77154 1.77704 1.79059 1.79733 Alpha virt. eigenvalues -- 1.80194 1.80731 1.81729 1.81840 1.83078 Alpha virt. eigenvalues -- 1.83118 1.84168 1.85209 1.85947 1.86870 Alpha virt. eigenvalues -- 1.87233 1.88227 1.88764 1.89692 1.90501 Alpha virt. eigenvalues -- 1.91543 1.92239 1.92582 1.93180 1.93552 Alpha virt. eigenvalues -- 1.93936 1.94169 1.94707 1.95336 1.96247 Alpha virt. eigenvalues -- 1.96439 1.96965 1.97277 1.97951 1.98604 Alpha virt. eigenvalues -- 2.00370 2.00731 2.02535 2.03057 2.04844 Alpha virt. eigenvalues -- 2.05184 2.06251 2.06573 2.07264 2.08026 Alpha virt. eigenvalues -- 2.09496 2.09821 2.10649 2.11326 2.11518 Alpha virt. eigenvalues -- 2.11950 2.13597 2.14604 2.15268 2.16179 Alpha virt. eigenvalues -- 2.16874 2.18397 2.20881 2.22554 2.22782 Alpha virt. eigenvalues -- 2.23461 2.24310 2.24827 2.26451 2.26600 Alpha virt. eigenvalues -- 2.27651 2.28313 2.28904 2.29286 2.30045 Alpha virt. eigenvalues -- 2.30422 2.31717 2.32406 2.32733 2.33589 Alpha virt. eigenvalues -- 2.34909 2.35444 2.35962 2.36599 2.37369 Alpha virt. eigenvalues -- 2.39079 2.39829 2.40256 2.40419 2.41281 Alpha virt. eigenvalues -- 2.41507 2.43659 2.44544 2.45133 2.45800 Alpha virt. eigenvalues -- 2.47692 2.48834 2.49171 2.50054 2.50276 Alpha virt. eigenvalues -- 2.51123 2.51667 2.52329 2.53566 2.54288 Alpha virt. eigenvalues -- 2.55770 2.56887 2.57593 2.58047 2.58803 Alpha virt. eigenvalues -- 2.59327 2.60096 2.61488 2.62233 2.62970 Alpha virt. eigenvalues -- 2.63511 2.64454 2.65101 2.65739 2.66039 Alpha virt. eigenvalues -- 2.66794 2.68517 2.68797 2.70196 2.71120 Alpha virt. eigenvalues -- 2.71967 2.73191 2.74678 2.75462 2.75844 Alpha virt. eigenvalues -- 2.77955 2.78273 2.80067 2.81667 2.82303 Alpha virt. eigenvalues -- 2.83237 2.83461 2.84691 2.87005 2.88496 Alpha virt. eigenvalues -- 2.90014 2.91215 2.91843 2.93780 2.94507 Alpha virt. eigenvalues -- 2.96127 2.97350 3.02523 3.04190 3.05495 Alpha virt. eigenvalues -- 3.06113 3.06906 3.08143 3.08971 3.13143 Alpha virt. eigenvalues -- 3.14918 3.17802 3.18348 3.19675 3.21831 Alpha virt. eigenvalues -- 3.23717 3.25848 3.26847 3.30117 3.33847 Alpha virt. eigenvalues -- 3.36633 3.37025 3.39082 3.40231 3.46538 Alpha virt. eigenvalues -- 3.47840 3.48441 3.49045 3.50359 3.52012 Alpha virt. eigenvalues -- 3.53152 3.57868 3.59732 3.77766 3.79687 Alpha virt. eigenvalues -- 3.84144 3.96647 4.03732 4.06401 4.06981 Alpha virt. eigenvalues -- 4.10394 4.11896 4.13680 4.15849 4.16176 Alpha virt. eigenvalues -- 4.19119 4.23317 4.25617 4.27417 4.31655 Alpha virt. eigenvalues -- 4.34221 4.39156 4.41158 4.43301 4.44771 Alpha virt. eigenvalues -- 4.45969 4.47960 4.53558 4.64376 4.65186 Alpha virt. eigenvalues -- 4.69133 4.76421 4.87031 4.91600 5.31149 Alpha virt. eigenvalues -- 5.78451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.270674 -0.000059 0.000000 -0.000454 -0.000013 -0.000002 2 F -0.000059 9.098698 0.000000 0.000018 -0.000075 -0.000001 3 F 0.000000 0.000000 9.095507 0.000000 -0.000000 -0.000000 4 O -0.000454 0.000018 0.000000 8.244507 -0.002762 0.003562 5 N -0.000013 -0.000075 -0.000000 -0.002762 6.724129 0.289825 6 N -0.000002 -0.000001 -0.000000 0.003562 0.289825 6.796659 7 N -0.000000 -0.000000 0.000000 -0.000034 -0.076480 -0.068855 8 N -0.080875 -0.000000 0.000000 -0.019659 -0.000013 -0.000024 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000297 -0.116341 0.467969 11 C 0.000000 -0.000031 -0.000000 0.000495 0.380226 -0.107468 12 C 0.001364 -0.006226 0.000000 -0.060396 0.241701 -0.052405 13 C 0.001446 0.001635 -0.000032 0.231021 -0.051584 -0.002230 14 C -0.057264 -0.007006 0.000000 -0.044902 0.003792 -0.000002 15 C 0.000624 -0.000116 -0.000000 -0.005371 -0.000090 0.000000 16 C 0.312515 0.000263 -0.000000 -0.010270 0.000051 -0.000037 17 C 0.313521 -0.000000 0.000000 -0.000046 0.000000 0.000001 18 C -0.083267 0.000000 0.000000 0.000488 -0.000000 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003292 0.000000 0.000000 0.000101 -0.000000 -0.000003 21 C 0.000253 -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 0.000043 -0.000000 -0.000000 -0.000124 0.000000 0.000002 26 C -0.000220 -0.061163 0.003610 -0.051648 -0.003641 -0.000014 27 C 0.000003 0.002925 -0.038125 -0.008192 0.000853 0.000038 28 C 0.000000 -0.000063 0.284676 0.000780 -0.000018 0.000001 29 C 0.000000 0.002968 -0.043142 -0.000008 0.000013 0.000000 30 C -0.000001 -0.042983 0.003340 -0.000057 -0.000007 0.000001 31 C -0.000021 0.281290 0.000107 0.002984 -0.001093 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005309 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0.000000 -0.102814 -0.000000 0.000000 0.000000 -0.000069 18 C -0.000000 0.424149 -0.000000 -0.000000 -0.000000 -0.000012 19 C -0.000000 -0.000000 0.892819 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.063510 0.000012 -0.000000 -0.000000 0.000023 21 C -0.000000 0.004601 -0.000091 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000126 -0.000076 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000009 -0.101063 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000588 -0.000076 0.000000 0.000000 -0.000000 25 C 0.000000 -0.006559 -0.000090 0.000000 0.000000 -0.000004 26 C -0.000276 -0.000010 0.000000 -0.000028 0.004098 -0.072993 27 C -0.000192 -0.000001 -0.000000 0.000085 0.001860 0.000594 28 C -0.000018 0.000000 0.000000 0.000003 -0.000007 0.000006 29 C -0.000001 -0.000000 0.000000 -0.000000 -0.000062 0.000002 30 C 0.000004 0.000000 0.000000 -0.000001 -0.000328 -0.000101 31 C 0.000039 0.000005 0.000000 0.000002 0.000066 -0.000783 32 H -0.041176 0.000000 0.000000 0.403953 0.006098 -0.000133 33 H 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-0.285349 6 N -0.292069 7 N -0.523185 8 N -0.535245 9 N -0.538871 10 C 0.182438 11 C 0.271660 12 C -0.110978 13 C 0.237781 14 C -0.174411 15 C -0.377816 16 C 0.063153 17 C -0.396554 18 C 0.270228 19 C 0.283339 20 C 0.061789 21 C -0.155543 22 C -0.115378 23 C 0.038687 24 C -0.111578 25 C -0.145638 26 C -0.043235 27 C -0.187566 28 C 0.355144 29 C -0.186785 30 C -0.183111 31 C 0.331535 32 H 0.163030 33 H 0.188622 34 H 0.355360 35 H 0.172262 36 H 0.210104 37 H 0.163760 38 H 0.175642 39 H 0.175018 40 H 0.169252 41 H 0.176394 42 H 0.172424 43 H 0.175135 44 H 0.181941 45 H 0.183126 46 H 0.153155 47 H 0.151993 48 H 0.153348 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.346007 2 F -0.299669 3 F -0.304141 4 O -0.239841 5 N -0.285349 6 N -0.292069 7 N -0.523185 8 N -0.535245 9 N -0.538871 10 C 0.345468 11 C 0.460282 12 C 0.254088 13 C 0.237781 14 C -0.002149 15 C 0.080680 16 C 0.063153 17 C -0.186451 18 C 0.270228 19 C 0.283339 20 C 0.061789 21 C 0.008217 22 C 0.060264 23 C 0.038687 24 C 0.063440 25 C 0.023614 26 C -0.043235 27 C -0.011172 28 C 0.355144 29 C -0.014361 30 C -0.007976 31 C 0.331535 Electronic spatial extent (au): = 99945.7005 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4383 Y= 0.6893 Z= -3.0254 Tot= 11.8517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1235 YY= -193.7912 ZZ= -227.8087 XY= -93.7520 XZ= -86.5585 YZ= -6.1774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4510 YY= 12.7832 ZZ= -21.2343 XY= -93.7520 XZ= -86.5585 YZ= -6.1774 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.6913 YYY= -5053.0472 ZZZ= -3824.0760 XYY= -973.8349 XXY= -1651.3551 XXZ= -1193.9111 XZZ= -960.0490 YZZ= -1521.8680 YYZ= -1191.1388 XYZ= -544.3251 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4023.6627 YYYY= -92777.9926 ZZZZ= -57705.2084 XXXY= -2136.8638 XXXZ= -2746.2034 YYYX= -11406.4782 YYYZ= -26963.1332 ZZZX= -11926.5603 ZZZY= -23409.8598 XXYY= -15871.2268 XXZZ= -10702.7982 YYZZ= -21321.0116 XXYZ= -8312.8808 YYXZ= -4857.5188 ZZXY= -5205.8160 N-N= 3.119167188720D+03 E-N=-1.043827672831D+04 KE= 1.781231322769D+03 NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jan 4 19:08:52 2024. Job cpu time: 1 days 17 hours 44 minutes 22.2 seconds. Elapsed time: 0 days 10 hours 27 minutes 22.2 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1